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Sample records for geothermometers multicomponent geothermometers

  1. Evaluation Of Chemical Geothermometers For Calculating Reservoir...

    Open Energy Info (EERE)

    Geothermometers For Calculating Reservoir Temperatures At Nevada Geothermal Power Plants Jump to: navigation, search OpenEI Reference LibraryAdd to library Conference Paper:...

  2. Multicomponent Geothermometers | Open Energy Information

    Open Energy Info (EERE)

    of using full chemical analyses of water samples to compute the saturation indices (log(QK)) of reservoir minerals over a range of temperatures. The saturation indices are graphed...

  3. New Improved Equations For Na-K, Na-Li And Sio2 Geothermometers...

    Open Energy Info (EERE)

    Improved Equations For Na-K, Na-Li And Sio2 Geothermometers By Outlier Detection And Rejection Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article:...

  4. Derivation and calibration of semi-empirical gas geothermometers for Mahanagdong Geothermal Project, Philippines

    SciTech Connect (OSTI)

    Sanchez, D.R.

    1996-12-31

    The dissolved CO{sub 2}, H{sub 2}S, and H{sub 2} gases in Mahanagdong aquifer fluids are controlled by specific gas-mineral equilibria. At temperature range of 250 to 310 {degrees}C, CO{sub 2} is buffered by clinozoisite + K-feldspar + calcite + muscovite (illite) + quartz mineral assemblage. For H{sub 2}S and H{sub 2} dissolved gases, they are more likely buffered by pyrrhotite + pyrite + magnetite mineral assemblage at similar temperature range. Calibration of five Mahanagdong (MG) gas geothermometers is presented, three of which used CO{sub 2}, H{sub 2}S, and H{sub 2} concentration in steam. The remaining two use CO{sub 2}/H{sub 2} and H{sub 2}S/H{sub 2} ratios. The calibration is based on the relation between gas content of drillhole discharges and measured aquifer temperatures. After establishing the gas content in the aquifer, gas concentrations were computed in steam after adiabatic boiling to atmospheric condition (100 {degrees}C), to obtain gas geothermometry functions. These functions could also be used in evaluating fraction of steam condensation and temperature of phase separation. A demonstration given the Mahanagdong fumarole data, indicates that there is generally a fair relation between computed temperatures using Mahanagdong gas geothermometers and the actual field trend`s temperatures.

  5. Geochemical Techniques | Open Energy Information

    Open Energy Info (EERE)

    Geothermometers Multicomponent Geothermometers Silica Geothermometers Thermal Ion Dispersion Thermochronometry References General References Technical References No exploration...

  6. Silica Geothermometers | Open Energy Information

    Open Energy Info (EERE)

    in the Past 20 Years: Geochemistry in Geothermal Exploration, Resource Evaluation and Reservoir Management 2.0 2.1 Lectures on Geochemical Interpretation of Hydrothermal...

  7. Cation Geothermometers | Open Energy Information

    Open Energy Info (EERE)

    prospect the fastest is obtaining attractive chemical confirmation (geothermometry, gas analyses) that a thermal resource exists in that location. As with all geothermal...

  8. Chemical Geothermometers And Mixing Models For Geothermal Systems...

    Open Energy Info (EERE)

    to outline favorable places to explore for geothermal energy. Some of the qualitative methods, such as the delineation of mercury and helium anomalies in soil gases, do not...

  9. Cation Geothermometers At Lightning Dock Geothermal Area (Witcher...

    Open Energy Info (EERE)

    Usefulness useful DOE-funding Unknown Exploration Basis Part of the Geothermal Resource Evaluation and Definition (GRED) Program administered by DOE-AAO under Cooperative...

  10. Property:HydroInfo | Open Energy Information

    Open Energy Info (EERE)

    Multicomponent Geothermometers N Near Infrared Surveys O Oblique Aerial & Ground Visible Band & Thermographic Imaging Over Core Stress P Paleomagnetic Measurements...

  11. A New Improved Na-K Geothermometer By Artificial Neural Networks...

    Open Energy Info (EERE)

    567-577), Truesdell (1975; Proc. 2nd UN Symposium), Tonani (1980; Proc. Adv. Eur. Geoth. Research, 2nd Symposium), Fournier (1979a; J. Volcanol. Geotherm. Res. 5, 1-16), Nieva and...

  12. An Empirical Na-K-Ca Geothermometer For Natural Waters | Open...

    Open Energy Info (EERE)

    temperature environments ranging from 4 to 340C. The data for most geothermal waters cluster near a straight line when plotted as the function vs reciprocal of absolute...

  13. Property:StratInfo | Open Energy Information

    Open Energy Info (EERE)

    Microhole Array Multicomponent Geothermometers N Near Infrared Surveys O Oblique Aerial & Ground Visible Band & Thermographic Imaging Observation Wells Over Core Stress P...

  14. Multicomponent membranes

    DOE Patents [OSTI]

    Kulprathipanja, Santi; Kulkarni, Sudhir S.; Funk, Edward W.

    1988-01-01

    A multicomponent membrane which may be used for separating various components which are present in a fluid feed mixture comprises a mixture of a plasticizer such as a glycol and an organic polymer cast upon a porous organic polymer support. The membrane may be prepared by casting an emulsion or a solution of the plasticizer and polymer on the porous support, evaporating the solvent and recovering the membrane after curing.

  15. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    (2) electrons (2) elements (2) geothermal energy (2) geothermometers (2) ... are useful for estimating geothermal reservoir temperatures, though a ...

  16. New Design Methods and Algorithms for Multi-component Distillation...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Design Methods and Algorithms for Multi-component Distillation Processes New Design Methods and Algorithms for Multi-component Distillation Processes PDF icon multicomponent.pdf ...

  17. Evaporation of multicomponent drop arrays

    SciTech Connect (OSTI)

    Annamalai, K.; Ryan, W.; Chandra, S. (Texas A M Univ., College Station, TX (United States))

    1993-08-01

    The present paper deals with the evaporation of multicomponent fuel droplets in an array using the recently developed point source method (PSM). First, the quasisteady (QS) evaporation of an isolated, multicomponent droplet is briefly analyzed. The resultant governing equations, along with Raoult's law and the Cox-Antoine relation, constitute the set of equations needed to arrive at the solutions for: (1) the droplet surface temperature, (2) the evaporation rate of each species, and (3) the vapor mass fraction of each species at the droplet surface. The PSM, which treats the droplet as a point mass source and heat sink, is then adopted to obtain an analytic expression for the evaporation rate of a multicomponent droplet in an array of liquid droplets. Defining the correction factor ([eta]) as a ratio of the evaporation of a drop in an array to the evaporation rate of a similar isolated multicomponent drop, an expression for the correction factor is obtained. The results of the point source method (PSM) are then compared with those obtained elsewhere for a three-drop array that uses the method of images (MOI). Excellent agreement is obtained. The treatment is then extended to a binary drop array to study the effect of interdrop spacing on vaporization. 20 refs., 11 figs., 4 tabs.

  18. Geothermometry At Coso Geothermal Area (1980) | Open Energy Informatio...

    Open Energy Info (EERE)

    DOE-funding Unknown Exploration Basis Fluid temperature of feed water Notes Cation and sulfate isotope geothermometers indicate that the reservoir feeding water to the Coso Hot...

  19. Geochemistry of the Wendel-Amedee Geothermal System-California...

    Open Energy Info (EERE)

    have been identified based on the concentrations of the conservative elements C1 and B, fluid enthalpies, and the application of chemical geothermometers. One is characterized by...

  20. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    (2) electron precipitation (2) electron temperature (2) electrons (2) elements (2) geothermal energy (2) geothermometers (2) geothermometry (2) magnetic fields (2) measuring ...

  1. Geothermometry At Teels Marsh Area (Coolbaugh, Et Al., 2006)...

    Open Energy Info (EERE)

    useful DOE-funding Unknown Notes Follow up (to ASTER satellite imaging) analysis of spring and well waters yielded geothermometer reservoir estimates up to 192C References...

  2. Geothermometry At Rhodes Marsh Area (Coolbaugh, Et Al., 2006...

    Open Energy Info (EERE)

    useful DOE-funding Unknown Notes Follow up (to ASTER satellite imaging) analysis of spring and well waters yielded geothermometer reservoir estimates up to 162C References...

  3. Property:LithologyInfo | Open Energy Information

    Open Energy Info (EERE)

    Geothermometers N Near Infrared Surveys Numerical Modeling O Oblique Aerial & Ground Visible Band & Thermographic Imaging Observation Wells Over Core Stress P PSInSAR...

  4. A Multicomponent Blend as a Diesel Fuel Surrogate for Compression...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A Multicomponent Blend as a Diesel Fuel Surrogate for Compression Ignition Engine Applications Title A Multicomponent Blend as a Diesel Fuel Surrogate for Compression Ignition...

  5. DNA-mediated engineering of multicomponent enzyme crystals (Journal...

    Office of Scientific and Technical Information (OSTI)

    DNA-mediated engineering of multicomponent enzyme crystals Citation Details In-Document Search Title: DNA-mediated engineering of multicomponent enzyme crystals Authors: Brodin, ...

  6. Enthalpy Diffusion in Multicomponent Flows

    SciTech Connect (OSTI)

    Cook, A W

    2008-11-12

    The enthalpy diffusion flux in the multicomponent energy equation is a well known yet frequently neglected term. It accounts for energy changes, associated with compositional changes, resulting from species diffusion. Enthalpy diffusion is important in flows where significant mixing occurs between species of dissimilar molecular weight. The term plays a critical role in preventing local violations of the entropy condition. In simulations of nonpremixed combustion, omission of the enthalpy flux can lead to anomalous temperature gradients, which may cause mixing regions to exceed ignition conditions. The term can also play a role in generating acoustic noise in turbulent mixing layers. Euler solvers that rely on numerical diffusion to mix fluids cannot accurately predict the temperature in mixed regions. On the other hand, Navier-Stokes solvers that incorporate enthalpy diffusion can provide much more accurate results.

  7. Multi-component assembly casting

    DOE Patents [OSTI]

    James, Allister W.

    2015-10-13

    Multi-component vane segment and method for forming the same. Assembly includes: positioning a pre-formed airfoil component (12) and a preformed shroud heat resistant material (18) in a mold, wherein the airfoil component (12) and the shroud heat resistant material (18) each comprises an interlocking feature (24); preheating the mold; introducing molten structural material (46) into the mold; and solidifying the molten structural material such that it interlocks the pre-formed airfoil component (12) with respect to the preformed shroud heat resistant material (18) and is effective to provide structural support for the shroud heat resistant material (18). Surfaces between the airfoil component (12) and the structural material (46), between the airfoil component (12) and the shroud heat resistant material (18), and between the shroud heat resistant material (18) and the structural material (46) are free of metallurgical bonds.

  8. Engineering MulticomponentNanocatalystsfor Oxygen Reduction (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Engineering MulticomponentNanocatalystsfor Oxygen Reduction Citation Details In-Document Search Title: Engineering MulticomponentNanocatalystsfor Oxygen Reduction Authors: Guo, Shaojun [1] + Show Author Affiliations Los Alamos National Laboratory [Los Alamos National Laboratory Publication Date: 2014-03-27 OSTI Identifier: 1126640 Report Number(s): LA-UR-13-28233 DOE Contract Number: AC52-06NA25396 Resource Type: Conference Resource Relation: Conference: 247th ACS National

  9. Engineering MulticomponentNanocatalystsfor Oxygen Reduction (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Engineering MulticomponentNanocatalystsfor Oxygen Reduction Citation Details In-Document Search Title: Engineering MulticomponentNanocatalystsfor Oxygen Reduction × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper copy of

  10. Laser ultrasonic multi-component imaging

    DOE Patents [OSTI]

    Williams, Thomas K.; Telschow, Kenneth

    2011-01-25

    Techniques for ultrasonic determination of the interfacial relationship of multi-component systems are discussed. In implementations, a laser energy source may be used to excite a multi-component system including a first component and a second component at least in partial contact with the first component. Vibrations resulting from the excitation may be detected for correlation with a resonance pattern indicating if discontinuity exists at the interface of the first and second components.

  11. Multicomponent liquid ion exchange with chabazite zeolites

    SciTech Connect (OSTI)

    Robinson, S.M.; Arnold, W.D. Jr.; Byers, C.W.

    1993-10-01

    In spite of the increasing commercial use of zeolites for binary and multicomponent sorption, the understanding of the basic mass-transfer processes associated with multicomponent zeolite ion-exchange systems is quite limited. This study was undertaken to evaluate Na-Ca-Mg-Cs-Sr ion exchange from an aqueous solution using a chabazite zeolite. Mass-transfer coefficients and equilibrium equations were determined from experimental batch-reactor data for single and multicomponent systems. The Langmuir isotherm was used to represent the equilibrium relationship for binary systems, and a modified Dubinin-Polyani model was used for the multicomponent systems. The experimental data indicate that diffusion through the microporous zeolite crystals is the primary diffusional resistance. Macropore diffusion also significantly contributes to the mass-transfer resistance. Various mass-transfer models were compared to the experimental data to determine mass-transfer coefficients. Effective diffusivities were obtained which accurately predicted experimental data using a variety of models. Only the model which accounts for micropore and macropore diffusion occurring in series accurately predicted multicomponent data using single-component diffusivities. Liquid and surface diffusion both contribute to macropore diffusion. Surface and micropore diffusivities were determined to be concentration dependent.

  12. New Design Methods and Algorithms for Multi-component Distillation

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Processes | Department of Energy Design Methods and Algorithms for Multi-component Distillation Processes New Design Methods and Algorithms for Multi-component Distillation Processes PDF icon multicomponent.pdf More Documents & Publications CX-100137 Categorical Exclusion Determination DEVELOPMENT OF METHOD AND ALGORITHMS TO IDENTIFY EASILY IMPLEMENTABLE ENERGY-EFFICIENT LOW-COST MULTICOMPONENT DISTILLATION COLUMN TRAINS WITH LARGE ENERGY SAVINGS FOR WIDE NUMBER OF SEPARATIONS ITP

  13. Multi-component Nanoparticle Based Lubricant Additive to Improve...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Nanoparticle Based Lubricant Additive to Improve Efficiency and Durability in Engines Multi-component Nanoparticle Based Lubricant Additive to Improve Efficiency and ...

  14. Multi-component Cu-Strengthened Steel Welding Simulations: Atom...

    Office of Scientific and Technical Information (OSTI)

    Steel Welding Simulations: Atom Probe Tomography and Synchrotron X-ray Diffraction Analyses Citation Details In-Document Search Title: Multi-component Cu-Strengthened Steel Welding ...

  15. I I I . Isotherm al Multicomponent Systems

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nonequilibrium C ontrib ution to the Rate o f R eaction I I I . Isotherm al Multicomponent Systems t B. S h izg a l* Department o f C hem istry, Harvard U n iv e r sity Cambridge, M assachusetts and Lorentz I n s t it u t e fo r T h e o r e tic a l P h y sics L eid en , N etherlands and M. Karplus Department o f C hem istry, Harvard U n iv e r sity Cambridge, M assachusetts ----------------------------- L E G A L N O T I C E ----------------------------- T his report w as prepared as an accou n

  16. Trace Element Geochemical Zoning in the Roosevelt Hot Springs...

    Open Energy Info (EERE)

    this distribution may be a useful solid geothermometer. Authors O.D. Christensen, J.N. Moore and R.M. Capuano Conference GRC Annual Meeting; Salt Lake City, UT; 09091980...

  17. Colorado thermal spring water geothermometry (public dataset...

    Open Energy Info (EERE)

    chemical geothermometers for Colorado thermal springs. Data citations include Barrett, J. K. and Pearl, R. H. (1976), George, R. D., Curtis, H. A., Lester, O. C., Crook, J. K.,...

  18. Chemistry Of Thermal And Nonthermal Springs In The Vicinity Of...

    Open Energy Info (EERE)

    depths. Thermal waters at Drakesbad and in Little Hot Springs Valley have neutral-pH, low-Cl concentrations and have estimated Na-K-Ca and Na-Li geothermometer temperatures...

  19. Advective (heat sweep) geothermal systems | Open Energy Information

    Open Energy Info (EERE)

    temperatures can be predicted from the unchecked application of cation-based Na-K-Ca geo-thermometers. This study shows that in half of the prospects fully equilibrated...

  20. Mineral Selection for Multicomponent Equilibrium Geothermometry

    SciTech Connect (OSTI)

    Plamer, C. D.; Ohly, S. R.; Smith, R. W.; Neupane, G.; McLing, T.; Mattson, E.

    2015-04-01

    Multicomponent geothermometry requires knowledge of the mineral phases in the reservoir with which the geothermal fluids may be equilibrated. These minerals phases are most often alteration products rather than primary minerals. We have reviewed the literature on geothermal systems representing most major geologic environments typically associated with geothermal activity and identified potential alteration products in various environments. We have included this information in RTEst, a code we have developed to estimate reservoir conditions (temperature, CO2 fugacity) from the geochemistry of near-surface geothermal waters. The information has been included in RTEst through the addition of filters that decrease the potential number of minerals from all possibilities based on the basis species to those that are more relevant to the particular conditions in which the user is interested. The three groups of filters include host rock type (tholeiitic, calc-alkaline, silicic, siliciclastic, carbonate), water type (acidic, neutral), and the temperature range over which the alteration minerals were formed (low, medium, high). The user-chosen mineral assemblage is checked to make sure that it does not violate the Gibbs phase rule. The user can select one of three mineral saturation weighting schemes that decrease the chance the optimization from being skewed by reaction stoichiometry or analytical uncertainty.

  1. Mineral Selection for Multicomponent Equilibrium Geothermometry

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Plamer, C. D.; Ohly, S. R.; Smith, R. W.; Neupane, G.; McLing, T.; Mattson, E.

    2015-04-01

    Multicomponent geothermometry requires knowledge of the mineral phases in the reservoir with which the geothermal fluids may be equilibrated. These minerals phases are most often alteration products rather than primary minerals. We have reviewed the literature on geothermal systems representing most major geologic environments typically associated with geothermal activity and identified potential alteration products in various environments. We have included this information in RTEst, a code we have developed to estimate reservoir conditions (temperature, CO2 fugacity) from the geochemistry of near-surface geothermal waters. The information has been included in RTEst through the addition of filters that decrease the potential numbermore » of minerals from all possibilities based on the basis species to those that are more relevant to the particular conditions in which the user is interested. The three groups of filters include host rock type (tholeiitic, calc-alkaline, silicic, siliciclastic, carbonate), water type (acidic, neutral), and the temperature range over which the alteration minerals were formed (low, medium, high). The user-chosen mineral assemblage is checked to make sure that it does not violate the Gibbs phase rule. The user can select one of three mineral saturation weighting schemes that decrease the chance the optimization from being skewed by reaction stoichiometry or analytical uncertainty.« less

  2. Improved Geothermometry Through Multivariate Reaction-path Modeling and Evaluation of Geomicrobiological Influences on Geochemical Temperature Indicators: Final Report

    SciTech Connect (OSTI)

    Mattson, Earl; Smith, Robert; Fujita, Yoshiko; McLing, Travis; Neupane, Ghanashyam; Palmer, Carl; Reed, David; Thompson, Vicki

    2015-03-01

    The project was aimed at demonstrating that the geothermometric predictions can be improved through the application of multi-element reaction path modeling that accounts for lithologic and tectonic settings, while also accounting for biological influences on geochemical temperature indicators. The limited utilization of chemical signatures by individual traditional geothermometer in the development of reservoir temperature estimates may have been constraining their reliability for evaluation of potential geothermal resources. This project, however, was intended to build a geothermometry tool which can integrate multi-component reaction path modeling with process-optimization capability that can be applied to dilute, low-temperature water samples to consistently predict reservoir temperature within ±30 °C. The project was also intended to evaluate the extent to which microbiological processes can modulate the geochemical signals in some thermal waters and influence the geothermometric predictions.

  3. MPH: A Library for Distributed Multi-Component Environment

    Energy Science and Technology Software Center (OSTI)

    2001-05-01

    A growing trend in developing large and complex applications on today's Teraflops compyters is to integrate stand-alone and/or semi-independent program components into a comprehensive simulation package. We develop MPH, a multi-component handshaking library that allows component models recognize and talk to each other in a convenient and consisten way, thus to run multi-component ulti-executable applications effectively on distributed memory architectures. MPH provides the following capabilities: component name registration, resource allocation, inter-component communication, inquiry on themore » multi-component environment, standard in/out redirect. It supports the following four integration mechanisms: Multi-Component Single-Executable (MCSE); Single-Component Multi-Executable (SCME); Multi-Component Multi-Executable (MCME); Multi-instance Multi-Executable (MIME). MPH currently works on IBM SP, SGI Origin, Compaq AlphaSC, Cray T3E, and PC clusters. It is being adopted in NCAR's CCSM and Colorado State University's icosahedra grid coupled model. A joint communicator between any two components could be created. MPI communication between local processors and remote processors are invoked through component names and the local id. More functions are available to inquire the global-id, local-id, number of executales, etc.« less

  4. Method for producing nanocrystalline multicomponent and multiphase materials

    DOE Patents [OSTI]

    Eastman, J.A.; Rittner, M.N.; Youngdahl, C.J.; Weertman, J.R.

    1998-03-17

    A process for producing multi-component and multiphase nanophase materials is provided wherein a plurality of elements are vaporized in a controlled atmosphere, so as to facilitate thorough mixing, and then condensing and consolidating the elements. The invention also provides for a multicomponent and multiphase nanocrystalline material of specified elemental and phase composition having component grain sizes of between approximately 1 nm and 100 nm. This material is a single element in combination with a binary compound. In more specific embodiments, the single element in this material can be a transition metal element, a non-transition metal element, a semiconductor, or a semi-metal, and the binary compound in this material can be an intermetallic, an oxide, a nitride, a hydride, a chloride, or other compound. 6 figs.

  5. Method for producing nanocrystalline multicomponent and multiphase materials

    DOE Patents [OSTI]

    Eastman, Jeffrey A. (Woodridge, IL); Rittner, Mindy N. (Des Plaines, IL); Youngdahl, Carl J. (Westmont, IL); Weertman, Julia R. (Evanston, IL)

    1998-01-01

    A process for producing multi-component and multiphase nanophase materials is provided wherein a plurality of elements are vaporized in a controlled atmosphere, so as to facilitate thorough mixing, and then condensing and consolidating the elements. The invention also provides for a multicomponent and multiphase nanocrystalline material of specified elemental and phase composition having component grain sizes of between approximately 1 nm and 100 nm. This material is a single element in combination with a binary compound. In more specific embodiments, the single element in this material can be a transition metal element, a non-transition metal element, a semiconductor, or a semi-metal, and the binary compound in this material can be an intermetallic, an oxide, a nitride, a hydride, a chloride, or other compound.

  6. Method for FractMethod for Fracture Detection Using Multicomponent Seismic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dataure Detection Using Multicomponent Seismic Data - Energy Innovation Portal Method for FractMethod for Fracture Detection Using Multicomponent Seismic Dataure Detection Using Multicomponent Seismic Data Dr. Bryan DeVault Department of Geophysics Colorado School of Mines Contact CSM About This Technology Technology Marketing SummaryThis invention provides a method for detecting fractures in the subsurface of the earth's crust by using seismic shear waves. DescriptionAdditionally, it can be

  7. Analysis of gas centrifuge cascade for separation of multicomponent isotopes and optimal feed position

    SciTech Connect (OSTI)

    Chuntong Ying; Hongjiang Wu; Mingsheng Zhou; Yuguang Nie; Guangjun Liu

    1997-10-01

    Analysis of the concentration distribution in a gas centrifuge cascade for separation of multicomponent isotope mixtures is different from that in a cascade for separation of two-component mixtures. This paper presents the governing equations for a multicomponent isotope separation cascade. Numerically predicted separation factors for the gas centrifuge cascade agree well with the experimental data. A theoretical optimal feed position is derived for a short square cascade for a two-component mixture in a close-separation case. The optimal feed position for a gas centrifuge cascade for separation of multicomponent mixture is discussed.

  8. A generalized procedure for the prediction of multicomponent adsorption equilibria

    SciTech Connect (OSTI)

    Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas

    2015-01-01

    Prediction of multicomponent adsorption equilibria has been investigated for several decades. While there are theories available to predict the adsorption behavior of ideal mixtures, there are few purely predictive theories to account for nonidealities in real systems. Most models available for dealing with nonidealities contain interaction parameters that must be obtained through correlation with binary-mixture data. However, as the number of components in a system grows, the number of parameters needed to be obtained increases exponentially. Here, a generalized procedure is proposed, as an extension of the predictive real adsorbed solution theory, for determining the parameters of any activity model, for any number of components, without correlation. This procedure is then combined with the adsorbed solution theory to predict the adsorption behavior of mixtures. As this method can be applied to any isotherm model and any activity model, it is referred to as the generalized predictive adsorbed solution theory.

  9. A generalized procedure for the prediction of multicomponent adsorption equilibria

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas

    2015-01-01

    Prediction of multicomponent adsorption equilibria has been investigated for several decades. While there are theories available to predict the adsorption behavior of ideal mixtures, there are few purely predictive theories to account for nonidealities in real systems. Most models available for dealing with nonidealities contain interaction parameters that must be obtained through correlation with binary-mixture data. However, as the number of components in a system grows, the number of parameters needed to be obtained increases exponentially. Here, a generalized procedure is proposed, as an extension of the predictive real adsorbed solution theory, for determining the parameters of any activity model,more » for any number of components, without correlation. This procedure is then combined with the adsorbed solution theory to predict the adsorption behavior of mixtures. As this method can be applied to any isotherm model and any activity model, it is referred to as the generalized predictive adsorbed solution theory.« less

  10. Multi-component intermetallic electrodes for lithium batteries

    DOE Patents [OSTI]

    Thackeray, Michael M; Trahey, Lynn; Vaughey, John T

    2015-03-10

    Multi-component intermetallic negative electrodes prepared by electrochemical deposition for non-aqueous lithium cells and batteries are disclosed. More specifically, the invention relates to composite intermetallic electrodes comprising two or more compounds containing metallic or metaloid elements, at least one element of which can react with lithium to form binary, ternary, quaternary or higher order compounds, these compounds being in combination with one or more other metals that are essentially inactive toward lithium and act predominantly, but not necessarily exclusively, to the electronic conductivity of, and as current collection agent for, the electrode. The invention relates more specifically to negative electrode materials that provide an operating potential between 0.05 and 2.0 V vs. metallic lithium.

  11. New Design Methods and Algorithms for Multi-component Distillation Processes

    SciTech Connect (OSTI)

    2009-02-01

    This factsheet describes a research project whose main goal is to develop methods and software tools for the identification and analysis of optimal multi-component distillation configurations for reduced energy consumption in industrial processes.

  12. Multi-component solid solution alloys having high mixing entropy

    DOE Patents [OSTI]

    Bei, Hongbin

    2015-10-06

    A multi-component high-entropy alloy includes a composition selected from the following group: VNbTaTiMoWRe, VNbTaTiMoW, VNbTaTiMoRe, VNbTaTiWRe, VNbTaMoWRe, VNbTiMoWRe, VTaTiMoWRe, NbTaTiMoWRe, VNbTaTiMo, VNbTaTiW, VNbTaMoW, VNbTiMoW, VTaTiMoW, NbTaTiMoW, VNbTaTiRe, VNbTaMoRe, VNbTiMoRe, VTaTiMoRe, NbTaTiMoRe, VNbTaWRe, VNbTiWRe, VTaTiWRe, NbTaTiWRe, VNbMoWRe, VTaMoWRe, NbTaMoWRe, VTiMoWRe, NbTiMoWRe, TaTiMoWRe, wherein relative amounts of each element vary by no more than .+-.15 atomic %.

  13. Sputter deposition for multi-component thin films

    DOE Patents [OSTI]

    Krauss, A.R.; Auciello, O.

    1990-05-08

    Ion beam sputter-induced deposition using a single ion beam and a multicomponent target is capable of reproducibly producing thin films of arbitrary composition, including those which are close to stoichiometry. Using a quartz crystal deposition monitor and a computer controlled, well-focused ion beam, this sputter-deposition approach is capable of producing metal oxide superconductors and semiconductors of the superlattice type such as GaAs-AlGaAs as well as layered metal/oxide/semiconductor/superconductor structures. By programming the dwell time for each target according to the known sputtering yield and desired layer thickness for each material, it is possible to deposit composite films from a well-controlled sub-monolayer up to thicknesses determined only by the available deposition time. In one embodiment, an ion beam is sequentially directed via a set of X-Y electrostatic deflection plates onto three or more different element or compound targets which are constituents of the desired film. In another embodiment, the ion beam is directed through an aperture in the deposition plate and is displaced under computer control to provide a high degree of control over the deposited layer. In yet another embodiment, a single fixed ion beam is directed onto a plurality of sputter targets in a sequential manner where the targets are each moved in alignment with the beam under computer control in forming a multilayer thin film. This controlled sputter-deposition approach may also be used with laser and electron beams. 10 figs.

  14. Sputter deposition for multi-component thin films

    DOE Patents [OSTI]

    Krauss, Alan R.; Auciello, Orlando

    1990-01-01

    Ion beam sputter-induced deposition using a single ion beam and a multicomponent target is capable of reproducibly producing thin films of arbitrary composition, including those which are close to stoichiometry. Using a quartz crystal deposition monitor and a computer controlled, well-focused ion beam, this sputter-deposition approach is capable of producing metal oxide superconductors and semiconductors of the superlattice type such as GaAs-AlGaAs as well as layered metal/oxide/semiconductor/superconductor structures. By programming the dwell time for each target according to the known sputtering yield and desired layer thickness for each material, it is possible to deposit composite films from a well-controlled sub-monolayer up to thicknesses determined only by the available deposition time. In one embodiment, an ion beam is sequentially directed via a set of X-Y electrostatic deflection plates onto three or more different element or compound targets which are constituents of the desired film. In another embodiment, the ion beam is directed through an aperture in the deposition plate and is displaced under computer control to provide a high degree of control over the deposited layer. In yet another embodiment, a single fixed ion beam is directed onto a plurality of sputter targets in a sequential manner where the targets are each moved in alignment with the beam under computer control in forming a multilayer thin film. This controlled sputter-deposition approach may also be used with laser and electron beams.

  15. Geothermometry At Lassen Volcanic National Park Area (Janik ...

    Open Energy Info (EERE)

    sample taken had a pH of 8.35 and contained 2100 ppm Cl and 0.55 ppm NH3. Ratios of Na+K+ and Na+Cl remained nearly constant throughout the flow test. Cation geothermometers...

  16. Quantitative planar laser-induced fluorescence imaging of multi-component

    Office of Scientific and Technical Information (OSTI)

    fuel/air mixing in a firing gasoline-direct-injection engine: Effects of residual exhaust gas on quantitative PLIF (Journal Article) | SciTech Connect Journal Article: Quantitative planar laser-induced fluorescence imaging of multi-component fuel/air mixing in a firing gasoline-direct-injection engine: Effects of residual exhaust gas on quantitative PLIF Citation Details In-Document Search Title: Quantitative planar laser-induced fluorescence imaging of multi-component fuel/air mixing in a

  17. Effect of composition on the density of multi-component molten nitrate salts.

    SciTech Connect (OSTI)

    Bradshaw, Robert W.

    2009-12-01

    The density of molten nitrate salts was measured to determine the effects of the constituents on the density of multi-component mixtures. The molten salts consisted of various proportions of the nitrates of potassium, sodium, lithium and calcium. Density measurements ere performed using an Archimedean method and the results were compared to data reported in the literature for the individual constituent salts or simple combinations, such as the binary Solar Salt mixture of NaNO3 and KNO3. The addition of calcium nitrate generally ncreased density, relative to potassium nitrate or sodium nitrate, while lithium nitrate decreased density. The temperature dependence of density is described by a linear equation regardless of composition. The molar volume, and thereby, density of multi-component mixtures an be calculated as a function of temperature using a linear additivity rule based on the properties of the individual constituents.

  18. Transport properties of multicomponent thermal plasmas: Grad method versus Chapman-Enskog method

    SciTech Connect (OSTI)

    Porytsky, P. [Institute for Nuclear Research, 03680 Kyiv (Ukraine); Krivtsun, I.; Demchenko, V. [Paton Welding Institute, 03680 Kyiv (Ukraine); Reisgen, U.; Mokrov, O.; Zabirov, A. [RWTH Aachen University, ISF-Welding and Joining Institute, 52062 Aachen (Germany); Gorchakov, S.; Timofeev, A.; Uhrlandt, D. [Leibniz Institute for Plasma Science and Technology (INP Greifswald), 17489 Greifswald (Germany)

    2013-02-15

    Transport properties (thermal conductivity, viscosity, and electrical conductivity) for multicomponent Ar-Fe thermal plasmas at atmospheric pressure have been determined by means of two different methods. The transport coefficients set based on Grad's method is compared with the data obtained when using the Chapman-Enskog's method. Results from both applied methods are in good agreement. It is shown that the Grad method is suitable for the determination of transport properties of the thermal plasmas.

  19. Impact of multi-component diffusion in turbulent combustion using direct numerical simulations

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bruno, Claudio; Sankaran, Vaidyanathan; Kolla, Hemanth; Chen, Jacqueline H.

    2015-08-28

    This study presents the results of DNS of a partially premixed turbulent syngas/air flame at atmospheric pressure. The objective was to assess the importance and possible effects of molecular transport on flame behavior and structure. To this purpose DNS were performed at with two proprietary DNS codes and with three different molecular diffusion transport models: fully multi-component, mixture averaged, and imposing the Lewis number of all species to be unity.

  20. Mechanism reduction for multicomponent surrogates: A case study using toluene reference fuels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Niemeyer, Kyle E.; Sung, Chih-Jen

    2014-11-01

    Strategies and recommendations for performing skeletal reductions of multicomponent surrogate fuels are presented, through the generation and validation of skeletal mechanisms for a three-component toluene reference fuel. Using the directed relation graph with error propagation and sensitivity analysis method followed by a further unimportant reaction elimination stage, skeletal mechanisms valid over comprehensive and high-temperature ranges of conditions were developed at varying levels of detail. These skeletal mechanisms were generated based on autoignition simulations, and validation using ignition delay predictions showed good agreement with the detailed mechanism in the target range of conditions. When validated using phenomena other than autoignition, suchmore » as perfectly stirred reactor and laminar flame propagation, tight error control or more restrictions on the reduction during the sensitivity analysis stage were needed to ensure good agreement. In addition, tight error limits were needed for close prediction of ignition delay when varying the mixture composition away from that used for the reduction. In homogeneous compression-ignition engine simulations, the skeletal mechanisms closely matched the point of ignition and accurately predicted species profiles for lean to stoichiometric conditions. Furthermore, the efficacy of generating a multicomponent skeletal mechanism was compared to combining skeletal mechanisms produced separately for neat fuel components; using the same error limits, the latter resulted in a larger skeletal mechanism size that also lacked important cross reactions between fuel components. Based on the present results, general guidelines for reducing detailed mechanisms for multicomponent fuels are discussed.« less

  1. Mechanism reduction for multicomponent surrogates: A case study using toluene reference fuels

    SciTech Connect (OSTI)

    Niemeyer, Kyle E.; Sung, Chih-Jen

    2014-11-01

    Strategies and recommendations for performing skeletal reductions of multicomponent surrogate fuels are presented, through the generation and validation of skeletal mechanisms for a three-component toluene reference fuel. Using the directed relation graph with error propagation and sensitivity analysis method followed by a further unimportant reaction elimination stage, skeletal mechanisms valid over comprehensive and high-temperature ranges of conditions were developed at varying levels of detail. These skeletal mechanisms were generated based on autoignition simulations, and validation using ignition delay predictions showed good agreement with the detailed mechanism in the target range of conditions. When validated using phenomena other than autoignition, such as perfectly stirred reactor and laminar flame propagation, tight error control or more restrictions on the reduction during the sensitivity analysis stage were needed to ensure good agreement. In addition, tight error limits were needed for close prediction of ignition delay when varying the mixture composition away from that used for the reduction. In homogeneous compression-ignition engine simulations, the skeletal mechanisms closely matched the point of ignition and accurately predicted species profiles for lean to stoichiometric conditions. Furthermore, the efficacy of generating a multicomponent skeletal mechanism was compared to combining skeletal mechanisms produced separately for neat fuel components; using the same error limits, the latter resulted in a larger skeletal mechanism size that also lacked important cross reactions between fuel components. Based on the present results, general guidelines for reducing detailed mechanisms for multicomponent fuels are discussed.

  2. A combustion model for IC engine combustion simulations with multi-component fuels

    SciTech Connect (OSTI)

    Ra, Youngchul; Reitz, Rolf D.

    2011-01-15

    Reduced chemical kinetic mechanisms for the oxidation of representative surrogate components of a typical multi-component automotive fuel have been developed and applied to model internal combustion engines. Starting from an existing reduced mechanism for primary reference fuel (PRF) oxidation, further improvement was made by including additional reactions and by optimizing reaction rate constants of selected reactions. Using a similar approach to that used to develop the reduced PRF mechanism, reduced mechanisms for the oxidation of n-tetradecane, toluene, cyclohexane, dimethyl ether (DME), ethanol, and methyl butanoate (MB) were built and combined with the PRF mechanism to form a multi-surrogate fuel chemistry (MultiChem) mechanism. The final version of the MultiChem mechanism consists of 113 species and 487 reactions. Validation of the present MultiChem mechanism was performed with ignition delay time measurements from shock tube tests and predictions by comprehensive mechanisms available in the literature. A combustion model was developed to simulate engine combustion with multi-component fuels using the present MultiChem mechanism, and the model was applied to simulate HCCI and DI engine combustion. The results show that the present multi-component combustion model gives reliable performance for combustion predictions, as well as computational efficiency improvements through the use of reduced mechanism for multi-dimensional CFD simulations. (author)

  3. A mixture model for shock compression of porous multi-component reactive materials

    SciTech Connect (OSTI)

    Baer, M.R.

    1993-07-01

    A multiphase mixture model is presented to describe shock compression of highly porous, multi-component powders. Volume fractions are represented as independent kinematic variables and thermodynamically-admissible phase interaction constitutive models are formulated in the context of a three phase system. Numerical solutions of the multiphase flow equations simulated impact on a porous layer of mixed powders of Al and Fe{sub 2}O{sub 3}. The multiphase model predicts dispersive compaction waves which have features similar to observed time-resolved pressure measurements.

  4. First and second order approximations to stage numbers in multicomponent enrichment cascades

    SciTech Connect (OSTI)

    Scopatz, A.

    2013-07-01

    This paper describes closed form, Taylor series approximations to the number product stages in a multicomponent enrichment cascade. Such closed form approximations are required when a symbolic, rather than a numeric, algorithm is used to compute the optimal cascade state. Both first and second order approximations were implemented. The first order solution was found to be grossly incorrect, having the wrong functional form over the entire domain. On the other hand, the second order solution shows excellent agreement with the 'true' solution over the domain of interest. An implementation of the symbolic, second order solver is available in the free and open source PyNE library. (authors)

  5. Arbitrary amplitude ion-acoustic waves in a multicomponent plasma with superthermal species

    SciTech Connect (OSTI)

    El-Tantawy, S. A.; Moslem, W. M.

    2011-11-15

    Properties of fully nonlinear ion-acoustic waves in a multicomponent plasma consisting of warm positive ions, superthermal electrons, as well as positrons, and dust impurities have been investigated. By using the hydrodynamic model for ions and superthermal electron/positron distribution, a Sagdeev potential has been derived. Existence conditions for large amplitude solitary and shock waves are presented. In order to show that the characteristics of the solitary and shock waves are influenced by the plasma parameters, the relevant numerical analysis of the Sagdeev potential is presented. The nonlinear structures, as predicted here, may be associated with the electrostatic perturbations in interstellar medium.

  6. A Robust MEMS Based Multi-Component Sensor for 3D Borehole Seismic Arrays

    SciTech Connect (OSTI)

    Paulsson Geophysical Services

    2008-03-31

    The objective of this project was to develop, prototype and test a robust multi-component sensor that combines both Fiber Optic and MEMS technology for use in a borehole seismic array. The use such FOMEMS based sensors allows a dramatic increase in the number of sensors that can be deployed simultaneously in a borehole seismic array. Therefore, denser sampling of the seismic wave field can be afforded, which in turn allows us to efficiently and adequately sample P-wave as well as S-wave for high-resolution imaging purposes. Design, packaging and integration of the multi-component sensors and deployment system will target maximum operating temperature of 350-400 F and a maximum pressure of 15000-25000 psi, thus allowing operation under conditions encountered in deep gas reservoirs. This project aimed at using existing pieces of deployment technology as well as MEMS and fiber-optic technology. A sensor design and analysis study has been carried out and a laboratory prototype of an interrogator for a robust borehole seismic array system has been assembled and validated.

  7. Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions

    SciTech Connect (OSTI)

    CHEN,KEN S.; EVANS,GREGORY H.; LARSON,RICHARD S.; NOBLE,DAVID R.; HOUF,WILLIAM G.

    2000-01-01

    A phenomenological model was developed for multicomponent transport of charged species with simultaneous electrochemical reactions in concentrated solutions, and was applied to model processes in a thermal battery cell. A new general framework was formulated and implemented in GOMA (a multidimensional, multiphysics, finite-element computer code developed and being enhanced at Sandia) for modeling multidimensional, multicomponent transport of neutral and charged species in concentrated solutions. The new framework utilizes the Stefan-Maxwell equations that describe multicomponent diffusion of interacting species using composition-insensitive binary diffusion coefficients. The new GOMA capability for modeling multicomponent transport of neutral species was verified and validated using the model problem of ternary gaseous diffusion in a Stefan tube. The new GOMA-based thermal battery computer model was verified using an idealized battery cell in which concentration gradients are absent; the full model was verified by comparing with that of Bernardi and Newman (1987) and validated using limited thermal battery discharge-performance data from the open literature (Dunning 1981) and from Sandia (Guidotti 1996). Moreover, a new Liquid Chemkin Software Package was developed, which allows the user to handle manly aspects of liquid-phase kinetics, thermodynamics, and transport (particularly in terms of computing properties). Lastly, a Lattice-Boltzmann-based capability was developed for modeling pore- or micro-scale phenomena involving convection, diffusion, and simplified chemistry; this capability was demonstrated by modeling phenomena in the cathode region of a thermal battery cell.

  8. Chromium Phase Behavior in a Multi-Component Borosilicate Glass Melt

    SciTech Connect (OSTI)

    Hrma, Pavel R.; Vienna, John D.; Wilson, B. K.; Plaisted, Trevor J.; Heald, Steve M.

    2006-07-31

    This paper reports the phase behavior of a multicomponent borosilicate glass melt with 0?3 mass% Cr2O3 at 800?1500C in equilibrium with air. Both upper and lower liquidus temperatures were observed. When the temperature was between the upper and lower liquidus temperatures, eskolaite (Cr2O3) formed in melts with >2 mass% Cr2O3. Below the lower liquidus temperature, a dispersed chromate phase appeared in the melt that eventually became macroscopically segregated. The chemical durability of the glasses was virtually unaffected by chromium concentration. The particular glass studied was prototypic for the vitrification of high-Cr high-level radioactive wastes stored in underground tanks at the Hanford site. The results suggest a significant potential cost benefit for Hanford tank waste cleanup.

  9. Mass separation of a multicomponent plasma flow in a curvilinear magnetic field

    SciTech Connect (OSTI)

    Papernyi, V. L.; Krasov, V. I.

    2011-11-15

    The motion of a metal plasma flow of a vacuum-arc discharge in a transportation plasma-optical system with a curvilinear magnetic field is studied experimentally and numerically. The flow position at the output of the system is shown to depend on the cathode material, which determines the mass-to-charge ratio of plasma ions. As a result, the flow with a greater ion mass-to-charge ratio moves along a trajectory with a larger radius. A similar effect is observed in the case of a multicomponent plasma flow generated by a composite cathode. The results of two-fluid MHD simulations of a plasma flow propagating in a curvilinear magnetic field agree qualitatively with the experimental data.

  10. Global optimization of multicomponent distillation configurations: 2. Enumeration based global minimization algorithm

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Nallasivam, Ulaganathan; Shah, Vishesh H.; Shenvi, Anirudh A.; Huff, Joshua; Tawarmalani, Mohit; Agrawal, Rakesh

    2016-02-10

    We present a general Global Minimization Algorithm (GMA) to identify basic or thermally coupled distillation configurations that require the least vapor duty under minimum reflux conditions for separating any ideal or near-ideal multicomponent mixture into a desired number of product streams. In this algorithm, global optimality is guaranteed by modeling the system using Underwood equations and reformulating the resulting constraints to bilinear inequalities. The speed of convergence to the globally optimal solution is increased by using appropriate feasibility and optimality based variable-range reduction techniques and by developing valid inequalities. As a result, the GMA can be coupled with already developedmore » techniques that enumerate basic and thermally coupled distillation configurations, to provide for the first time, a global optimization based rank-list of distillation configurations.« less

  11. Intrinsic fluctuations of dust grain charge in multi-component plasmas

    SciTech Connect (OSTI)

    Shotorban, B.

    2014-03-15

    A master equation is formulated to model the states of the grain charge in a general multi-component plasma, where there are electrons and various kinds of positive or negative ions that are singly or multiply charged. A Fokker-Planck equation is developed from the master equation through the system-size expansion method. The Fokker-Planck equation has a Gaussian solution with a mean and variance governed by two initial-value differential equations involving the rates of the attachment of ions and electrons to the dust grain. Also, a Langevin equation and a discrete stochastic method are developed to model the time variation of the grain charge. Grain charging in a plasma containing electrons, protons, and alpha particles with Maxwellian distributions is considered as an example problem. The Gaussian solution is in very good agreement with the master equation solution numerically obtained for this problem.

  12. Low-temperature geothermal assessment of the Santa Clara and Virgin River Valleys, Washington County, Utah

    SciTech Connect (OSTI)

    Budding, K.E.; Sommer, S.N.

    1986-01-01

    Exploration techniques included the following: (1) a temperature survey of springs, (2) chemical analyses and calculated geothermometer temperatures of water samples collected from selected springs and wells, (3) chemical analyses and calculated geothermometer temperatures of spring and well water samples in the literature, (4) thermal gradients measured in accessible wells, and (5) geology. The highest water temperature recorded in the St. George basin is 42/sup 0/C at Pah Tempe Hot Springs. Additional spring temperatures higher than 20/sup 0/C are at Veyo Hot Spring, Washington hot pot, and Green Spring. The warmest well water in the study area is 40/sup 0/C in Middleton Wash. Additional warm well water (higher than 24.5/sup 0/C) is present north of St. George, north of Washington, southeast of St. George, and in Dameron Valley. The majority of the Na-K-Ca calculated reservoir temperatures range between 30/sup 0/ and 50/sup 0/C. Anomalous geothermometer temperatures were calculated for water from Pah Tempe and a number of locations in St. George and vicinity. In addition to the known thermal areas of Pah Tempe and Veyo Hot Spring, an area north of Washington and St. George is delineated in this study to have possible low-temperature geothermal potential.

  13. Multi-component testing using HZ-PAN and AgZ-PAN Sorbents for OSPREY Model validation

    SciTech Connect (OSTI)

    Garn, Troy G.; Greenhalgh, Mitchell; Lyon, Kevin L.; Law, Jack D.

    2015-04-01

    In efforts to further develop the capability of the Off-gas SeParation and RecoverY (OSPREY) model, multi-component tests were completed using both HZ-PAN and AgZ-PAN sorbents. The primary purpose of this effort was to obtain multi-component xenon and krypton capacities for comparison to future OSPREY predicted multi-component capacities using previously acquired Langmuir equilibrium parameters determined from single component isotherms. Experimental capacities were determined for each sorbent using two feed gas compositions of 1000 ppmv xenon and 150 ppmv krypton in either a helium or air balance. Test temperatures were consistently held at 220 K and the gas flowrate was 50 sccm. Capacities were calculated from breakthrough curves using TableCurve 2D software by Jandel Scientific. The HZ-PAN sorbent was tested in the custom designed cryostat while the AgZ-PAN was tested in a newly installed cooling apparatus. Previous modeling validation efforts indicated the OSPREY model can be used to effectively predict single component xenon and krypton capacities for both engineered form sorbents. Results indicated good agreement with the experimental and predicted capacity values for both krypton and xenon on the sorbents. Overall, the model predicted slightly elevated capacities for both gases which can be partially attributed to the estimation of the parameters and the uncertainty associated with the experimental measurements. Currently, OSPREY is configured such that one species adsorbs and one does not (i.e. krypton in helium). Modification of OSPREY code is currently being performed to incorporate multiple adsorbing species and non-ideal interactions of gas phase species with the sorbent and adsorbed phases. Once these modifications are complete, the sorbent capacities determined in the present work will be used to validate OSPREY multicomponent adsorption predictions.

  14. Subsurface Multiphase Flow and Multicomponent Reactive Transport Modeling using High-Performance Computing

    SciTech Connect (OSTI)

    Hammond, Glenn E.; Lichtner, Peter C.; Lu, Chuan

    2007-07-16

    Numerical modeling has become a critical tool to the U.S. Department of Energy for evaluating the environmental impact of alternative energy sources and remediation strategies for legacy waste sites. Unfortunately, the physical and chemical complexity of many sites overwhelms the capabilities of even most state of the art groundwater models. Of particular concern are the representation of highly-heterogeneous stratified rock/soil layers in the subsurface and the biological and geochemical interactions of chemical species within multiple fluid phases. Clearly, there is a need for higher-resolution modeling (i.e. more spatial, temporal, and chemical degrees of freedom) and increasingly mechanistic descriptions of subsurface physicochemical processes. We present SciDAC-funded research being performed in the development of PFLOTRAN, a parallel multiphase flow and multicomponent reactive transport model. Written in Fortran90, PFLOTRAN is founded upon PETSc data structures and solvers. We are employing PFLOTRAN in the simulation of uranium transport at the Hanford 300 Area, a contaminated site of major concern to the Department of Energy, the State of Washington, and other government agencies. By leveraging the billions of degrees of freedom available through high-performance computation using tens of thousands of processors, we can better characterize the release of uranium into groundwater and its subsequent transport to the Columbia River, and thereby better understand and evaluate the effectiveness of various proposed remediation strategies.

  15. Effects of multi-component diffusion and heat release on laminar diffusion flame liftoff

    SciTech Connect (OSTI)

    Li, Zhiliang; Chen, Ruey-Hung [Department of Mechanical, Materials and Aerospace Engineering, University of Central Florida, Orlando, FL 32816-2450 (United States); Phuoc, Tran X. [National Energy Technology Laboratory, Department of Energy, P.O. Box 10940, MS 84-340, Pittsburgh, PA 15261 (United States)

    2010-08-15

    Numerical simulations were conducted of the liftoff and stabilization phenomena of laminar jet diffusion flames of inert-diluted C{sub 3}H{sub 8} and CH{sub 4} fuels. Both non-reacting and reacting jets were investigated, including multi-component diffusivities and heat release effects (buoyancy and gas expansion). The role of Schmidt number for non-reacting jets was investigated, with no conclusive Schmidt number criterion for liftoff previously arrived at in similarity solutions. The cold-flow simulation for He-diluted CH{sub 4} fuel does not predict flame liftoff; however, adding heat release reaction lead to the prediction of liftoff, which is consistent with experimental observations. Including reaction was also found to improve liftoff height prediction for C{sub 3}H{sub 8} flames, with the flame base location differing from that in the similarity solution - the intersection of the stoichiometric and iso-velocity (equal to 1-D flame speed) is not necessary for flame stabilization (and thus liftoff). Possible mechanisms other than that proposed for similarity solution may better help to explain the stabilization and liftoff phenomena. (author)

  16. Directly imaging steeply-dipping fault zones in geothermal fields with multicomponent seismic data

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chen, Ting; Huang, Lianjie

    2015-07-30

    For characterizing geothermal systems, it is important to have clear images of steeply-dipping fault zones because they may confine the boundaries of geothermal reservoirs and influence hydrothermal flow. Elastic reverse-time migration (ERTM) is the most promising tool for subsurface imaging with multicomponent seismic data. However, conventional ERTM usually generates significant artifacts caused by the cross correlation of undesired wavefields and the polarity reversal of shear waves. In addition, it is difficult for conventional ERTM to directly image steeply-dipping fault zones. We develop a new ERTM imaging method in this paper to reduce these artifacts and directly image steeply-dipping fault zones.more » In our new ERTM method, forward-propagated source wavefields and backward-propagated receiver wavefields are decomposed into compressional (P) and shear (S) components. Furthermore, each component of these wavefields is separated into left- and right-going, or downgoing and upgoing waves. The cross correlation imaging condition is applied to the separated wavefields along opposite propagation directions. For converted waves (P-to-S or S-to-P), the polarity correction is applied to the separated wavefields based on the analysis of Poynting vectors. Numerical imaging examples of synthetic seismic data demonstrate that our new ERTM method produces high-resolution images of steeply-dipping fault zones.« less

  17. Geochemistry Sampling for Traditional and Multicomponent Equilibrium Geothermometry in Southeast Idaho

    SciTech Connect (OSTI)

    Cannon, Cody; Wood, Thomas; Neupane, Ghanashyam; McLing, Travis; Mattson, Earl; Dobson, Patrick; Conrad, Mark

    2014-10-01

    The Eastern Snake River Plain (ESRP) is an area of high regional heat flux due the movement of the North American Plate over the Yellowstone Hotspot beginning ca.16 Ma. Temperature gradients between 45-60 °C/km (up to double the global average) have been calculated from deep wells that penetrate the upper aquifer system (Blackwell 1989). Despite the high geothermal potential, thermal signatures from hot springs and wells are effectively masked by the rapid flow of cold groundwater through the highly permeable basalts of the Eastern Snake River Plain aquifer (ESRPA) (up to 500+ m thick). This preliminary study is part of an effort to more accurately predict temperatures of the ESRP deep thermal reservoir while accounting for the effects of the prolific cold water aquifer system above. This study combines the use of traditional geothermometry, mixing models, and a multicomponent equilibrium geothermometry (MEG) tool to investigate the geothermal potential of the ESRP. In March, 2014, a collaborative team including members of the University of Idaho, the Idaho National Laboratory, and the Lawrence Berkeley National Laboratory collected 14 thermal water samples from and adjacent to the Eastern Snake River Plain. The preliminary results of chemical analyses and geothermometry applied to these samples are presented herein.

  18. Multiphase flow and multicomponent reactive transport model of the ventilation experiment in Opalinus clay

    SciTech Connect (OSTI)

    Zheng, L.; Samper, J.; Montenegro, L.; Major, J.C.

    2008-10-15

    During the construction and operational phases of a high-level radioactive waste (HLW) repository constructed in a clay formation, ventilation of underground drifts will cause desaturation and oxidation of the rock. The Ventilation Experiment (VE) was performed in a 1.3 m diameter unlined horizontal microtunnel on Opalinus clay at Mont Terri underground research laboratory in Switzerland to evaluate the impact of desaturation on rock properties. A multiphase flow and reactive transport model of VE is presented here. The model accounts for liquid, vapor and air flow, evaporation/condensation and multicomponent reactive solute transport with kinetic dissolution of pyrite and siderite and local-equilibrium dissolution/precipitation of calcite, ferrihydrite, dolomite, gypsum and quartz. Model results reproduce measured vapor flow, liquid pressure and hydrochemical data and capture the trends of measured relative humidities, although such data are slightly overestimated near the rock interface due to uncertainties in the turbulence factor. Rock desaturation allows oxygen to diffuse into the rock and triggers pyrite oxidation, dissolution of calcite and siderite, precipitation of ferrihydrite, dolomite and gypsum and cation exchange. pH in the unsaturated rock varies from 7.8 to 8 and is buffered by calcite. Computed changes in the porosity and the permeability of Opalinus clay in the unsaturated zone caused by oxidation and mineral dissolution/precipitation are smaller than 5%. Therefore, rock properties are not expected to be affected significantly by ventilation of underground drifts during construction and operational phases of a HLW repository in clay.

  19. Directly imaging steeply-dipping fault zones in geothermal fields with multicomponent seismic data

    SciTech Connect (OSTI)

    Chen, Ting; Huang, Lianjie

    2015-07-30

    For characterizing geothermal systems, it is important to have clear images of steeply-dipping fault zones because they may confine the boundaries of geothermal reservoirs and influence hydrothermal flow. Elastic reverse-time migration (ERTM) is the most promising tool for subsurface imaging with multicomponent seismic data. However, conventional ERTM usually generates significant artifacts caused by the cross correlation of undesired wavefields and the polarity reversal of shear waves. In addition, it is difficult for conventional ERTM to directly image steeply-dipping fault zones. We develop a new ERTM imaging method in this paper to reduce these artifacts and directly image steeply-dipping fault zones. In our new ERTM method, forward-propagated source wavefields and backward-propagated receiver wavefields are decomposed into compressional (P) and shear (S) components. Furthermore, each component of these wavefields is separated into left- and right-going, or downgoing and upgoing waves. The cross correlation imaging condition is applied to the separated wavefields along opposite propagation directions. For converted waves (P-to-S or S-to-P), the polarity correction is applied to the separated wavefields based on the analysis of Poynting vectors. Numerical imaging examples of synthetic seismic data demonstrate that our new ERTM method produces high-resolution images of steeply-dipping fault zones.

  20. A sequential partly iterative approach for multicomponent reactive transport with CORE2D

    SciTech Connect (OSTI)

    Samper, J.; Xu, T.; Yang, C.

    2008-11-01

    CORE{sup 2D} V4 is a finite element code for modeling partly or fully saturated water flow, heat transport and multicomponent reactive solute transport under both local chemical equilibrium and kinetic conditions. It can handle coupled microbial processes and geochemical reactions such as acid-base, aqueous complexation, redox, mineral dissolution/precipitation, gas dissolution/exsolution, ion exchange, sorption via linear and nonlinear isotherms, sorption via surface complexation. Hydraulic parameters may change due to mineral precipitation/dissolution reactions. Coupled transport and chemical equations are solved by using sequential iterative approaches. A sequential partly-iterative approach (SPIA) is presented which improves the accuracy of the traditional sequential noniterative approach (SNIA) and is more efficient than the general sequential iterative approach (SIA). While SNIA leads to a substantial saving of computing time, it introduces numerical errors which are especially large for cation exchange reactions. SPIA improves the efficiency of SIA because the iteration between transport and chemical equations is only performed in nodes with a large mass transfer between solid and liquid phases. The efficiency and accuracy of SPIA are compared to those of SIA and SNIA using synthetic examples and a case study of reactive transport through the Llobregat Delta aquitard in Spain. SPIA is found to be as accurate as SIA while requiring significantly less CPU time. In addition, SPIA is much more accurate than SNIA with only a minor increase in computing time. A further enhancement of the efficiency of SPIA is achieved by improving the efficiency of the Newton-Raphson method used for solving chemical equations. Such an improvement is obtained by working with increments of log-concentrations and ignoring the terms of the Jacobian matrix containing derivatives of activity coefficients. A proof is given for the symmetry and non-singularity of the Jacobian matrix. Numerical analyses performed with synthetic examples confirm that these modifications improve the efficiency and convergence of the iterative algorithm.

  1. Subsurface Multiphase Flow and Multicomponent Reactive Transport Modeling using High-Performance Computing

    SciTech Connect (OSTI)

    Hammond, Glenn E.; Lichtner, Peter C.; Lu, Chuan

    2007-08-01

    Numerical modeling has become a critical tool to the Department of Energy for evaluating the environmental impact of alternative energy sources and remediation strategies for legacy waste sites. Unfortunately, the physical and chemical complexity of many sites overwhelms the capabilities of even most state of the art groundwater models. Of particular concern are the representation of highly-heterogeneous stratified rock/soil layers in the subsurface and the biological and geochemical interactions of chemical species within multiple fluid phases. Clearly, there is a need for higher-resolution modeling (i.e. more spatial, temporal, and chemical degrees of freedom) and increasingly mechanistic descriptions of subsurface physicochemical processes. We present research being performed in the development of PFLOTRAN, a parallel multiphase flow and multicomponent reactive transport model. Written in Fortran90, PFLOTRAN is founded upon PETSc data structures and solvers and has exhibited impressive strong scalability on up to 4000 processors on the ORNL Cray XT3. We are employing PFLOTRAN in the simulation of uranium transport at the Hanford 300 Area, a contaminated site of major concern to the Department of Energy, the State of Washington, and other government agencies where overly-simplistic historical modeling erroneously predicted decade removal times for uranium by ambient groundwater flow. By leveraging the billions of degrees of freedom available through high-performance computation using tens of thousands of processors, we can better characterize the release of uranium into groundwater and its subsequent transport to the Columbia River, and thereby better understand and evaluate the effectiveness of various proposed remediation strategies.

  2. Vaporization modeling of petroleum-biofuel drops using a hybrid multi-component approach

    SciTech Connect (OSTI)

    Zhang, Lei; Kong, Song-Charng

    2010-11-15

    Numerical modeling of the vaporization characteristics of multi-component fuel mixtures is performed in this study. The fuel mixtures studied include those of binary components, biodiesel, diesel-biodiesel, and gasoline-ethanol. The use of biofuels has become increasingly important for reasons of environmental sustainability. Biofuels are often blended with petroleum fuels, and the detailed understanding of the vaporization process is essential to designing a clean and efficient combustion system. In this study, a hybrid vaporization model is developed that uses continuous thermodynamics to describe petroleum fuels and discrete components to represent biofuels. The model is validated using the experimental data of n-heptane, n-heptane-n-decane mixture, and biodiesel. Since biodiesel properties are not universal due to the variation in feedstock, methods for predicting biodiesel properties based on the five dominant fatty acid components are introduced. Good levels of agreement in the predicted and measured drop size histories are obtained. Furthermore, in modeling the diesel-biodiesel drop, results show that the drop lifetime increases with the biodiesel concentration in the blend. During vaporization, only the lighter components of diesel fuel vaporize at the beginning. Biodiesel components do not vaporize until some time during the vaporization process. On the other hand, results of gasoline-ethanol drops indicate that both fuels start to vaporize once the process begins. At the beginning, the lighter components of gasoline have a slightly higher vaporization rate than ethanol. After a certain time, ethanol vaporizes faster than the remaining gasoline components. At the end, the drop reduces to a regular gasoline drop with heavier components. Overall, the drop lifetime increases as the concentration of ethanol increases in the drop due to the higher latent heat. (author)

  3. A Multicomponent Blend as a Diesel Fuel Surrogate for Compression Ignition Engine Applications

    SciTech Connect (OSTI)

    Pei, Yuanjiang; Mehl, Marco; Liu, Wei; Lu, Tianfeng; Pitz, William J.; Som, Sibendu

    2015-05-12

    A mixture of n-dodecane and m-xylene is investigated as a diesel fuel surrogate for compression ignition engine applications. Compared to neat n-dodecane, this binary mixture is more representative of diesel fuel because it contains an alkyl-benzene which represents an important chemical class present in diesel fuels. A detailed multi-component mechanism for n-dodecane and m-xylene was developed by combining a previously developed n-dodecane mechanism with a recently developed mechanism for xylenes. The xylene mechanism is shown to reproduce experimental ignition data from a rapid compression machine and shock tube, speciation data from the jet stirred reactor and flame speed data. This combined mechanism was validated by comparing predictions from the model with experimental data for ignition in shock tubes and for reactivity in a flow reactor. The combined mechanism, consisting of 2885 species and 11754 reactions, was reduced to a skeletal mechanism consisting 163 species and 887 reactions for 3D diesel engine simulations. The mechanism reduction was performed using directed relation graph (DRG) with expert knowledge (DRG-X) and DRG-aided sensitivity analysis (DRGASA) at a fixed fuel composition of 77% of n-dodecane and 23% m-xylene by volume. The sample space for the reduction covered pressure of 1 – 80 bar, equivalence ratio of 0.5 – 2.0, and initial temperature of 700 – 1600 K for ignition. The skeletal mechanism was compared with the detailed mechanism for ignition and flow reactor predictions. Finally, the skeletal mechanism was validated against a spray flame dataset under diesel engine conditions documented on the Engine Combustion Network (ECN) website. These multi-dimensional simulations were performed using a Representative Interactive Flame (RIF) turbulent combustion model. Encouraging results were obtained compared to the experiments with regards to the predictions of ignition delay and lift-off length at different ambient temperatures.

  4. DESIGN, SYNTHESIS AND STUDY OF MULTI-COMPONENT AND INTEGRATED SYSTEMS FOR LIGHT-DRIVEN HYDROGEN GENERATION

    SciTech Connect (OSTI)

    Professor Richard Eisenberg

    2012-07-18

    The research focussed on fundamental problems in the conversion of light to stored chemical energy. Specifically, work was completed on the design, synthesis and study of multi-component super- and supramolecular systems for photoinduced charge separation, one of the key steps in artificial photosynthesis, and on the use of these and related systems for the photochemical generation of H2 from water. At the center of these systems are chromophores comprised of square planar coordinated Pt(II) ions with arylacetylide and either diimine or terpyridyl ligands. Previous work had shown that the chromophores are photoluminescent in fluid solution with long-lived metal-to-ligand charge transfer (3MLCT) excited states that are necessarily directional. An advance which set the stage for a number of proposed studies was the light-driven production of hydrogen from water using a Pt(terpyridyl)(arylacetylide)+ chromophore and a sacrificial electron donor. The reaction is catalytic and appears to rival previously reported ruthenium bipyridyl systems in terms of H2 production. Variation of system components and mechanistic studies were conducted to understand better the individual steps in the overall process and how to improve its efficiency. Success with light driven H2 generation was employed as a key probe as new systems were constructed consisting of triads for photoinduced charge separation placed in close proximity to the H2 generating catalyst - a Pt colloid - through direct linkage or supramolecular interactions with the polymer used to stabilize the colloid. In order to prepare new donor-chromophore-acceptor (D-C-A) triads and associated D-C and C-A dyads, new ligands were synthesized having functional groups for different coupling reactions such as simple amide formation and Pd-catalyzed coupling. In these systems, the donor was attached to the arylacetylide ligands and the acceptor was linked to the diimine or terpyridyl chelate. Research under the contract proved successful in the development of synthetic methodologies to make multi-component systems designed so as to maintain electronic communication between components held in a defined spatial arrangement. Systems effective for light driven H2 generation were examined by photophysical methods including transient absorption spectroscopy to observe charge-separated states and chart their dynamics. Quantum yields for hydrogen production were also measured. Additional studies examined the effectiveness of these systems for H2 generation and involved the development of new catalysts and systems based thereon. From these studies, a better understanding of initial steps in the light driven generation of hydrogen were obtained.

  5. Inversion of multicomponent seismic data and rock-physics intepretation for evaluating lithology, fracture and fluid distribution in heterogeneous anisotropic reservoirs

    SciTech Connect (OSTI)

    Ilya Tsvankin; Kenneth L. Larner

    2004-11-17

    Within the framework of this collaborative project with the Lawrence Livermore National Laboratory (LLNL) and Stanford University, the Colorado School of Mines (CSM) group developed and implemented a new efficient approach to the inversion and processing of multicomponent, multiazimuth seismic data in anisotropic media. To avoid serious difficulties in the processing of mode-converted (PS) waves, we devised a methodology for transforming recorded PP- and PS-wavefields into the corresponding SS-wave reflection data that can be processed by velocity-analysis algorithms designed for pure (unconverted) modes. It should be emphasized that this procedure does not require knowledge of the velocity model and can be applied to data from arbitrarily anisotropic, heterogeneous media. The azimuthally varying reflection moveouts of the PP-waves and constructed SS-waves are then combined in anisotropic stacking-velocity tomography to estimate the velocity field in the depth domain. As illustrated by the case studies discussed in the report, migration of the multicomponent data with the obtained anisotropic velocity model yields a crisp image of the reservoir that is vastly superior to that produced by conventional methods. The scope of this research essentially amounts to building the foundation of 3D multicomponent, anisotropic seismology. We have also worked with the LLNL and Stanford groups on relating the anisotropic parameters obtained from seismic data to stress, lithology, and fluid distribution using a generalized theoretical treatment of fractured, poroelastic rocks.

  6. Dating thermal events at Cerro Prieto using fission-track annealing

    SciTech Connect (OSTI)

    Sanford, S.J.; Elders, W.A.

    1981-01-01

    The duration of heating in the Cerro Prieto reservoir was estimated by relating the fading of spontaneous fission tracks in detrital apatite to observed temperatures. The rate of fading is a function of both time and temperature. The apparent fission track age of the detrital apatites then, is a function of both their source age and their time-temperature history. Data from laboratory experiments and geologic fading studies were compiled from published sources to produce lines of iso-annealing for apatite in time-temperature space. Fission track ages were calculated for samples from two wells at Cerro Prieto, one with an apparently simple and one with an apparently complex thermal history. Temperatures were estimated by empirical vitrinite reflectance geothermometry, fluid inclusion homogenization and oxygen isotope equilibrium. These estimates were compared with logs of measured borehole temperatures. The temperature in well T-366, where complete annealing first occurs, was estimated to be between 160 and 180{sup 0}C. Complete annealing at these temperatures requires 10{sup 4} and 10{sup 3} years, respectively. Well M-94 has an apparently complex thermal history. Geothermometers in this well indicate temperatures some 50 to 100{sup 0}C higher than those measured directly in the borehole. Fission tracks are partially preserved in M-94 where paleotemperatures were as high as 200{sup 0}C and are erased where geothermometers indicate temperatures of 250{sup 0}C. This implies a thermal event less than 10{sup 1} years and greater than 10{sup 0} years in duration.

  7. Multicomponent Seismic Analysis and Calibration to Improve Recovery from Algal Mounds: Application to the Roadrunner/Towaoc area of the Paradox Basin, UTE Mountain UTE Reservation, Colorado

    SciTech Connect (OSTI)

    Joe Hachey

    2007-09-30

    The goals of this project were: (1) To enhance recovery of oil contained within algal mounds on the Ute Mountain Ute tribal lands. (2) To promote the use of advanced technology and expand the technical capability of the Native American Oil production corporations by direct assistance in the current project and dissemination of technology to other Tribes. (3) To develop an understanding of multicomponent seismic data as it relates to the variations in permeability and porosity of algal mounds, as well as lateral facies variations, for use in both reservoir development and exploration. (4) To identify any undiscovered algal mounds for field-extension within the area of seismic coverage. (5) To evaluate the potential for applying CO{sub 2} floods, steam floods, water floods or other secondary or tertiary recovery processes to increase production. The technical work scope was carried out by: (1) Acquiring multicomponent seismic data over the project area; (2) Processing and reprocessing the multicomponent data to extract as much geological and engineering data as possible within the budget and time-frame of the project; (3) Preparing maps and data volumes of geological and engineering data based on the multicomponent seismic and well data; (4) Selecting drilling targets if warranted by the seismic interpretation; (5) Constructing a static reservoir model of the project area; and (6) Constructing a dynamic history-matched simulation model from the static model. The original project scope covered a 6 mi{sup 2} (15.6 km{sup 2}) area encompassing two algal mound fields (Towaoc and Roadrunner). 3D3C seismic data was to acquired over this area to delineate mound complexes and image internal reservoir properties such as porosity and fluid saturations. After the project began, the Red Willow Production Company, a project partner and fully-owned company of the Southern Ute Tribe, contributed additional money to upgrade the survey to a nine-component (3D9C) survey. The purpose of this upgrade to nine components was to provide additional shear wave component data that might prove useful in delineating internal mound reservoir attributes. Also, Red Willow extended the P-wave portion of the survey to the northwest of the original 6 mi{sup 2} (15.6 km{sup 2}) 3D9C area in order to extend coverage further to the northwest to the Marble Wash area. In order to accomplish this scope of work, 3D9C seismic data set covering two known reservoirs was acquired and processed. Three-dimensional, zero-offset vertical seismic profile (VSP) data was acquired to determine the shear wave velocities for processing the sh3Dseismic data. Anisotropic velocity, and azimuthal AVO processing was carried out in addition to the conventional 3D P-wave data processing. All P-, PS- and S-wave volumes of the seismic data were interpreted to map the seismic response. The interpretation consisted of conventional cross-plots of seismic attributes vs. geological and reservoir engineering data, as well as multivariate and neural net analyses to assess whether additional resolution on exploration and engineering parameters could be achieved through the combined use of several seismic variables. Engineering data in the two reservoirs was used to develop a combined lithology, structure and permeability map. On the basis of the seismic data, a well was drilled into the northern mound trend in the project area. This well, Roadrunner No.9-2, was brought into production in late April 2006 and continues to produce modest amounts of oil and gas. As of the end of August 2007, the well has produced approximately 12,000 barrels of oil and 32,000 mcf of gas. A static reservoir model was created from the seismic data interpretations and well data. The seismic data was tied to various markers identified in the well logs, which in turn were related to lithostratigraphy. The tops and thicknesses of the various units were extrapolated from well control based upon the seismic data that was calibrated to the well picks. The reservoir engineering properties were available from a number of wells in the project area. Multivariate regressions of seismic attributes versus engineering parameters, such as porosity, were then used to guide interpolation away from well control. These formed the basis for dynamic reservoir simulations. The simulations were used to assess the potential for additional reservoir development, and to provide insight as to how well the multivariate approach worked for assigning more realistic values of internal mound reservoir properties.

  8. Investigation of warm-cloud microphysics using a multi-component cloud model: Interactive effects of the aerosol spectrum. Master's thesis

    SciTech Connect (OSTI)

    Zahn, S.G.

    1993-12-01

    Clouds, especially low, warm, boundary-layer clouds, play an important role in regulating the earth's climate due to their significant contribution to the global albedo. The radiative effects of individual clouds are controlled largely by cloud microstructure, which is itself sensitive to the concentration and spectral distribution of the atmospheric aerosol. Increases in aerosol particle concentrations from anthropogenic activity could result in increased cloud albedo and global cloudiness, increasing the amount of reflected solar radiation. However, the effects of increased aerosol particle concentrations could be offset by the presence of giant or ultragiant aerosol particles. A one-dimensional, multi-component microphysical cloud model has been used to demonstrate the effects of aerosol particle spectral variations on the microstructure of warm clouds. Simulations performed with this model demonstrate that the introduction of increased concentrations of giant aerosol particles has a destabilizing effect on the cloud microstructure. Also, it is shown that warm-cloud microphysical processes modify the aerosol particle spectrum, favoring the generation of the largest sized particles via the collision-coalescence process. These simulations provide further evidence that the effect of aerosol particles on cloud microstructure must be addressed when considering global climate forecasts.

  9. Effect of hydrothermal condition on the formation of multi-component oxides of Ni-based metallic glass under high temperature water near the critical point

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kim, J. S.; Kim, S. Y.; Kim, D. H.; Ott, R. T.; Kim, H. G.; Lee, M. H.

    2015-07-01

    The specific feature of multi-component oxides synthesized by hydrothermal process under high temperature (633 K) and highly pressurized water (18.9 MPa) near critical point. Effects of hydrothermal processing duration times 24 hours and 72 hours, respectively, on the oxide formation of the Ni59Zr20Ti16Si2Sn3 metallic glass synthesized by powder metallurgy process were characterized by X-ray diffractometer, differential scanning calorimeter along with the particle size, morphology and crystalline phase of the oxides. The crystallization of the needle-shape NiTiO3, ZrTiO4 and ZrSnO4 ternary oxide phases observed on the surface of metallic glass at below glass transition temperature and the morphology of oxide phasesmore » changed to plate-shape around 2 μm in diameter by the increase processing time. This hydrothermal processing in subcritical water provides accelerated dense metal oxide crystals due to the reaction medium being at higher pressure than conventional oxidation processing.« less

  10. Effect of hydrothermal condition on the formation of multi-component oxides of Ni-based metallic glass under high temperature water near the critical point

    SciTech Connect (OSTI)

    Kim, J. S.; Kim, S. Y.; Kim, D. H.; Ott, R. T.; Kim, H. G.; Lee, M. H.

    2015-07-01

    The specific feature of multi-component oxides synthesized by hydrothermal process under high temperature (633 K) and highly pressurized water (18.9 MPa) near critical point. Effects of hydrothermal processing duration times 24 hours and 72 hours, respectively, on the oxide formation of the Ni59Zr20Ti16Si2Sn3 metallic glass synthesized by powder metallurgy process were characterized by X-ray diffractometer, differential scanning calorimeter along with the particle size, morphology and crystalline phase of the oxides. The crystallization of the needle-shape NiTiO3, ZrTiO4 and ZrSnO4 ternary oxide phases observed on the surface of metallic glass at below glass transition temperature and the morphology of oxide phases changed to plate-shape around 2 μm in diameter by the increase processing time. This hydrothermal processing in subcritical water provides accelerated dense metal oxide crystals due to the reaction medium being at higher pressure than conventional oxidation processing.

  11. Improving the Monitoring, Verification, and Accounting of CO{sub 2} Sequestered in Geologic Systems with Multicomponent Seismic Technology and Rock Physics Modeling

    SciTech Connect (OSTI)

    Alkan, Engin; DeAngelo, Michael; Hardage, Bob; Sava, Diana; Sullivan, Charlotte; Wagner, Donald

    2012-12-31

    Research done in this study showed that P-SV seismic data provide better spatial resolution of geologic targets at our Appalachian Basin study area than do P-P data. This finding is important because the latter data (P-P) are the principal seismic data used to evaluate rock systems considered for CO{sub 2} sequestration. The increase in P-SV{sub 1} resolution over P-P resolution was particularly significant, with P-SV{sub 1} wavelengths being approximately 40-percent shorter than P-P wavelengths. CO{sub 2} sequestration projects across the Appalachian Basin should take advantage of the increased resolution provided by converted-shear seismic modes relative to P-wave seismic data. In addition to S-wave data providing better resolution of geologic targets, we found S-wave images described reservoir heterogeneities that P-P data could not see. Specifically, a channel-like anomaly was imaged in a key porous sandstone interval by P-SV{sub 1} data, and no indication of the feature existed in P-P data. If any stratigraphic unit is considered for CO{sub 2} storage purposes, it is important to know all heterogeneities internal to the unit to understand reservoir compartmentalization. We conclude it is essential that multicomponent seismic data be used to evaluate all potential reservoir targets whenever a CO{sub 2} storage effort is considered, particularly when sequestration efforts are initiated in the Appalachian Basin. Significant differences were observed between P-wave sequences and S- wave sequences in data windows corresponding to the Oriskany Sandstone, a popular unit considered for CO{sub 2} sequestration. This example demonstrates that S-wave sequences and facies often differ from P-wave sequences and facies and is a principle we have observed in every multicomponent seismic interpretation our research laboratory has done. As a result, we now emphasis elastic wavefield seismic stratigraphy in our reservoir characterization studies, which is a science based on the concept that the same weight must be given to S-wave sequences and facies as is given to P-wave sequences and facies. This philosophy differs from the standard practice of depending on only conventional P-wave seismic stratigraphy to characterize reservoir units. The fundamental physics of elastic wavefield seismic stratigraphy is that S- wave modes sense different sequences and facies across some intervals than does a P-wave mode because S-wave displacement vectors are orthogonal to P- wave displacement vectors and thus react to a different rock fabric than do P waves. Although P and S images are different, both images can still be correct in terms of the rock fabric information they reveal.

  12. Application of a High-Throughput Analyzer in Evaluating Solid Adsorbents for Post-Combustion Carbon Capture via Multicomponent Adsorption of CO2, N-2, and H2O

    SciTech Connect (OSTI)

    Mason, JA; McDonald, TM; Bae, TH; Bachman, JE; Sumida, K; Dutton, JJ; Kaye, SS; Long, JR

    2015-04-15

    Despite the large number of metal-organic frameworks that have been studied in the context of post-combustion carbon capture, adsorption equilibria of gas mixtures including CO2, N-2, and H2O, which are the three biggest components of the flue gas emanating from a coal- or natural gas-fired power plant, have never been reported. Here, we disclose the design and validation of a high-throughput multicomponent adsorption instrument that can measure equilibrium adsorption isotherms for mixtures of gases at conditions that are representative of an actual flue gas from a power plant. This instrument is used to study 15 different metal-organic frameworks, zeolites, mesoporous silicas, and activated carbons representative of the broad range of solid adsorbents that have received attention for CO2 capture. While the multicomponent results presented in this work provide many interesting fundamental insights, only adsorbents functionalized with alkylamines are shown to have any significant CO2 capacity in the presence of N-2 and H2O at equilibrium partial pressures similar to those expected in a carbon capture process. Most significantly, the amine-appended metal organic framework mmen-Mg-2(dobpdc) (mmen = N,N'-dimethylethylenediamine, dobpdc (4-) = 4,4'-dioxido-3,3'-biphenyldicarboxylate) exhibits a record CO2 capacity of 4.2 +/- 0.2 mmol/g (16 wt %) at 0.1 bar and 40 degrees C in the presence of a high partial pressure of H2O.

  13. Rare-earth elements in hot brines (165 to 190 degree C) from the Salton Sea geothermal field

    SciTech Connect (OSTI)

    Lepel, E.A.; Laul, J.C.; Smith, M.R.

    1988-01-01

    Rare-earth element (REE) concentrations are important indicators for revealing various chemical fractionation processes (water/rock interactions) and source region geochemistry. Since the REE patterns are characteristic of geologic materials (basalt, granite, shale, sediments, etc.) and minerals (K-feldspar, calcite, illite, epidote, etc.), their study in geothermal fluids may serve as a geothermometer. The REE study may also enable us to address the issue of groundwater mixing. In addition, the behavior of the REE can serve as analogs of the actinides in radioactive waste (e.g., neodymium is an analog of americium and curium). In this paper, the authors port the REE data for a Salton Sea Geothermal Field (SSGF) brine (two aliquots: port 4 at 165{degree}C and port 5 at 190{degree}C) and six associated core samples.

  14. Carbonyl sulphide (COS) in geothermal fluids; An example from the Larderello field (Italy)

    SciTech Connect (OSTI)

    Chiodini, G. ); Cioni, R.; Raco, B. ); Scandiffio, G. )

    1991-01-01

    This paper reports that the carbonyl sulphide (COS) content in the fluids of 12 wells in the Larderello geothermal field ranges from 0.005 to 0.1 {mu}m mol/mol. Measured data are comparable with the theoretical concentrations, considering a homogeneous gas phase at the temperature and pressure conditions of the reservoir. However, the low temperature dependence of equilibrium constants of reactions involving COS prevents us from using them as geothermometers. On the contrary, P{sub CO{sub 2}} estimates in the gas equilibration zone can be inferred from the H{sub 2}S/COS ratio. The calculated CO{sub 2} partial pressures are comparable with those estimated by means of the H{sub 2}/CO ratio.

  15. Colorado's hydrothermal resource base: an assessment

    SciTech Connect (OSTI)

    Pearl, R.H.

    1981-01-01

    As part of its effort to more accurately describe the nations geothrmal resource potential, the US Department of Energy/Division of Geothermal Energy contracted with the Colorado Geological survey to appraise the hydrothermal (hot water) geothermal resources of Colorado. Part of this effort required that the amount of energy that could possibly be contained in the various hydrothermal systems in Colorado be estimated. The findings of that assessment are presented. To make these estimates the geothermometer reservoir temperatures estimated by Barrett and Pearl (1978) were used. In addition, the possible reservoir size and extent were estimated and used. This assessment shows that the total energy content of the thermal systems in Colorado could range from 4.872 x 10{sup 15} BTU's to 13.2386 x 10{sup 15} BTU's.

  16. Geothermal prospecting by geochemical methods on natural gas and water discharges in the Vulsini Mts Volcanic District (Central Italy)

    SciTech Connect (OSTI)

    Duchi, V.; Minissale, A.A.; Ortino, S.; Romani, L.

    1987-01-01

    The Latera and Torre Alfina geothermal fields were discovered in the Vulsini Mts district (central Italy) in the 70s. The fluid produced by the two geothermal systems is a high rhoCO/sub 2/(around 7 MPa) sodium chloride solution (T.D.S. is 9200 ppm at Latera and 7800 at Torre Alfina), with high SiO/sub 2/ and H/sub 3/BO/sub 3/ contents. The fluid temperature taken at well bottom is about 155/sup 0/C at Torre Alfina, whereas at Latera it ranges from 200 to over 350/sup 0/C. In spite of these temperatures, recorded in producing wells, previous geochemical prospectings using geothermometers in natural thermal manifestations had predicted temperatures no higher than 140/sup 0/C in all the Vulsini district. This contrasting feature between real temperatures and those evaluated during prospecting is caused by the fast circulation of large amounts of meteoric waters in the aquifer located in the shallow parts of the carbonate reservoir formations, and by the short interaction between the latter and the deep geothermal fluids. In the present study a new geochemical survey on thermal and cold springs, stream samples, as well as natural gas emissions has been carried out. A critical review of the main geothermometers, some considerations about the hydraulic behavior of the reservoir formations, and the cross comparison between NH/sub 4//sup +//B ratio, rhoCO/sub 2/ and SiO/sub 2/ content in both cold and thermal waters, have led to the conclusion that in the Vulsini Mts there are no shallow anomalous areas apart from those already discovered at Latera and Torre Alfina. The present method could be successfully applied in other geothermal systems, where the potential reservoir is represented by carbonate formations.

  17. Combining Multicomponent Seismic Attributes, New Rock Physics Models, and In Situ Data to Estimate Gas-Hydrate Concentrations in Deep-Water, Near-Seafloor Strata of the Gulf of Mexico

    SciTech Connect (OSTI)

    Bureau of Economic Geology

    2009-04-30

    The Bureau of Economic Geology was contracted to develop technologies that demonstrate the value of multicomponent seismic technology for evaluating deep-water hydrates across the Green Canyon area of the Gulf of Mexico. This report describes the methodologies that were developed to create compressional (P-P) and converted-shear (P-SV) images of near-seafloor geology from four-component ocean-bottom-cable (4C OBC) seismic data and the procedures used to integrate P-P and P-SV seismic attributes with borehole calibration data to estimate hydrate concentration across two study areas spanning 16 and 25 lease blocks (or 144 and 225 square miles), respectively. Approximately 200 km of two-dimensional 4C OBC profiles were processed and analyzed over the course of the 3-year project. The strategies we developed to image near-seafloor geology with 4C OBC data are unique, and the paper describing our methodology was peer-recognized with a Best Paper Award by the Society of Exploration Geophysicists in the first year of the project (2006). Among the valuable research findings demonstrated in this report, the demonstrated ability to image deep-water near-seafloor geology with sub-meter resolution using a standard-frequency (10-200 Hz) air gun array on the sea surface and 4C sensors on the seafloor has been the accomplishment that has received the most accolades from professional peers. Our study found that hydrate is pervasive across the two study areas that were analyzed but exists at low concentrations. Although our joint inversion technique showed that in some limited areas, and in some geologic units across those small areas, hydrates occupied up to 40-percent of the sediment pore space, we found that when hydrate was present, hydrate concentration tended to occupy only 10-percent to 20-percent of the pore volume. We also found that hydrate concentration tended to be greater near the base of the hydrate stability zone than it was within the central part of the stability zone.

  18. Engineering MulticomponentNanocatalystsfor Oxygen Reduction ...

    Office of Scientific and Technical Information (OSTI)

    States Language: English Subject: Energy Storage(25); Materials Science(36); Nanoscience & Nanotechnology(77) Energy Sciences; Inorganic and Physical Chemistry; Material Science

  19. Multi-Component Harvesting of Wheat Straw

    SciTech Connect (OSTI)

    None

    2006-06-01

    The objective of this project is to develop commercially-viable technologies that will potentially overcome these barriers and enable the use of wheat residues as an inexpensive feedstock resource.

  20. Multicomponent Protein Cage Architectures for Photocatalysis

    SciTech Connect (OSTI)

    Douglas, Trevor

    2014-11-21

    The central focus of the work performed under this award has been to develop the bacteriophage P22 viral capsid as a vehicle for the encapsulation of catalyticaly active cargo materials and study their utility towards economic energy harvesting systems. We have demonstrated that the capsid of the bacteriophage P22 can be used to genetically program the assembly and encapsulation of a range of inorganic nanoparticles and protein cargoes. The P22 capsid uses a scaffold protein (SP) to direct the assembly of its coat protein (CP) into icosahedral capsids. By creating a genetic fusion of a desired cargo enzyme or a small peptide that can act as a nucleation site for subsequent NP growth, we have demonstrated the co-assembly of these SP-fusions and CP into stable “nano-reactors”. The cargo is sequestered inside the engineered capsid and can either be used directly as a nanocatalyst or for the nucleation and growth of inorganic or organic nanoparticles or polymers. The synthetic cargos (NP or polymers) were shown to have photocatalytic activity. The time dependent photophysics of a select few of these systems were studied to determine the underlying mechanisms and efficiency of light harversting. Enzyme cargos encapsulated within the P22 were thermally activated catalysts and their kinetic behavior was characterized. During the course of this work we have demonstrated that the method is a robust means to harness biology for materials applications and have initiated work into assembling the P22 nanoreactors into hierarchically ordered materials. The successful implementation of the work performed under this DOE grant provides us with a great deal of knowledge and a library of components to go forward towards the development of bioinspired catalytic materials for energy harvesting.

  1. Multi-component hydrogen storage material

    DOE Patents [OSTI]

    Faheem, Syed A.; Lewis, Gregory J.; Sachtler, J.W. Adriaan; Low, John J.; Lesch, David A.; Dosek, Paul M.; Wolverton, Christopher M.; Siegel, Donald J.; Sudik, Andrea C.; Yang, Jun

    2010-09-07

    A reversible hydrogen storage composition having an empirical formula of: Li.sub.(x+z)N.sub.xMg.sub.yB.sub.zH.sub.w where 0.4.ltoreq.x.ltoreq.0.8; 0.2.ltoreq.y.ltoreq.0.6; 0

  2. The use of Ahuachapan fluid chemistry to indicate natural state conditions and reservoir processes during exploitation

    SciTech Connect (OSTI)

    Treusdell, A.H. ); Aunzo, Z.; Bodvarsson, G. ); Alonso, J.; Campos, A. )

    1989-01-01

    Chemical analyses of production fluids from Ahuachapan, El Salvador, have been used to indicate natural state reservoir fluid temperatures and chloride concentrations and reservoir processes resulting from exploitation. Geothermometer temperatures (Na--K--Ca and SiO{sub 2}) and calculated aquifer Cl for early flows show a gradient from about 265{degree}C and 9000 ppM Cl in the western part of the well field to 235{degree}C and 6000 ppM Cl in the eastern part. The geochemical temperatures are 10--20{degree}C higher than early downhole measurements. Since exploitation started, pressures have declined over most of the drilled area with boiling and excess-enthalpy discharges in the eastern and western parts. In the center of the field, a number of wells show mixing with cooler, less-saline water. These wells are nearly coincident with a major NE-SW oriented fault that may be the conduit for downward recharge of cooler fluids from an overlying aquifer. 12 refs., 9 figs., 1 tab.

  3. I/S and C/S mixed layers, some indicators of recent physical-chemical changes in active geothermal systems: The case study of Chipilapa (El Salvador)

    SciTech Connect (OSTI)

    Beaufort, D.; Papapanagiotou, P.; patrier, P.; Fouillac, A.M.; Traineau, H.

    1996-01-24

    I/S and C/S mixed layers from the geothermal field of Chipilapa (El Salvador) have been studied in details in order to reevaluate their potential use as indicator of the thermodynamic conditions in which they were formed. It is funded that overprinting of clay bearing alteration stages is common. For a given alteration stage, the spatial variation of I/S and C/S mixed layer ininerals is controlled by kinetics of mixed layer transformation and not only by temperature. Clay geo-thermometers cannot give reliable results because the present crystal-chemical states of the I/S and C/S mixed layers is not their initial state, it was aquired during the overall hydrothermal history which post dated the nucleation of smectitic clay material at high temperature. Occurrences of smectites or smectite-rich mixed layers at high temperature in reservoirs is a promising guide for reconstruct the zones in which boiling or mixing of non isotherinal fluids occurred very recently or still presently.

  4. Water information bulletin No. 30 geothermal investigations in Idaho

    SciTech Connect (OSTI)

    Mitchell, J.C.; Johnson, L.L.; Anderson, J.E.; Spencer, S.G.; Sullivan, J.F.

    1980-06-01

    There are 899 thermal water occurrences known in Idaho, including 258 springs and 641 wells having temperatures ranging from 20 to 93/sup 0/C. Fifty-one cities or towns in Idaho containing 30% of the state's population are within 5 km of known geothermal springs or wells. These include several of Idaho's major cities such as Lewiston, Caldwell, Nampa, Boise, Twin Falls, Pocatello, and Idaho Falls. Fourteen sites appear to have subsurface temperatures of 140/sup 0/C or higher according to the several chemical geothermometers applied to thermal water discharges. These include Weiser, Big Creek, White Licks, Vulcan, Roystone, Bonneville, Crane Creek, Cove Creek, Indian Creek, and Deer Creek hot springs, and Raft River, Preston, and Magic Reservoir areas. These sites could be industrial sites, but several are in remote areas away from major transportation and, therefore, would probably be best utilized for electrical power generation using the binary cycle or Magma Max process. Present uses range from space heating to power generation. Six areas are known where commercial greenhouse operations are conducted for growing cut and potted flowers and vegetables. Space heating is substantial in only two places (Boise and Ketchum) although numerous individuals scattered throughout the state make use of thermal water for space heating and private swimming facilities. There are 22 operating resorts using thermal water and two commercial warm-water fish-rearing operations.

  5. Apacheta, a new geothermal prospect in Northern Chile

    SciTech Connect (OSTI)

    Urzua, Luis; Powell, Tom; Cumming, William B.; Dobson, Patrick

    2002-05-24

    The discovery of two high-temperature fumaroles, with gas geochemistry compatible with an economic geothermal system, established Apacheta as one of the most attractive geothermal exploration prospects in northern Chile. These remote fumaroles at 5,150 m elevation were first sampled in 1999 by ENAP and its partners, following up on the reports of a CODELCO water exploration well that flowed small amounts of dry steam at 4,540 m elevation in the valley 4.5 km east of the fumaroles. The prospect is associated with a Plio-Pleistocene volcanic complex located within a NW-trending graben along the axis of the high Andes. The regional water table is 4,200 masl. There are no hot springs, just the 88 degrees C steam well and the 109 degrees and 118 degrees C fumaroles with gas compositions that indicate reservoir temperatures of greater than or equal to 250 degrees C, using a variety of gas geothermometers. An MT-TDEM survey was completed in 2001-2002 by Geotermica del Norte (SDN), an ENAP-C ODELCO partnership, to explore the Apacheta geothermal concession. The survey results indicated that base of the low resistivity clay cap has a structural apex just west of the fumaroles, a pattern typically associated with shallow permeability within a high temperature geothermal resource. SGN plans to drill at least one exploration well in 2002-03 to characterize a possible economic resource at Apacheta.

  6. Hydrology and geochemistry of thermal ground water in southwestern Idaho and north-central Nevada

    SciTech Connect (OSTI)

    Young, H.W.; Lewis, R.E.

    1982-01-01

    Chemical analyses of water from 12 wells and 9 springs indicate that nonthermal waters are a calcium bicarbonate type; thermal waters are a sodium carbonate or bicarbonate type. Chemical geothermometers indicate probable maximum reservoir temperatures are near 100/sup 0/ Celsius. Concentration of tritium in the thermal water is near zero. Depletion of stable isotopes in the hot waters relative to present-day meteoric waters indicates recharge to the system probably occurred when the climate averaged 3/sup 0/ to 5/sup 0/ Celsius colder than at present. Temperatures about 3.5/sup 0/ Celsius colder than at present occurred during periods of recorded Holocene glacial advances and indicate a residence time of water in the system of at least several thousand years. Residence time calculated on the basis of reservoir volume and thermal-water discharge is 3400 to 6800 years for an effective reservoir porosity of 0.05 and 0.10, respectively. Preliminary analyses of carbon-14 determinations indicate an age of the hot waters of about 18,000 to 25,000 years. The proposed conceptual model for the area is one of an old system, where water has circulated for thousands, even tens of thousands, of years. Within constraints imposed by the model described, reservoir thermal energy for the geothermal system in southwestern Idaho and north-central Nevada is about 130 x 10/sup 18/ calories.

  7. BACA Project: geothermal demonstration power plant. Final report

    SciTech Connect (OSTI)

    Not Available

    1982-12-01

    The various activities that have been conducted by Union in the Redondo Creek area while attempting to develop the resource for a 50 MW power plant are described. The results of the geologic work, drilling activities and reservoir studies are summarized. In addition, sections discussing the historical costs for Union's involvement with the project, production engineering (for anticipated surface equipment), and environmental work are included. Nineteen geothermal wells have been drilled in the Redondo Creek area of the Valles Caldera: a prominent geologic feature of the Jemez mountains consisting of Pliocene and Pleistocene age volcanics. The Redondo Creek area is within a complex longitudinal graben on the northwest flank of the resurgent structural dome of Redondo Peak and Redondo Border. The major graben faults, with associated fracturing, are geologically plausible candidates for permeable and productive zones in the reservoir. The distribution of such permeable zones is too erratic and the locations too imprecisely known to offer an attractive drilling target. Log analysis indicates there is a preferred mean fracture strike of N31W in the upper portion of Redondo Creek wells. This is approximately perpendicular to the major structure in the area, the northeast-striking Redondo Creek graben. The geothermal fluid found in the Redondo Creek reservoir is relatively benign with low brine concentrations and moderate H/sub 2/S concentrations. Geothermometer calculations indicate that the reservoir temperature generally lies between 500/sup 0/F and 600/sup 0/F, with near wellbore flashing occurring during the majority of the wells' production.

  8. Salt effects on isotope partitioning and their geochemical implications: An overview

    SciTech Connect (OSTI)

    Horita, J.; Cole, D.R.; Fortier, S.M.

    1996-01-01

    Essential to the use of stable isotopes as natural tracers and geothermometers is the knowledge of equilibrium isotope partitioning between different phases and species, which is usually a function of temperature only. The one exception known to date is oxygen and hydrogen isotope fractionation between liquid water and other phases (steam, gases, minerals), which changes upon the addition of salts to water, i.e., the isotope salt salt effect. Our knowledge of this effect, the difference between activity and composition (a-X) of isotopic water molecules in salt solutions, is very limited and controversial, especially at elevated temperatures. For the last several years, we have been conducting a detailed, systematic experimental study at Oak Ridge National Laboratory to determine the isotope salt effects from room temperature to elevated temperatures (currently to 500{degree}C). From this effort, a simple, coherent picture of the isotope salt effect is emerging, that differs markedly from the complex results reported in the literature. In this communication, we present an overview on the isotope salt effect, obtained chiefly from our study. Observed isotope salt effects in salt solutions are significant even at elevated temperatures. The importance and implications of the isotope salt effect for isotopic studies of brine-dominated systems are also discussed in general terms.

  9. New Design Methods and Algorithms for Energy Efficient Multicomponent...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Ranklist the entire configuration set based on energy used and other metrics Develop software for ease of use by practitioners Continue to identify methods to ...

  10. Multicomponent homogeneous alloys and method for making same

    DOE Patents [OSTI]

    Dutta, Partha S.; Miller, Thomas R.

    2003-09-02

    The present application discloses a method for preparing a homogeneous ternary or quaternary alloy from a quaternary melt. The method includes providing a family of phase diagrams for the quaternary melt which shows (i) composition/temperature data, (ii) tie lines connecting equilibrium liquid and solid compositions, and (iii) isotherms representing boundaries of a miscibility gap. Based on the family of phase diagrams, a quaternary melt composition and an alloy growth temperature is selected. A quaternary melt having the selected quaternary melt composition is provided and a ternary or quaternary alloy is grown from the quaternary melt at the selected alloy growth temperature. A method for making homogeneous ternary or quaternary alloy from a ternary or quaternary melt is also disclosed, as are homogeneous quaternary single-crystal alloys which are substantially free from crystal defects and which have the formula A.sub.x B.sub.1-x C.sub.y D.sub.1-y, x and y being the same or different and in the range of 0.001 to 0.999.

  11. Multicomponent, multiphase flow in porous media with temperature variation

    SciTech Connect (OSTI)

    Wingard, J.S.; Orr, F.M. Jr.

    1990-10-01

    Recovery of hydrocarbons from porous media is an ongoing concern. Advanced techniques augment conventional recovery methods by injecting fluids that favorably interact with the oil. These fluids interact with the oil by energy transfer, in the case of steam injection, or by mass transfer, as in a miscible gas flood. Often both thermal and compositional considerations are important. An understanding of these injection methods requires knowledge of how temperature variations, phase equilibrium and multiphase flow in porous media interact. The material balance for each component and energy balance are cast as a system of non-strictly hyperbolic partial differential equations. This system of equations is solved using the method of characteristics. The model takes into account the phase behavior by using the Peng-Robinson equation of state to partition the individual components into different phases. Temperature effects are accounted for by the energy balance. Flow effects are modelled by using fractional flow curves and a Stone's three phase relative permeability model. Three problems are discussed. The first problem eliminates the phase behavior aspect of the problem by studying the flow of a single component as it undergoes an isothermal phase change. The second couples the effects of temperature and flow behavior by including a second component that is immiscible with the original component. Phase behavior is added by using a set of three partially miscible components that partition into two or three separate phases. 66 refs., 54 figs., 14 tabs.

  12. Towards breaking temperature equilibrium in multi-component Eulerian schemes

    SciTech Connect (OSTI)

    Grove, John W; Masser, Thomas

    2009-01-01

    We investigate the effects ofthermal equilibrium on hydrodynamic flows and describe models for breaking the assumption ofa single temperature for a mixture of components in a cell. A computational study comparing pressure-temperature equilibrium simulations of two dimensional implosions with explicit front tracking is described as well as implementation and J-D calculations for non-equilibrium temperature methods.

  13. Growth of multi-component alloy films with controlled graded...

    Office of Scientific and Technical Information (OSTI)

    Corporation (Santa Clara, CA) OSTI Patent Number(s): 6,867,149 Application Number: 10256,324 Contract Number: W-7405-ENG-48 Research Org: EUV Limited Liability Corporation, Santa ...

  14. Multicomponent wavefield characterization with a novel scanning laser interferometer

    SciTech Connect (OSTI)

    Blum, Thomas E.; Wijk, Kasper van; Pouet, Bruno; Wartelle, Alexis

    2010-07-15

    The in-plane component of the wavefield provides valuable information about media properties from seismology to nondestructive testing. A new compact scanning laser ultrasonic interferometer collects light scattered away from the angle of incidence to provide the absolute ultrasonic displacement for both the out-of-plane and an in-plane components. This new system is tested by measuring the radial and vertical polarization of a Rayleigh wave in an aluminum half-space. The estimated amplitude ratio of the horizontal and vertical displacement agrees well with the theoretical value. The phase difference exhibits a small bias between the two components due to a slightly different frequency response between the two processing channels of the prototype electronic circuitry.

  15. Bonding and structure in dense multi-component molecular mixtures

    SciTech Connect (OSTI)

    Meyer, Edmund R.; Ticknor, Christopher; Bethkenhagen, Mandy; Hamel, Sebastien; Redmer, Ronald; Kress, Joel D.; Collins, Lee A.

    2015-10-30

    We have performed finite-temperature density functional theory molecular dynamics simulations on dense methane, ammonia, and water mixtures (CH4:NH3:H2O) for various compositions and temperatures (2000 K ? T ? 10000 K) that span a set of possible conditions in the interiors of ice-giant exoplanets. The equation-of-state, pair distribution functions, and bond autocorrelation functions (BACF) were used to probe the structure and dynamics of these complex fluids. In particular, an improvement to the choice of the cutoff in the BACF was developed that allowed analysis refinements for density and temperature effects. We note the relative changes in the nature of these systems engendered by variations in the concentration ratios. As a result, a basic tenet emerges from all these comparisons that varying the relative amounts of the three heavy components (C,N,O) can effect considerable changes in the nature of the fluid and may in turn have ramifications for the structure and composition of various planetary layers.

  16. Transport and phase equilibria in multicomponent fluids: Final report

    SciTech Connect (OSTI)

    Kincaid, J.M.

    1986-07-01

    This report highlights the results of fluid flow research projects supported by the Office of Basic Energy Sciences during the three year contract period 1 February 1984 through 31 January 1987.

  17. New Design Methods and Algorithms for Multi-component Distillation...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    of typical chemical and petrochemical plants. Ultimately, by utilizing these methods and tools a process engineer will ... available to the chemicals and petrochemicals industries. ...

  18. Dynamical friction in multi-component evolving globular clusters

    SciTech Connect (OSTI)

    Alessandrini, Emiliano; Lanzoni, Barbara; Miocchi, Paolo; Ciotti, Luca; Ferraro, Francesco R.

    2014-11-10

    We use the Chandrasekhar formalism and direct N-body simulations to study the effect of dynamical friction on a test object only slightly more massive than the field stars, orbiting a spherically symmetric background of particles with a mass spectrum. The main goal is to verify whether the dynamical friction time (t {sub DF}) develops a non-monotonic radial dependence that could explain the bimodality of the blue straggler radial distributions observed in globular clusters. In these systems, in fact, relaxation effects lead to a mass and velocity radial segregation of the different mass components, so that mass-spectrum effects on t {sub DF} are expected to be dependent on radius. We find that in spite of the presence of different masses, t {sub DF} is always a monotonic function of radius, at all evolutionary times and independently of the initial concentration of the simulated cluster. This is because the radial dependence of t {sub DF} is largely dominated by the total mass density profile of the background stars (which is monotonically decreasing with radius). Hence, a progressive temporal erosion of the blue straggler star (BSS) population at larger and larger distances from the cluster center remains the simplest and the most likely explanation of the shape of the observed BSS radial distributions, as suggested in previous works. We also confirm the theoretical expectation that approximating a multi-mass globular cluster as made of (averaged) equal-mass stars can lead to significant overestimations of t {sub DF} within the half-mass radius.

  19. Geothermal Reservoir Temperatures in Southeastern Idaho using Multicomponent Geothermometry

    SciTech Connect (OSTI)

    Neupane, Ghanashyam; Mattson, Earl D.; McLing, Travis L.; Palmer, Carl D.; Smith, Robert W.; Wood, Thomas R.; Podgorney, Robert K.

    2015-03-01

    Southeastern Idaho exhibits numerous warm springs, warm water from shallow wells, and hot water within oil and gas test wells that indicate a potential for geothermal development in the area. Although the area exhibits several thermal expressions, the measured geothermal gradients vary substantially (19 – 61 ºC/km) within this area, potentially suggesting a redistribution of heat in the overlying ground water from deeper geothermal reservoirs. We have estimated reservoir temperatures from measured water compositions using an inverse modeling technique (Reservoir Temperature Estimator, RTEst) that calculates the temperature at which multiple minerals are simultaneously at equilibrium while explicitly accounting for the possible loss of volatile constituents (e.g., CO2), boiling and/or water mixing. Compositions of a selected group of thermal waters representing southeastern Idaho hot/warm springs and wells were used for the development of temperature estimates. The temperature estimates in the the region varied from moderately warm (59 ºC) to over 175 ºC. Specifically, hot springs near Preston, Idaho resulted in the highest temperature estimates in the region.

  20. Multi-component removal in flue gas by aqua ammonia

    DOE Patents [OSTI]

    Yeh, James T.; Pennline, Henry W.

    2007-08-14

    A new method for the removal of environmental compounds from gaseous streams, in particular, flue gas streams. The new method involves first oxidizing some or all of the acid anhydrides contained in the gas stream such as sulfur dioxide (SO.sub.2) and nitric oxide (NO) and nitrous oxide (N.sub.2O) to sulfur trioxide (SO.sub.3) and nitrogen dioxide (NO.sub.2). The gas stream is subsequently treated with aqua ammonia or ammonium hydroxide which captures the compounds via chemical absorption through acid-base or neutralization reactions. The products of the reactions can be collected as slurries, dewatered, and dried for use as fertilizers, or once the slurries have been dewatered, used directly as fertilizers. The ammonium hydroxide can be regenerated and recycled for use via thermal decomposition of ammonium bicarbonate, one of the products formed. There are alternative embodiments which entail stoichiometric scrubbing of nitrogen oxides and sulfur oxides with subsequent separate scrubbing of carbon dioxide.

  1. Bonding and structure in dense multi-component molecular mixtures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Meyer, Edmund R.; Ticknor, Christopher; Bethkenhagen, Mandy; Hamel, Sebastien; Redmer, Ronald; Kress, Joel D.; Collins, Lee A.

    2015-10-30

    We have performed finite-temperature density functional theory molecular dynamics simulations on dense methane, ammonia, and water mixtures (CH4:NH3:H2O) for various compositions and temperatures (2000 K ≤ T ≤ 10000 K) that span a set of possible conditions in the interiors of ice-giant exoplanets. The equation-of-state, pair distribution functions, and bond autocorrelation functions (BACF) were used to probe the structure and dynamics of these complex fluids. In particular, an improvement to the choice of the cutoff in the BACF was developed that allowed analysis refinements for density and temperature effects. We note the relative changes in the nature of these systemsmore » engendered by variations in the concentration ratios. As a result, a basic tenet emerges from all these comparisons that varying the relative amounts of the three heavy components (C,N,O) can effect considerable changes in the nature of the fluid and may in turn have ramifications for the structure and composition of various planetary layers.« less

  2. Evaluation of low-temperature geothermal potential in Cache Valley, Utah. Report of investigation No. 174

    SciTech Connect (OSTI)

    de Vries, J.L.

    1982-11-01

    Field work consisted of locating 90 wells and springs throughout the study area, collecting water samples for later laboratory analyses, and field measurement of pH, temperature, bicarbonate alkalinity, and electrical conductivity. Na/sup +/, K/sup +/, Ca/sup +2/, Mg/sup +2/, SiO/sub 2/, Fe, SO/sub 4//sup -2/, Cl/sup -/, F/sup -/, and total dissolved solids were determined in the laboratory. Temperature profiles were measured in 12 additional, unused walls. Thermal gradients calculated from the profiles were approximately the same as the average for the Basin and Range province, about 35/sup 0/C/km. One well produced a gradient of 297/sup 0/C/km, most probably as a result of a near-surface occurrence of warm water. Possible warm water reservoir temperatures were calculated using both the silica and the Na-K-Ca geothermometers, with the results averaging about 50 to 100/sup 0/C. If mixing calculations were applied, taking into account the temperatures and silica contents of both warm springs or wells and the cold groundwater, reservoir temperatures up to about 200/sup 0/C were indicated. Considering measured surface water temperatures, calculated reservoir temperatures, thermal gradients, and the local geology, most of the Cache Valley, Utah area is unsuited for geothermal development. However, the areas of North Logan, Benson, and Trenton were found to have anomalously warm groundwater in comparison to the background temperature of 13.0/sup 0/C for the study area. The warm water has potential for isolated energy development but is not warm enough for major commercial development.

  3. Favorable Geochemistry from Springs and Wells in COlorado

    SciTech Connect (OSTI)

    Zehner, Richard E.

    2012-02-01

    Citation Information: Originator: Geothermal Development Associates, Reno Nevada Originator: United States Geological Survey (USGS) Originator: Colorado Geological Survey Publication Date: 2012 Title: Favorable Geochemistry Edition: First Publication Information: Publication Place: Reno Nevada Publisher: Geothermal Development Associates, Reno, Nevada Description: This layer contains favorable geochemistry for high-temperature geothermal systems, as interpreted by Richard "Rick" Zehner. The data is compiled from the data obtained from the USGS. The original data set combines 15,622 samples collected in the State of Colorado from several sources including 1) the original Geotherm geochemical database, 2) USGS NWIS (National Water Information System), 3) Colorado Geological Survey geothermal sample data, and 4) original samples collected by R. Zehner at various sites during the 2011 field season. These samples are also available in a separate shapefile FlintWaterSamples.shp. Data from all samples were reportedly collected using standard water sampling protocols (filtering through 0.45 micron filter, etc.) Sample information was standardized to ppm (micrograms/liter) in spreadsheet columns. Commonly-used cation and silica geothermometer temperature estimates are included. Spatial Domain: Extent: Top: 4515595.841032 m Left: 149699.513964 m Right: 757959.309388 m Bottom: 4104156.435530 m Contact Information: Contact Organization: Geothermal Development Associates, Reno, Nevada Contact Person: Richard “Rick” Zehner Address: 3740 Barron Way City: Reno State: NV Postal Code: 89511 Country: USA Contact Telephone: 775-737-7806 Spatial Reference Information: Coordinate System: Universal Transverse Mercator (UTM) WGS’1984 Zone 13N False Easting: 500000.00000000 False Northing: 0.00000000 Central Meridian: -105.00000000 Scale Factor: 0.99960000 Latitude of Origin: 0.00000000 Linear Unit: Meter Datum: World Geodetic System 1984 (WGS ’1984) Prime Meridian: Greenwich Angular Unit: Degree Digital Form: Format Name: Shape file

  4. Miscible, multi-component, diesel fuels and methods of bio-oil transformation

    DOE Patents [OSTI]

    Adams, Thomas; Garcia, Manuel; Geller, Dan; Goodrum, John W.; Pendergrass, Joshua T.

    2010-10-26

    Briefly described, embodiments of this disclosure include methods of recovering bio-oil products, fuels, diesel fuels, and the like are disclosed.

  5. Thin-layer chromatography and colorimetric analysis of multi-component explosive mixtures

    DOE Patents [OSTI]

    Pagoria, Philip F.; Mitchell, Alexander R.; Whipple, Richard E.; Carman, M. Leslie

    2014-08-26

    A thin-layer chromatography method for detection and identification of common military and peroxide explosives in samples includes the steps of provide a reverse-phase thin-layer chromatography plate; prepare the plate by marking spots on which to deposit the samples by touching the plate with a marker; spot one micro liter of a first standard onto one of the spots, spot one micro liter of a second standard onto another of the spots, and spot samples onto other of spots producing a spotted plate; add eluent to a developing chamber; add the spotted plate to the developing chamber; remove the spotted plate from the developing chamber producing a developed plate; place the developed plate in an ultraviolet light box; add a visualization agent to a dip tank; dip the developed plate in the dip tank and remove the developed plate quickly; and detect explosives by viewing said developed plate.

  6. Multi-component modeling of quasielastic neutron scattering from phospholipid membranes

    SciTech Connect (OSTI)

    Wanderlingh, U. DAngelo, G.; Branca, C.; Trimarchi, A.; Rifici, S.; Finocchiaro, D.; Conti Nibali, V.; Crupi, C.; Ollivier, J.; Middendorf, H. D.

    2014-05-07

    We investigated molecular motions in the 0.3350 ps time range of D{sub 2}O-hydrated bilayers of 1-palmitoyl-oleoyl-sn-glycero-phosphocholine and 1,2-dimyristoyl-sn-glycero-phosphocholine in the liquid phase by quasielastic neutron scattering. Model analysis of sets of spectra covering scale lengths from 4.8 to 30 revealed the presence of three types of motion taking place on well-separated time scales: (i) slow diffusion of the whole phospholipid molecules in a confined cylindrical region; (ii) conformational motion of the phospholipid chains; and (iii) fast uniaxial rotation of the hydrogen atoms around their carbon atoms. Based on theoretical models for the hydrogen dynamics in phospholipids, the spatial extent of these motions was analysed in detail and the results were compared with existing literature data. The complex dynamics of protons was described in terms of elemental dynamical processes involving different parts of the phospholipid chain on whose motions the hydrogen atoms ride.

  7. Protocells and their use for targeted delivery of multicomponent cargos to cancer cells

    DOE Patents [OSTI]

    Brinker, C Jeffrey; Ashley, Carlee Erin; Jiang, Xingmao; Liu, Juewen; Peabody, David S; Wharton, Walker Richard; Carnes, Eric; Chackerian, Bryce; Willman, Cheryl L

    2015-03-31

    Various embodiments provide materials and methods for synthesizing protocells for use in targeted delivery of cargo components to cancer cells. In one embodiment, the lipid bilayer can be fused to the porous particle core to form a protocell. The lipid bilayer can be modified with targeting ligands or other ligands to achieve targeted delivery of cargo components that are loaded within the protocell to a target cell, e.g., a type of cancer. Shielding materials can be conjugated to the surface of the lipid bilayer to reduce undesired non-specific binding.

  8. Magnetism and magnetocaloric effect in multicomponent Laves-phase compounds: Study and comparative analysis

    SciTech Connect (OSTI)

    Ćwik, J.

    2014-01-15

    This paper presents a review and results of comparative study of the influence of Gd on some physical properties of (R{sub 0.9}R′{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} solid solutions with R=Dy, Ho and R′=Er, Ho and x varied from 0.05 to 0.15. Powder X-ray diffraction analysis performed at room temperature revealed that all studied solid solutions solidify with the formation of a Laves-phase MgCu{sub 2}-type structure (space group Fd−3m). The magnetization behavior and the magnetic transition are analyzed in terms of the Landau theory. The studies of magnetic properties and heat capacity showed that a relatively small Gd addition significantly increases T{sub C} of the compounds. The maximum percentage increase in T{sub C}, namely, ∼43% was observed for (Ho{sub 0.9}Er{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2}. However, the highest temperature was noted for the (Dy{sub 0.9}Ho{sub 0.1}){sub 0.85}Gd{sub 0.15}Co{sub 2} solid solution; it is T{sub C}=183.4 K. Below the ordering temperature, all samples are ferrimagnetically ordered; at high temperatures, they are Curie–Weiss paramagnets. Moreover, a small Gd addition eliminates the field-induced magnetic transition near T{sub C} and, as consequence, transforms the nature of magnetic transition from the first- to second-order. The magnetocaloric effect has been estimated in terms of both isothermal magnetic entropy and adiabatic temperature changes. The highest adiabatic temperature change ΔT{sub ad}=3 K and highest isothermal entropy change ΔS{sub mag}=12.1 J/kg K were observed for (Ho{sub 0.9}Er{sub 0.1}){sub 0.95}Gd{sub 0.05}Co{sub 2} at ∼90 K in magnetic fields of 2 T and 3 T, respectively. A decrease in the entropy change has been observed with increasing Gd content in all studied samples. The smallest values of ΔS{sub mag} were observed for the (Dy{sub 0.9}Ho{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} solid solutions. Under an external field change of from 0 to 3 T, the maximum entropy change for (Dy{sub 0.9}Ho{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} compounds decreases from 6.9 at x=0.05–4.3 J/kg K at x=0.15. The refrigerant capacity for all solid solutions (with 0.05≤x≤0.15) is reported. The effect of increasing Gd content in the solid solutions on their magnetic and magnetocaloric properties is discussed. - Graphical abstract: Temperature dependencies of ΔT{sub ad} induced by µ{sub 0}H=1 and 2 T in (a) (Ho{sub 0.9}Er{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} and (b) (Dy{sub 0.9}Er{sub 0.1}){sub 1−x}Gd{sub x}Co{sub 2} solid solutions. Display Omitted.

  9. Multicomponent analysis of mixed rare-earth metal ion solutions by the electronic tongue sensor system

    SciTech Connect (OSTI)

    Legin, A.; Kirsanov, D.; Rudnitskaya, A.; Rovny, S.; Logunov, M.

    2007-07-01

    Novel electrochemical sensors based on well-known extracting agents are developed. Sensors have shown high sensitivity towards a variety of rear earth metal ions in acidic media at pH=2. Multi-sensor system (electronic tongue) comprising newly developed sensors was successfully applied for the analysis of binary and ternary mixtures of Ce{sup 3+}, Nd{sup 3+}, Sm{sup 3+} and Gd{sup 3+} cations in different combinations. (authors)

  10. Viscosity of multi-component molten nitrate salts : liquidus to 200 degrees C.

    SciTech Connect (OSTI)

    Bradshaw, Robert W.

    2010-03-01

    The viscosity of molten salts comprising ternary and quaternary mixtures of the nitrates of sodium, potassium, lithium and calcium was determined experimentally. Viscosity was measured over the temperature range from near the relatively low liquidus temperatures of he individual mixtures to 200C. Molten salt mixtures that do not contain calcium nitrate exhibited relatively low viscosity and an Arrhenius temperature dependence. Molten salt mixtures that contained calcium nitrate were relatively more viscous and viscosity increased as the roportion of calcium nitrate increased. The temperature dependence of viscosity of molten salts containing calcium nitrate displayed curvature, rather than linearity, when plotted in Arrhenius format. Viscosity data for these mixtures were correlated by the Vogel-Fulcher- ammann-Hesse equation.

  11. EXCITATION CONDITIONS IN THE MULTI-COMPONENT SUBMILLIMETER GALAXY SMMJ00266+1708

    SciTech Connect (OSTI)

    Sharon, Chelsea E.; Baker, Andrew J.; Harris, Andrew I.; Tacconi, Linda J.; Lutz, Dieter; Longmore, Steven N.

    2015-01-10

    We present multiline CO observations of the complex submillimeter galaxy SMM J00266+1708. Using the Zpectrometer on the Green Bank Telescope, we provide the first precise spectroscopic measurement of its redshift (z = 2.742). Based on followup CO(1-0), CO(3-2), and CO(5-4) mapping, SMM J00266+1708 appears to have two distinct components separated by ?500 km s{sup 1} that are nearly coincident along our line of sight. The two components show hints of different kinematics, with the blueshifted component dispersion-dominated and the redshifted component showing a clear velocity gradient. CO line ratios differ slightly between the two components, indicating that the physical conditions in their molecular gas may not be alike. We tentatively infer that SMMJ00266+1708 is an ongoing merger with a mass ratio of (7.8 4.0)/sin {sup 2}(i), with its overall size and surface brightness closely resembling that of other merging systems. We perform large velocity gradient modeling of the CO emission from both components and find that each component's properties are consistent with a single phase of molecular gas (i.e., a single temperatures and density); additional multi-phase modeling of the redshifted component, although motivated by a CO(1-0) size larger than the CO(3-2) size, is inconclusive. SMMJ00266+1708 provides evidence of early stage mergers within the submillimeter galaxy population. Continuum observations of J00266 at the ?1'' resolution of our observations could not have distinguished between the two components due to their separation (0.''73 0.''06), illustrating that the additional velocity information provided by spectral line studies is important for addressing the prevalence of unresolved galaxy pairs in low-resolution submillimeter surveys.

  12. Synthesis and structural studies of multi-component strontium zinc silicate glass-ceramics

    SciTech Connect (OSTI)

    Tiwari, Babita; Pandey, M.; Kothiyal, G. P.; Gadkari, S. C.

    2013-02-05

    Glass having composition 40SrO-10ZnO-40SiO{sub 2}-2B{sub 2}O{sub 3}-2Al{sub 2}O{sub 3}-2TiO{sub 2}-2Cr{sub 2}O{sub 3}-2Y{sub 2}O{sub 3}, (mol %) was prepared by melt-quench technique and converted into glass-ceramics by subjecting it to varying heat treatments. Thermal properties were measured by thermo-mechanical analyzer and differential thermal analyzer. The XRD revealed that initially Sr{sub 2}ZnSi{sub 2}O{sub 7} phase at lower temperature and later SrSiO{sub 3}/Sr{sub 3}Si{sub 3}O{sub 9} phase crystallized. The structural elucidation by Raman spectroscopy shows the presence of mainly Q{sup 1} structural units along with Q{sup 2} and Q{sup 0} units in the base glass. Raman spectra revealed that during crystallization initially crystalline phase having Q{sup 1} structural units (corresponding to Sr{sub 2}ZnSi{sub 2}O{sub 7} phase) are formed and later crystalline phase having Q{sup 2} structural units with 3 member ring type structure crystallizes. Thus, Raman spectroscopy and XRD together confirm that in early stage of crystallization, Sr{sub 2}ZnSi{sub 2}O{sub 7} phase and later Sr{sub 3}Si{sub 3}O{sub 9} phase formed in the glass-ceramics.

  13. Ion Partitioning at the liquid/vapor interface of a multi-component...

    Office of Scientific and Technical Information (OSTI)

    as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper copy of this document is also available for sale to the...

  14. Ion Partitioning at the liquid/vapor interface of a multi-component...

    Office of Scientific and Technical Information (OSTI)

    solution with particular relevance to sea salt chemistry. Authors: Ghosal, Sutapa ; Brown, Matthew A. ; Bluhm, Hendrik ; Krisch, Maria J. ; Salmeron, Miquel ; Jungwirth, Pavel...

  15. Multi-component Nanoparticle Based Lubricant Additive to Improve Efficiency and Durability in Engines

    Broader source: Energy.gov [DOE]

    Development of active nanoparticle additive for lubricatns that will minimize sulfur and phosporous content in engine oil, and lower ash forming elements

  16. Device For Determining Therophysical Properties Of A Multi-Component Gas At Arbitrary Temperature And Pressure

    DOE Patents [OSTI]

    Morrow, Thomas B.; Behring, II, Kendricks A.

    2005-02-01

    A computer product for determining thermodynamic properties of a natural gas hydrocarbon, when the speed of sound in the gas is known at an arbitrary temperature and pressure. Thus, the known parameters are the sound speed, temperature, pressure, and concentrations of any dilute components of the gas. The method uses a set of reference gases and their calculated density and speed of sound values to estimate the density of the subject gas. Additional calculations can be made to estimate the molecular weight of the subject gas, which can then be used as the basis for mass flow calculations, to determine the speed of sound at standard pressure and temperature, and to determine various thermophysical characteristics of the gas.

  17. System and method to determine thermophysical properties of a multi-component gas

    DOE Patents [OSTI]

    Morrow, Thomas B.; Behring, II, Kendricks A.

    2003-08-05

    A system and method to characterize natural gas hydrocarbons using a single inferential property, such as standard sound speed, when the concentrations of the diluent gases (e.g., carbon dioxide and nitrogen) are known. The system to determine a thermophysical property of a gas having a first plurality of components comprises a sound velocity measurement device, a concentration measurement device, and a processor to determine a thermophysical property as a function of a correlation between the thermophysical property, the speed of sound, and the concentration measurements, wherein the number of concentration measurements is less than the number of components in the gas. The method includes the steps of determining the speed of sound in the gas, determining a plurality of gas component concentrations in the gas, and determining the thermophysical property as a function of a correlation between the thermophysical property, the speed of sound, and the plurality of concentrations.

  18. Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.

    2015-11-24

    Complex doping schemes in R3Al5O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-bandmore » maximum (VBM). We consider two sets of compositions based on Lu3B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5O12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. Furthermore, this approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.« less

  19. Sorption of metal ions from multicomponent aqueous solutions by activated carbons produced from waste

    SciTech Connect (OSTI)

    Tikhonova, L.P.; Goba, V.E.; Kovtun, M.F.; Tarasenko, Y.A.; Khavryuchenko, V.D.; Lyubchik, S.B.; Boiko, A.N.

    2008-08-15

    Activated carbons produced by thermal treatment of a mixture of sunflower husks, low-grade coal, and refinery waste were studied as adsorbents of transition ion metals from aqueous solutions of various compositions. The optimal conditions and the mechanism of sorption, as well as the structure of the sorbents, were studied.

  20. Indirect measurement of diluents in a multi-component natural gas

    DOE Patents [OSTI]

    Morrow, Thomas B.; Owen, Thomas E.

    2006-03-07

    A method of indirectly measuring the diluent (nitrogen and carbon dioxide) concentrations in a natural gas mixture. The molecular weight of the gas is modeled as a function of the speed of sound in the gas, the diluent concentrations in the gas, and constant values, resulting in a model equation. A set of reference gas mixtures with known molecular weights and diluent concentrations is used to calculate the constant values. For the gas in question, if the speed of sound in the gas is measured at three states, the three resulting expressions of molecular weight can be solved for the nitrogen and carbon dioxide concentrations in the gas mixture.

  1. GRB 081029: A GAMMA-RAY BURST WITH A MULTI-COMPONENT AFTERGLOW

    SciTech Connect (OSTI)

    Holland, Stephen T.; Sakamoto, Takanori; De Pasquale, Massimiliano; Schady, Patricia; Mao, Jirong; Covino, Stefano; Jin, Zhi-Ping; D'Avanzo, Paolo; Chincarini, Guido; Fan, Yi-Zhong; Antonelli, Angelo; D'Elia, Valerio; Fiore, Fabrizio; Pandey, Shashi Bhushan; Cobb, Bethany E.

    2012-01-20

    We present an analysis of the unusual optical light curve of the gamma-ray burst GRB 081029, a long-soft burst with a redshift of z = 3.8479. We combine X-ray and optical observations from the Swift X-Ray Telescope and the Swift UltraViolet/Optical Telescope with ground-based optical and infrared data obtained using the REM, ROTSE, and CTIO 1.3 m telescopes to construct a detailed data set extending from 86 s to {approx}100000 s after the BAT trigger. Our data cover a wide energy range from 10 keV to 0.77 eV (1.24 A-16000 A). The X-ray afterglow shows a shallow initial decay followed by a rapid decay starting at about 18000 s. The optical and infrared afterglow, however, shows an uncharacteristic rise at about 3000 s that does not correspond to any feature in the X-ray light curve. Our data are not consistent with synchrotron radiation from a jet interacting with an external medium, a two-component jet, or continuous energy injection from the central engine. We find that the optical light curves can be broadly explained by a collision between two ejecta shells within a two-component jet. A growing number of gamma-ray-burst afterglows are consistent with complex jets, which suggests that some (or all) gamma-ray-burst jets are complex and will require detailed modeling to fully understand them.

  2. Final report : multicomponent forensic signature development : interactions with common textiles; mustard precursors and simulants.

    SciTech Connect (OSTI)

    Van Benthem, Mark Hilary; Mowry, Curtis Dale; Kotula, Paul Gabriel; Borek, Theodore Thaddeus, III

    2010-02-01

    2-Chloroethyl phenyl sulfide (CEPS), a surrogate compound of the chemical warfare agent sulfur mustard, was examined using thermal desorption coupled gas chromatography-mass spectrometry (TD/GC-MS) and multivariate analysis. This work describes a novel method of producing multiway data using a stepped thermal desorption. Various multivariate analysis schemes were employed to analyze the data. These methods may be able to discern different sources of CEPS. In addition, CEPS was applied to cotton, nylon, polyester, and silk swatches. These swatches were placed in controlled humidity chambers maintained at 23%, 56%, and 85% relative humidity. At regular intervals, samples were removed from each test swatch, and the samples analyzed using TD/GC-MS. The results were compared across fabric substrate and humidity.

  3. Thermoelectric-enhanced, liquid-based cooling of a multi-component electronic system

    SciTech Connect (OSTI)

    Chainer, Timothy J; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Schmidt, Roger R; Steinke, Mark E

    2015-05-12

    Apparatus and method are provided for facilitating cooling of an electronic component. The apparatus includes a liquid-cooled structure, a thermal conduction path coupling the electronic component and the liquid-cooled structure, a coolant loop in fluid communication with a coolant-carrying channel of the liquid-cooled structure, and an outdoor-air-cooled heat exchange unit coupled to facilitate heat transfer from the liquid-cooled structure via, at least in part, the coolant loop. The thermoelectric array facilitates transfer of heat from the electronic component to the liquid-cooled structure, and the heat exchange unit cools coolant passing through the coolant loop by dissipating heat from the coolant to outdoor ambient air. In one implementation, temperature of coolant entering the liquid-cooled structure is greater than temperature of the outdoor ambient air to which heat is dissipated.

  4. Thermoelectric-enhanced, liquid-based cooling of a multi-component electronic system

    SciTech Connect (OSTI)

    Chainer, Timothy J; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Schmidt, Roger R; Steinke, Mark E

    2015-11-10

    Methods are provided for facilitating cooling of an electronic component. The methods include providing: a liquid-cooled structure, a thermal conduction path coupling the electronic component and the liquid-cooled structure, a coolant loop in fluid communication with a coolant-carrying channel of the liquid-cooled structure, and an outdoor-air-cooled heat exchange unit coupled to facilitate heat transfer from the liquid-cooled structure via, at least in part, the coolant loop. The thermoelectric array facilitates transfer of heat from the electronic component to the liquid-cooled structure, and the heat exchange unit cools coolant passing through the coolant loop by dissipating heat from the coolant to outdoor ambient air. In one implementation, temperature of coolant entering the liquid-cooled structure is greater than temperature of the outdoor ambient air to which heat is dissipated.

  5. Plugging micro-leaks in multi-component, ceramic tubesheets with material leached therefrom

    DOE Patents [OSTI]

    Bieler, B.H.; Tsang, F.Y.

    1985-03-19

    Cracks, in ceramic wall members, on the order of 1 micron or less in width are plugged helium-tight by selectively leaching a component of the wall member with a solvent, letting the resultant leach form a liquid bridge within the crack, removing the solvent and sintering the resultant residue. This method is of particular value for remedying microcracks or channels in a cell member constituting a tubesheet in a hollow fiber type, high temperature battery cell, such as a sodium/sulfur cell, for example. 1 fig.

  6. Plugging micro-leaks in multi-component, ceramic tubesheets with material leached therefrom

    DOE Patents [OSTI]

    Bieler, Barrie H.; Tsang, Floris Y.

    1985-03-19

    Cracks, in ceramic wall members, on the order of 1 micron or less in width are plugged helium-tight by selectively leaching a component of the wall member with a solvent, letting the resultant leach form a liquid bridge within the crack, removing the solvent and sintering the resultant residue. This method is of particular value for remedying microcracks or channels in a cell member constituting a tubesheet in a hollow fiber type, high temperature battery cell, such as a sodium/sulfur cell, for example.

  7. Chemical aging of single and multicomponent biomass burning aerosol surrogate-particles by OH: implications for cloud condensation nucleus activity

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Slade, J. H.; Thalman, R.; Wang, J.; Knopf, D. A.

    2015-03-06

    Multiphase OH and O3 oxidation reactions with atmospheric organic aerosol (OA) can influence particle physicochemical properties including composition, morphology, and lifetime. Chemical aging of initially insoluble or low soluble single-component OA by OH and O3 can increase their water-solubility and hygroscopicity, making them more active as cloud condensation nuclei (CCN) and susceptible to wet deposition. However, an outstanding problem is whether the effects of chemical aging on their CCN activity are preserved when mixed with other organic or inorganic compounds exhibiting greater water-solubility. In this work, the CCN activity of laboratory-generated biomass burning aerosol (BBA) surrogate-particles exposed to OH andmore » O3 is evaluated by determining the hygroscopicity parameter, κ, as a function of particle type, mixing state, and OH/O3 exposure applying a CCN counter (CCNc) coupled to an aerosol flow reactor (AFR). Levoglucosan (LEV), 4-methyl-5-nitrocatechol (MNC), and potassium sulfate (KS) serve as representative BBA compounds that exhibit different hygroscopicity, water solubility, chemical functionalities, and reactivity with OH radicals, and thus exemplify the complexity of mixed inorganic/organic aerosol in the atmosphere. The CCN activities of all of the particles were unaffected by O3 exposure. Following exposure to OH, κ of MNC was enhanced by an order of magnitude, from 0.009 to ~0.1, indicating that chemically-aged MNC particles are better CCN and more prone to wet deposition than pure MNC particles. No significant enhancement in κ was observed for pure LEV particles following OH exposure. κ of the internally-mixed particles was not affected by OH oxidation. Furthermore, the CCN activity of OH exposed MNC-coated KS particles is similar to the OH unexposed atomized 1 : 1 by mass MNC : KS binary-component particles. Our results strongly suggest that when OA is dominated by water-soluble organic carbon (WSOC) or inorganic ions, chemical aging has no significant impact on OA hygroscopicity. The organic compounds exhibiting low solubility behave as if they are infinitely soluble when mixed with a sufficient amount of water-soluble compounds. At and beyond this point, the particles' CCN activity is governed entirely by the water-soluble fraction and not influenced by the oxidized organic fraction. Our results have important implications for heterogeneous oxidation and its impact on cloud formation given that atmospheric aerosol is a complex mixture of organic and inorganic compounds exhibiting a wide-range of solubilities.« less

  8. Chemical aging of single and multicomponent biomass burning aerosol surrogate particles by OH: implications for cloud condensation nucleus activity

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Slade, J. H.; Thalman, R.; Wang, J.; Knopf, D. A.

    2015-09-14

    Multiphase OH and O3 oxidation reactions with atmospheric organic aerosol (OA) can influence particle physicochemical properties including composition, morphology, and lifetime. Chemical aging of initially insoluble or low-soluble single-component OA by OH and O3 can increase their water solubility and hygroscopicity, making them more active as cloud condensation nuclei (CCN) and susceptible to wet deposition. However, an outstanding problem is whether the effects of chemical aging on their CCN activity are preserved when mixed with other organic or inorganic compounds exhibiting greater water solubility. In this work, the CCN activity of laboratory-generated biomass burning aerosol (BBA) surrogate particles exposed tomore » OH and O3 is evaluated by determining the hygroscopicity parameter, κ, as a function of particle type, mixing state, and OH and O3 exposure applying a CCN counter (CCNc) coupled to an aerosol flow reactor (AFR). Levoglucosan (LEV), 4-methyl-5-nitrocatechol (MNC), and potassium sulfate (KS) serve as representative BBA compounds that exhibit different hygroscopicity, water solubility, chemical functionalities, and reactivity with OH radicals, and thus exemplify the complexity of mixed inorganic/organic aerosol in the atmosphere. The CCN activities of all of the particles were unaffected by O3 exposure. Following exposure to OH, κ of MNC was enhanced by an order of magnitude, from 0.009 to ~ 0.1, indicating that chemically aged MNC particles are better CCN and more prone to wet deposition than pure MNC particles. No significant enhancement in κ was observed for pure LEV particles following OH exposure. κ of the internally mixed particles was not affected by OH oxidation. Furthermore, the CCN activity of OH-exposed MNC-coated KS particles is similar to the OH unexposed atomized 1 : 1 by mass MNC : KS binary-component particles. Our results strongly suggest that when OA is dominated by water-soluble organic carbon (WSOC) or inorganic ions, chemical aging has no significant impact on OA hygroscopicity. The organic compounds exhibiting low solubility behave as if they are infinitely soluble when mixed with a sufficient number of water-soluble compounds. At and beyond this point, the particles' CCN activity is governed entirely by the water-soluble fraction and is not influenced by the oxidized organic fraction. Our results have important implications for heterogeneous oxidation and its impact on cloud formation given that atmospheric aerosol is a complex mixture of organic and inorganic compounds exhibiting a wide range of solubilities.« less

  9. Reactive transport modeling of stable carbon isotope fractionation in a multi-phase multi-component system during carbon sequestration

    SciTech Connect (OSTI)

    Zhang, Shuo [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); DePaolo, Donald J. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Zheng, Liange [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Mayer, Bernhard [Univ. of Calgary (Canada). Dept. of Geosciences

    2014-12-31

    Carbon stable isotopes can be used in characterization and monitoring of CO2 sequestration sites to track the migration of the CO2 plume and identify leakage sources, and to evaluate the chemical reactions that take place in the CO2-water-rock system. However, there are few tools available to incorporate stable isotope information into flow and transport codes used for CO2 sequestration problems. We present a numerical tool for modeling the transport of stable carbon isotopes in multiphase reactive systems relevant to geologic carbon sequestration. The code is an extension of the reactive transport code TOUGHREACT. The transport module of TOUGHREACT was modified to include separate isotopic species of CO2 gas and dissolved inorganic carbon (CO2, CO32-, HCO3-,). Any process of transport or reaction influencing a given carbon species also influences its isotopic ratio. Isotopic fractionation is thus fully integrated within the dynamic system. The chemical module and database have been expanded to include isotopic exchange and fractionation between the carbon species in both gas and aqueous phases. The performance of the code is verified by modeling ideal systems and comparing with theoretical results. Efforts are also made to fit field data from the Pembina CO2 injection project in Canada. We show that the exchange of carbon isotopes between dissolved and gaseous carbon species combined with fluid flow and transport, produce isotopic effects that are significantly different from simple two-component mixing. These effects are important for understanding the isotopic variations observed in field demonstrations.

  10. Semiautomatic segmentation and follow-up of multicomponent low-grade tumors in longitudinal brain MRI studies

    SciTech Connect (OSTI)

    Weizman, Lior; Sira, Liat Ben; Joskowicz, Leo; Rubin, Daniel L.; Yeom, Kristen W.; Constantini, Shlomi; Shofty, Ben; Bashat, Dafna Ben

    2014-05-15

    Purpose: Tracking the progression of low grade tumors (LGTs) is a challenging task, due to their slow growth rate and associated complex internal tumor components, such as heterogeneous enhancement, hemorrhage, and cysts. In this paper, the authors show a semiautomatic method to reliably track the volume of LGTs and the evolution of their internal components in longitudinal MRI scans. Methods: The authors' method utilizes a spatiotemporal evolution modeling of the tumor and its internal components. Tumor components gray level parameters are estimated from the follow-up scan itself, obviating temporal normalization of gray levels. The tumor delineation procedure effectively incorporates internal classification of the baseline scan in the time-series as prior data to segment and classify a series of follow-up scans. The authors applied their method to 40 MRI scans of ten patients, acquired at two different institutions. Two types of LGTs were included: Optic pathway gliomas and thalamic astrocytomas. For each scan, a “gold standard” was obtained manually by experienced radiologists. The method is evaluated versus the gold standard with three measures: gross total volume error, total surface distance, and reliability of tracking tumor components evolution. Results: Compared to the gold standard the authors' method exhibits a mean Dice similarity volumetric measure of 86.58% and a mean surface distance error of 0.25 mm. In terms of its reliability in tracking the evolution of the internal components, the method exhibits strong positive correlation with the gold standard. Conclusions: The authors' method provides accurate and repeatable delineation of the tumor and its internal components, which is essential for therapy assessment of LGTs. Reliable tracking of internal tumor components over time is novel and potentially will be useful to streamline and improve follow-up of brain tumors, with indolent growth and behavior.

  11. Growth of multi-component alloy films with controlled graded chemical composition on sub-nanometer scale

    DOE Patents [OSTI]

    Bajt, Sasa; Vernon, Stephen P.

    2005-03-15

    The chemical composition of thin films is modulated during their growth. A computer code has been developed to design specific processes for producing a desired chemical composition for various deposition geometries. Good agreement between theoretical and experimental results was achieved.

  12. Phase-resolved nanosecond spectrofluorometry: theory, instrumentation, and new applications of multicomponent analysis by subnanosecond fluorescence lifetimes

    SciTech Connect (OSTI)

    Mattheis, J.R.; Mitchell, G.W.; Spencer, R.D.

    1982-03-01

    We describe a new method, phase-resolved subnanosecond spectroscopy (PRS), for the spectral differentiation of fluorophores in a mixture. The technique required adding a phase-variable rectifying detector to the SLM 4800S phasespectrofluorometer. The theory of PRS is based on the sinusoidal fluorescence emission of a population of molecules in response to sinusodially modulated exicitation light. The total a-c fluorescence signal is passed through the phase-variable detector which nulls the emission signal of any component in quadrature with the reference angle. The emission characteristics of the remaining component, or components, are more readily and accurately revealed. We investigated the sensitivity and selectivity of PRS. The sensitivity of PRS was demonstrated by nulling the contribution of the Raman scatter band of a nanomolar solution of quinine bisulfate to the real-time emission spectrum resolved at 8-nm bandpass. We demonstrated the selectivity of PRS by resolving the emission spectrum of anthracene and perylene from a 1 : 1 mixture with a lifetime differential of only 600 ps. The emission spectra of 2.2-phenylene bis-(5-phenyloxazole) and dimethyl 2.2-phenylene bis-(5-phenyloxazole) were also resolved from a 1 : 1 mixture in ethanol. The lifetime differential here was only 200 ps.

  13. Multi-component catalyst mixture and process for catalytic cracking of heavy hydrocarbon feed to lighter products

    SciTech Connect (OSTI)

    Herbst, J.A.; Owen, H.; Schipper, P.H.

    1991-10-08

    This paper describes a catalytic cracking catalyst. It comprises: a bulk conversion cracking catalyst containing at least one component with an equivalent pore size of at least about 7 angstroms in a matrix, the bulk conversion cracking catalyst having physical properties which permit use in a fluidized or moving bed catalytic cracking reactor; a light paraffin upgrading catalyst comprising at least one zeolite having a constraint index of 1--12 and paraffin cracking/isomerization activity; and a light paraffin upgrading catalyst comprising at least one zeolite having a constraint index of 1--12 and paraffin aromatization activity, and wherein the upgrading catalysts have substantially the same physical properties as the bulk conversion cracking catalyst.

  14. A System And Method To Determine Thermophysical Properties Of A Multi-Component Gas At Arbitrary Temperature And Pressure

    DOE Patents [OSTI]

    Morrow, Thomas E.; Behring, II, Kendricks A.

    2004-03-09

    A method to determine thermodynamic properties of a natural gas hydrocarbon, when the speed of sound in the gas is known at an arbitrary temperature and pressure. Thus, the known parameters are the sound speed, temperature, pressure, and concentrations of any dilute components of the gas. The method uses a set of reference gases and their calculated density and speed of sound values to estimate the density of the subject gas. Additional calculations can be made to estimate the molecular weight of the subject gas, which can then be used as the basis for mass flow calculations, to determine the speed of sound at standard pressure and temperature, and to determine various thermophysical characteristics of the gas.

  15. Apparatus and method for maintaining multi-component sample gas constituents in vapor phase during sample extraction and cooling

    DOE Patents [OSTI]

    Felix, Larry Gordon; Farthing, William Earl; Irvin, James Hodges; Snyder, Todd Robert

    2010-05-11

    A dilution apparatus for diluting a gas sample. The apparatus includes a sample gas conduit having a sample gas inlet end and a diluted sample gas outlet end, and a sample gas flow restricting orifice disposed proximate the sample gas inlet end connected with the sample gas conduit and providing fluid communication between the exterior and the interior of the sample gas conduit. A diluted sample gas conduit is provided within the sample gas conduit having a mixing end with a mixing space inlet opening disposed proximate the sample gas inlet end, thereby forming an annular space between the sample gas conduit and the diluted sample gas conduit. The mixing end of the diluted sample gas conduit is disposed at a distance from the sample gas flow restricting orifice. A dilution gas source connected with the sample gas inlet end of the sample gas conduit is provided for introducing a dilution gas into the annular space, and a filter is provided for filtering the sample gas. The apparatus is particularly suited for diluting heated sample gases containing one or more condensable components.

  16. Reactive transport modeling of stable carbon isotope fractionation in a multi-phase multi-component system during carbon sequestration

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Shuo; DePaolo, Donald J.; Zheng, Liange; Mayer, Bernhard

    2014-12-31

    Carbon stable isotopes can be used in characterization and monitoring of CO2 sequestration sites to track the migration of the CO2 plume and identify leakage sources, and to evaluate the chemical reactions that take place in the CO2-water-rock system. However, there are few tools available to incorporate stable isotope information into flow and transport codes used for CO2 sequestration problems. We present a numerical tool for modeling the transport of stable carbon isotopes in multiphase reactive systems relevant to geologic carbon sequestration. The code is an extension of the reactive transport code TOUGHREACT. The transport module of TOUGHREACT was modifiedmore » to include separate isotopic species of CO2 gas and dissolved inorganic carbon (CO2, CO32-, HCO3-,…). Any process of transport or reaction influencing a given carbon species also influences its isotopic ratio. Isotopic fractionation is thus fully integrated within the dynamic system. The chemical module and database have been expanded to include isotopic exchange and fractionation between the carbon species in both gas and aqueous phases. The performance of the code is verified by modeling ideal systems and comparing with theoretical results. Efforts are also made to fit field data from the Pembina CO2 injection project in Canada. We show that the exchange of carbon isotopes between dissolved and gaseous carbon species combined with fluid flow and transport, produce isotopic effects that are significantly different from simple two-component mixing. These effects are important for understanding the isotopic variations observed in field demonstrations.« less

  17. Method and apparatus maintaining multi-component sample gas constituents in vapor phase during sample extraction and cooling

    DOE Patents [OSTI]

    Farthing, William Earl; Felix, Larry Gordon; Snyder, Todd Robert

    2009-12-15

    An apparatus and method for diluting and cooling that is extracted from high temperature and/or high pressure industrial processes. Through a feedback process, a specialized, CFD-modeled dilution cooler is employed along with real-time estimations of the point at which condensation will occur within the dilution cooler to define a level of dilution and diluted gas temperature that results in a gas that can be conveyed to standard gas analyzers that contains no condensed hydrocarbon compounds or condensed moisture.

  18. Method and apparatus for maintaining multi-component sample gas constituents in vapor phase during sample extraction and cooling

    DOE Patents [OSTI]

    Farthing, William Earl [Pinson, AL; Felix, Larry Gordon [Pelham, AL; Snyder, Todd Robert [Birmingham, AL

    2008-02-12

    An apparatus and method for diluting and cooling that is extracted from high temperature and/or high pressure industrial processes. Through a feedback process, a specialized, CFD-modeled dilution cooler is employed along with real-time estimations of the point at which condensation will occur within the dilution cooler to define a level of dilution and diluted gas temperature that results in a gas that can be conveyed to standard gas analyzers that contains no condensed hydrocarbon compounds or condensed moisture.

  19. Final Technical Report DE-FG02-99ER14933 Inversion of multicomponent seismic data and rock physics interpretation

    SciTech Connect (OSTI)

    Mavko, G.

    2006-03-15

    An important accomplishment was to understand the seismic velocity anisotropy resulting from the combined roles of depositional stratification and stress in unconsolidated sands. The report presents an experimental study of velocity anisotropy in unconsolidated sands at measured compressive stresses up to 40 bars, which correspond to the first hundred meters of the subsurface. Two types of velocity anisotropy are considered, that due to intrinsic textural anisotropy, and that due to stress anisotropy. We found that sand samples display a bi-linear dependence of velocity anisotropy with stress anisotropy. There exists a transition stress beyond which the stress-induced anisotropy outweighs the intrinsic anisotropy for three different sands.

  20. Indirect Measurement Of Nitrogen In A Multi-Component Gas By Measuring The Speed Of Sound At Two States Of The Gas.

    DOE Patents [OSTI]

    Morrow, Thomas B.; Behring, II, Kendricks A.

    2004-10-12

    A methods of indirectly measuring the nitrogen concentration in a gas mixture. The molecular weight of the gas is modeled as a function of the speed of sound in the gas, the diluent concentrations in the gas, and constant values, resulting in a model equation. Regression analysis is used to calculate the constant values, which can then be substituted into the model equation. If the speed of sound in the gas is measured at two states and diluent concentrations other than nitrogen (typically carbon dioxide) are known, two equations for molecular weight can be equated and solved for the nitrogen concentration in the gas mixture.

  1. The Role of Surface X-ray Scattering in Electrocatalysis

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    have resulted in highly selective multicomponent gas mixture sensors, human blood component sensors, new electrocatalysts for oxidationreduction of inorganic and...

  2. 15.12.03 Assembly - JCAP

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals Loiudice, A. et al. Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals. Nano Letters (2015), DOI: 10.1021/acs.nanolett.5b03871 (2015). Scientific Achievement Multicomponent oxides and their heterostructures were assembled with broad synthetic tunability. A combination of transient absorption

  3. 15.12.03 RH Assembly - JCAP

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals Loiudice, A. et al. Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals. Nano Letters (2015), DOI: 10.1021/acs.nanolett.5b03871 (2015). Scientific Achievement Multicomponent oxides and their heterostructures were assembled with broad synthetic tunability. A combination of transient absorption

  4. Erratum: “Effect of hydrothermal condition on the formation of multi-component oxides of Ni-based metallic glass under high temperature water near the critical point” [AIP Advances 5, 077132 (2015)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kim, J. S.; Kim, S. Y.; Kim, D. H.; Ott, R. T.; Kim, H. G.; Lee, M. H.

    2015-12-30

    In the original manuscript, M. H. Lee’s affiliation number was incorrectly listed as 1. M. H. Lee’s correct affiliation number is 2 (Rare Metals R&D Group, Korea Institute of Industrial Technology, Incheon 406-840, South Korea). Furthermore, this change affects no other part of the paper.

  5. Deep Geothermal Reservoir Temperatures in the Eastern Snake River Plain,

    Office of Scientific and Technical Information (OSTI)

    Idaho using Multicomponent Geothermometry (Conference) | SciTech Connect Conference: Deep Geothermal Reservoir Temperatures in the Eastern Snake River Plain, Idaho using Multicomponent Geothermometry Citation Details In-Document Search Title: Deep Geothermal Reservoir Temperatures in the Eastern Snake River Plain, Idaho using Multicomponent Geothermometry The U.S. Geological survey has estimated that there are up to 4,900 MWe of undiscovered geothermal resources and 92,000 MWe of enhanced

  6. DEVELOPMENT OF METHOD AND ALGORITHMS TO IDENTIFY EASILY IMPLEMENTABLE

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ENERGY-EFFICIENT LOW-COST MULTICOMPONENT DISTILLATION COLUMN TRAINS WITH LARGE ENERGY SAVINGS FOR WIDE NUMBER OF SEPARATIONS | Department of Energy DEVELOPMENT OF METHOD AND ALGORITHMS TO IDENTIFY EASILY IMPLEMENTABLE ENERGY-EFFICIENT LOW-COST MULTICOMPONENT DISTILLATION COLUMN TRAINS WITH LARGE ENERGY SAVINGS FOR WIDE NUMBER OF SEPARATIONS DEVELOPMENT OF METHOD AND ALGORITHMS TO IDENTIFY EASILY IMPLEMENTABLE ENERGY-EFFICIENT LOW-COST MULTICOMPONENT DISTILLATION COLUMN TRAINS WITH LARGE

  7. Dr James S Horwitz | U.S. DOE Office of Science (SC)

    Office of Science (SC) Website

    His research at NRL focused on lasermaterial interactions relevant to the pulsed laser deposition of multicomponent thin films. The work included the deposition and application of ...

  8. Mixed Solvent Electrolyte Model | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    The model incorporates chemical equilibria to account for chemical speciation in multiphase, multicomponent systems. For this purpose, the model combines standard-state ...

  9. Fluorogel Elastomers with Tunable Transparency, Elasticity, ShapeMemor...

    Office of Scientific and Technical Information (OSTI)

    By tuning either the chemical composition or the temperature that control the ... Exemplary technologies harness multicomponent systems with specific chemical moieties to ...

  10. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    al July 2015 Biased Multicomponent Reactions to Develop Novel Bromodomain Inhibitors McKeown, Michael R. ; Shaw, Daniel L. ; Fu, Harry ; Liu, Shuai ; Xu, Xiang ; Marineau, Jason ...

  11. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Protein Structure Suggests Role as Molecular Adapter Print To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the...

  12. Deep Geothermal Reservoir Temperatures in the Eastern Snake River...

    Office of Scientific and Technical Information (OSTI)

    Geothermal Reservoir Temperatures in the Eastern Snake River Plain, Idaho using Multicomponent Geothermometry Citation Details In-Document Search Title: Deep Geothermal Reservoir ...

  13. Microsoft PowerPoint - ASCEM SSAB Updated Talk 061411 (1)

    Office of Environmental Management (EM)

    complex environmental management situations * Develop an integrated, high-performance computer modeling capability to simulate multiphase, multi-component, multi-scale flow and...

  14. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structure Suggests Role as Molecular Adapter Print To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the...

  15. Microsoft Word - Agenda_091009.doc

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Invited User Prof. Mark Dadmun: Department of Chemistry, University of Tennessee "The Dynamics of Multicomponent Polymer Systems" 12:00 pm CNMS User Group Business Meeting...

  16. Method of joining ITM materials using a partially or fully-transient liquid phase

    DOE Patents [OSTI]

    Butt, Darryl Paul; Cutler, Raymond Ashton; Rynders, Steven Walton; Carolan, Michael Francis

    2006-03-14

    A method of forming a composite structure includes: (1) providing first and second sintered bodies containing first and second multicomponent metallic oxides having first and second identical crystal structures that are perovskitic or fluoritic; (2) providing a joint material containing at least one metal oxide: (a) containing (i) at least one metal of an identical IUPAC Group as at least one sintered body metal in one of the multicomponent metallic oxides, (ii) a first row D-Block transition metal not contained in the multicomponent metallic oxides, and/or (iii) a lanthanide not contained in the multicomponent metallic oxides; (b) free of metals contained in the multicomponent metallic oxides; (c) free of cations of boron, silicon, germanium, tin, lead, arsenic, antimony, phosphorus and tellurium; and (d) having a melting point below the sintering temperatures of the sintered bodies; and (3) heating to a joining temperature above the melting point and below the sintering temperatures.

  17. ParaView Red Blood Cell Tutorial | Argonne Leadership Computing...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ParaView Red Blood Cell Tutorial Goals This tutorial is intended to be a hands-on resource ... Data set for ParaView Red Blood Cell Tutorial File Open Icon Load Multi-component Dataset ...

  18. UCRL-53768 Distribution Category UC-34 DISCLAIMER

    Office of Scientific and Technical Information (OSTI)

    ... The delay in the onset of opacity was observed to depend on ... section to multicomponent systems or mixtures, and termed ... Partial derivatives with respect to time vanish and partial ...

  19. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Suggests Role as Molecular Adapter Print Wednesday, 24 June 2009 00:00 To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known...

  20. New Developments in Titania-Based Catalysts for Selective Catalytic

    Broader source: Energy.gov (indexed) [DOE]

    Processes | Department of Energy multicomponent.pdf More Documents & Publications CX-100137 Categorical Exclusion Determination DEVELOPMENT OF METHOD AND ALGORITHMS TO IDENTIFY EASILY IMPLEMENTABLE ENERGY-EFFICIENT LOW-COST MULTICOMPONENT DISTILLATION COLUMN TRAINS WITH LARGE ENERGY SAVINGS FOR WIDE NUMBER OF SEPARATIONS ITP Chemicals: Hybrid Separations/Distillation Technology. Research Opportunities for Energy and Emissions Reduction Reduction of NOx | Department of Energy

  1. Method of forming a joint

    DOE Patents [OSTI]

    Butt, Darryl Paul; Cutler, Raymond Ashton; Rynders, Steven Walton; Carolan, Michael Francis

    2006-08-22

    A method of joining at least two sintered bodies to form a composite structure, including providing a first multicomponent metallic oxide having a perovskitic or fluorite crystal structure; providing a second sintered body including a second multicomponent metallic oxide having a crystal structure of the same type as the first; and providing at an interface a joint material containing at least one metal oxide containing at least one metal identically contained in at least one of the first and second multicomponent metallic oxides. The joint material is free of cations of Si, Ge, Sn, Pb, P and Te and has a melting point below the sintering temperatures of both sintered bodies. The joint material is heated to a temperature above the melting point of the metal oxide(s) and below the sintering temperatures of the sintered bodies to form the joint. Structures containing such joints are also disclosed.

  2. Planar ceramic membrane assembly and oxidation reactor system

    DOE Patents [OSTI]

    Carolan, Michael Francis; Dyer, legal representative, Kathryn Beverly; Wilson, Merrill Anderson; Ohrn, Ted R.; Kneidel, Kurt E.; Peterson, David; Chen, Christopher M.; Rackers, Keith Gerard; Dyer, Paul Nigel

    2009-04-07

    Planar ceramic membrane assembly comprising a dense layer of mixed-conducting multi-component metal oxide material, wherein the dense layer has a first side and a second side, a porous layer of mixed-conducting multi-component metal oxide material in contact with the first side of the dense layer, and a ceramic channeled support layer in contact with the second side of the dense layer. The planar ceramic membrane assembly can be used in a ceramic wafer assembly comprising a planar ceramic channeled support layer having a first side and a second side; a first dense layer of mixed-conducting multi-component metal oxide material having an inner side and an outer side, wherein the inner side is in contact with the first side of the ceramic channeled support layer; a first outer support layer comprising porous mixed-conducting multi-component metal oxide material and having an inner side and an outer side, wherein the inner side is in contact with the outer side of the first dense layer; a second dense layer of mixed-conducting multi-component metal oxide material having an inner side and an outer side, wherein the inner side is in contact with the second side of the ceramic channeled layer; and a second outer support layer comprising porous mixed-conducting multi-component metal oxide material and having an inner side and an outer side, wherein the inner side is in contact with the outer side of the second dense layer.

  3. Planar ceramic membrane assembly and oxidation reactor system

    DOE Patents [OSTI]

    Carolan, Michael Francis; Dyer, legal representative, Kathryn Beverly; Wilson, Merrill Anderson; Ohm, Ted R.; Kneidel, Kurt E.; Peterson, David; Chen, Christopher M.; Rackers, Keith Gerard; Dyer, deceased, Paul Nigel

    2007-10-09

    Planar ceramic membrane assembly comprising a dense layer of mixed-conducting multi-component metal oxide material, wherein the dense layer has a first side and a second side, a porous layer of mixed-conducting multi-component metal oxide material in contact with the first side of the dense layer, and a ceramic channeled support layer in contact with the second side of the dense layer. The planar ceramic membrane assembly can be used in a ceramic wafer assembly comprising a planar ceramic channeled support layer having a first side and a second side; a first dense layer of mixed-conducting multi-component metal oxide material having an inner side and an outer side, wherein the inner side is in contact with the first side of the ceramic channeled support layer; a first outer support layer comprising porous mixed-conducting multi-component metal oxide material and having an inner side and an outer side, wherein the inner side is in contact with the outer side of the first dense layer; a second dense layer of mixed-conducting multi-component metal oxide material having an inner side and an outer side, wherein the inner side is in contact with the second side of the ceramic channeled layer; and a second outer support layer comprising porous mixed-conducting multi-component metal oxide material and having an inner side and an outer side, wherein the inner side is in contact with the outer side of the second dense layer.

  4. Separation of polar gases from nonpolar gases

    DOE Patents [OSTI]

    Kulprathipanja, Santi; Kulkarni, Sudhir S.

    1986-01-01

    Polar gases such as hydrogen sulfide, sulfur dioxide and ammonia may be separated from nonpolar gases such as methane, nitrogen, hydrogen or carbon dioxide by passing a mixture of polar and nonpolar gases over the face of a multicomponent membrane at separation conditions. The multicomponent membrane which is used to effect the separation will comprise a mixture of a glycol plasticizer having a molecular weight of from about 200 to about 600 and an organic polymer cast on a porous support. The use of such membranes as exemplified by polyethylene glycol and silicon rubber composited on polysulfone will permit greater selectivity accompanied by a high flux rate in the separation process.

  5. Separation of polar gases from nonpolar gases

    DOE Patents [OSTI]

    Kulprathipanja, S.

    1986-08-19

    The separation of polar gases from nonpolar gases may be effected by passing a mixture of nonpolar gases over the face of a multicomponent membrane at separation conditions. The multicomponent membrane which is used to effect the separation will comprise a mixture of a glycol plasticizer having a molecular weight of from about 200 to about 600 and an organic polymer cast on a porous support. The porous support is pretreated prior to casting of the mixture thereon by contact with a polyhydric alcohol whereby the pores of the support are altered, thus adding to the increased permeability of the polar gas.

  6. Separation of polar gases from nonpolar gases

    DOE Patents [OSTI]

    Kulprathipanja, S.; Kulkarni, S.S.

    1986-08-26

    Polar gases such as hydrogen sulfide, sulfur dioxide and ammonia may be separated from nonpolar gases such as methane, nitrogen, hydrogen or carbon dioxide by passing a mixture of polar and nonpolar gases over the face of a multicomponent membrane at separation conditions. The multicomponent membrane which is used to effect the separation will comprise a mixture of a glycol plasticizer having a molecular weight of from about 200 to about 600 and an organic polymer cast on a porous support. The use of such membranes as exemplified by polyethylene glycol and silicon rubber composited on polysulfone will permit greater selectivity accompanied by a high flux rate in the separation process.

  7. Separation of polar gases from nonpolar gases

    DOE Patents [OSTI]

    Kulprathipanja, Santi

    1986-01-01

    The separation of polar gases from nonpolar gases may be effected by passing a mixture of nonpolar gases over the face of a multicomponent membrane at separation conditions. The multicomponent membrane which is used to effect the separation will comprise a mixture of a glycol plasticizer having a molecular weight of from about 200 to about 600 and an organic polymer cast on a porous support. The porous support is pretreated prior to casting of the mixture thereon by contact with a polyhydric alcohol whereby the pores of the support are altered, thus adding to the increased permeability of the polar gas.

  8. Combined catalysts for the combustion of fuel in gas turbines

    DOE Patents [OSTI]

    Anoshkina, Elvira V.; Laster, Walter R.

    2012-11-13

    A catalytic oxidation module for a catalytic combustor of a gas turbine engine is provided. The catalytic oxidation module comprises a plurality of spaced apart catalytic elements for receiving a fuel-air mixture over a surface of the catalytic elements. The plurality of catalytic elements includes at least one primary catalytic element comprising a monometallic catalyst and secondary catalytic elements adjacent the primary catalytic element comprising a multi-component catalyst. Ignition of the monometallic catalyst of the primary catalytic element is effective to rapidly increase a temperature within the catalytic oxidation module to a degree sufficient to ignite the multi-component catalyst.

  9. High performance devices enabled by epitaxial, preferentially oriented, nanodots and/or nanorods

    DOE Patents [OSTI]

    Goyal, Amit

    2011-10-11

    Novel articles and methods to fabricate same with self-assembled nanodots and/or nanorods of a single or multicomponent material within another single or multicomponent material for use in electrical, electronic, magnetic, electromagnetic, superconducting and electrooptical devices is disclosed. Self-assembled nanodots and/or nanorods are ordered arrays wherein ordering occurs due to strain minimization during growth of the materials. A simple method to accomplish this when depositing in-situ films is also disclosed. Device applications of resulting materials are in areas of superconductivity, photovoltaics, ferroelectrics, magnetoresistance, high density storage, solid state lighting, non-volatile memory, photoluminescence, thermoelectrics and in quantum dot lasers.

  10. High performance superconducting devices enabled by three dimensionally ordered nanodots and/or nanorods

    DOE Patents [OSTI]

    Goyal, Amit

    2013-09-17

    Novel articles and methods to fabricate same with self-assembled nanodots and/or nanorods of a single or multicomponent material within another single or multicomponent material for use in electrical, electronic, magnetic, electromagnetic and electrooptical devices is disclosed. Self-assembled nanodots and/or nanorods are ordered arrays wherein ordering occurs due to strain minimization during growth of the materials. A simple method to accomplish this when depositing in-situ films is also disclosed. Device applications of resulting materials are in areas of superconductivity, photovoltaics, ferroelectrics, magnetoresistance, high density storage, solid state lighting, non-volatile memory, photoluminescence, thermoelectrics and in quantum dot lasers.

  11. High performance electrical, magnetic, electromagnetic and electrooptical devices enabled by three dimensionally ordered nanodots and nanorods

    DOE Patents [OSTI]

    Goyal, Amit , Kang; Sukill

    2012-02-21

    Novel articles and methods to fabricate same with self-assembled nanodots and/or nanorods of a single or multicomponent material within another single or multicomponent material for use in electrical, electronic, magnetic, electromagnetic and electrooptical devices is disclosed. Self-assembled nanodots and/or nanorods are ordered arrays wherein ordering occurs due to strain minimization during growth of the materials. A simple method to accomplish this when depositing in-situ films is also disclosed. Device applications of resulting materials are in areas of superconductivity, photovoltaics, ferroelectrics, magnetoresistance, high density storage, solid state lighting, non-volatile memory, photoluminescence, thermoelectrics and in quantum dot lasers.

  12. Composite hydrogen separation element and module

    DOE Patents [OSTI]

    Edlund, David J. (Redmond, OR)

    1996-03-12

    There are disclosed improvements in multicomponent composite metal membranes useful for the separation of hydrogen, the improvements comprising the provision of a flexible porous intermediate layer between a support layer and a nonporous hydrogen-permeable coating metal layer, and the provision of a textured coating metal layer.

  13. CX-011843: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Enhanced Shielding Performance of High Level Waste Storage Packages via Multi-Component Coatings – Virginia Polytechnic Institute and State University CX(s) Applied: B3.6 Date: 01/22/2014 Location(s): Idaho Offices(s): Idaho Operations Office

  14. Process for the production of superconductor containing filaments

    DOE Patents [OSTI]

    Tuominen, Olli P.; Hoyt, Matthew B.; Mitchell, David F.; Morgan, Carol W.; Roberts, Clyde Gordon; Tyler, Robert A.

    2002-01-01

    Superconductor containing filaments having embedments of superconducting material surrounded by a rayon matrix are formed by preparing a liquid suspension which contains at least 10 weight percent superconducting material; forming a multicomponent filament having a core of the suspension and a viscose sheath which contains cellulose xanthate; and thereafter, regenerating cellulose from the cellulose xanthate to form a rayon matrix.

  15. Composite hydrogen separation element and module

    DOE Patents [OSTI]

    Edlund, David J. (Redmond, OR); Newbold, David D. (Bend, OR); Frost, Chester B. (Bend, OR)

    1997-01-01

    There are disclosed improvements in multicomponent composite metal membranes useful for the separation of hydrogen, the improvements comprising the provision of at least one common-axis hole through all components of the composite membrane and the provision of a gas-tight seal around the periphery of the hole or holes through a coating metal layer of the membrane.

  16. Aerosol chemical vapor deposition of metal oxide films

    DOE Patents [OSTI]

    Ott, Kevin C.; Kodas, Toivo T.

    1994-01-01

    A process of preparing a film of a multicomponent metal oxide including: forming an aerosol from a solution comprised of a suitable solvent and at least two precursor compounds capable of volatilizing at temperatures lower than the decomposition temperature of said precursor compounds; passing said aerosol in combination with a suitable oxygen-containing carrier gas into a heated zone, said heated zone having a temperature sufficient to evaporate the solvent and volatilize said precursor compounds; and passing said volatilized precursor compounds against the surface of a substrate, said substrate having a sufficient temperature to decompose said volatilized precursor compounds whereby metal atoms contained within said volatilized precursor compounds are deposited as a metal oxide film upon the substrate is disclosed. In addition, a coated article comprising a multicomponent metal oxide film conforming to the surface of a substrate selected from the group consisting of silicon, magnesium oxide, yttrium-stabilized zirconium oxide, sapphire, or lanthanum gallate, said multicomponent metal oxide film characterized as having a substantially uniform thickness upon said FIELD OF THE INVENTION The present invention relates to the field of film coating deposition techniques, and more particularly to the deposition of multicomponent metal oxide films by aerosol chemical vapor deposition. This invention is the result of a contract with the Department of Energy (Contract No. W-7405-ENG-36).

  17. Composite hydrogen separation element and module

    DOE Patents [OSTI]

    Edlund, D.J.

    1996-03-12

    There are disclosed improvements in multicomponent composite metal membranes useful for the separation of hydrogen, the improvements comprising the provision of a flexible porous intermediate layer between a support layer and a nonporous hydrogen-permeable coating metal layer, and the provision of a textured coating metal layer. 15 figs.

  18. Composite hydrogen separation element and module

    DOE Patents [OSTI]

    Edlund, D.J.; Newbold, D.D.; Frost, C.B.

    1997-07-08

    There are disclosed improvements in multicomponent composite metal membranes useful for the separation of hydrogen, the improvements comprising the provision of at least one common-axis hole through all components of the composite membrane and the provision of a gas-tight seal around the periphery of the hole or holes through a coating metal layer of the membrane. 11 figs.

  19. Metal-organic frameworks for Xe/Kr separation

    DOE Patents [OSTI]

    Ryan, Patrick J.; Farha, Omar K.; Broadbelt, Linda J.; Snurr, Randall Q.; Bae, Youn-Sang

    2014-07-22

    Metal-organic framework (MOF) materials are provided and are selectively adsorbent to xenon (Xe) over another noble gas such as krypton (Kr) and/or argon (Ar) as a result of having framework voids (pores) sized to this end. MOF materials having pores that are capable of accommodating a Xe atom but have a small enough pore size to receive no more than one Xe atom are desired to preferentially adsorb Xe over Kr in a multi-component (Xe--Kr mixture) adsorption method. The MOF material has 20% or more, preferably 40% or more, of the total pore volume in a pore size range of 0.45-0.75 nm which can selectively adsorb Xe over Kr in a multi-component Xe--Kr mixture over a pressure range of 0.01 to 1.0 MPa.

  20. Metal-organic frameworks for Xe/Kr separation

    DOE Patents [OSTI]

    Ryan, Patrick J.; Farha, Omar K.; Broadbelt, Linda J.; Snurr, Randall Q.; Bae, Youn-Sang

    2013-08-27

    Metal-organic framework (MOF) materials are provided and are selectively adsorbent to xenon (Xe) over another noble gas such as krypton (Kr) and/or argon (Ar) as a result of having framework voids (pores) sized to this end. MOF materials having pores that are capable of accommodating a Xe atom but have a small enough pore size to receive no more than one Xe atom are desired to preferentially adsorb Xe over Kr in a multi-component (Xe--Kr mixture) adsorption method. The MOF material has 20% or more, preferably 40% or more, of the total pore volume in a pore size range of 0.45-0.75 nm which can selectively adsorb Xe over Kr in a multi-component Xe--Kr mixture over a pressure range of 0.01 to 1.0 MPa.

  1. M3FT-15OR0202212: SUBMIT SUMMARY REPORT ON THERMODYNAMIC EXPERIMENT AND MODELING

    SciTech Connect (OSTI)

    McMurray, Jake W.; Brese, Robert G.; Silva, Chinthaka M.; Besmann, Theodore M.

    2015-09-01

    Modeling the behavior of nuclear fuel with a physics-based approach uses thermodynamics for key inputs such as chemical potentials and thermal properties for phase transformation, microstructure evolution, and continuum transport simulations. Many of the lanthanide (Ln) elements and Y are high-yield fission products. The U-Y-O and U-Ln-O ternaries are therefore key subsystems of multi-component high-burnup fuel. These elements dissolve in the dominant urania fluorite phase affecting many of its properties. This work reports on an effort to assess the thermodynamics of the U-Pr-O and U-Y-O systems using the CALPHAD (CALculation of PHase Diagrams) method. The models developed within this framework are capable of being combined and extended to include additional actinides and fission products allowing calculation of the phase equilibria, thermochemical and material properties of multicomponent fuel with burnup.

  2. Low velocity ion stopping in binary ionic mixtures

    SciTech Connect (OSTI)

    Tashev, Bekbolat; Baimbetov, Fazylkhan; Deutsch, Claude; Fromy, Patrice

    2008-10-15

    Attention is focused on the low ion velocity stopping mechanisms in multicomponent and dense target plasmas built of quasiclassical electron fluids neutralizing binary ionic mixtures, such as, deuterium-tritium of current fusion interest, proton-heliumlike iron in the solar interior or proton-helium ions considered in planetology, as well as other mixtures of fiducial concern in the heavy ion beam production of warm dense matter at Bragg peak conditions. The target plasma is taken in a multicomponent dielectric formulation a la Fried-Conte. The occurrence of projectile ion velocities (so-called critical) for which target electron slowing down equals that of given target ion components is also considered. The corresponding multiquadrature computations, albeit rather heavy, can be monitored analytical through a very compact code operating a PC cluster. Slowing down results are systematically scanned with respect to target temperature and electron density, as well as ion composition.

  3. Solvent recovery targeting

    SciTech Connect (OSTI)

    Ahmad, B.S.; Barton, P.I.

    1999-02-01

    One of the environmental challenges faced by the pharmaceutical and specialty chemical industries is the widespread use of organic solvents. With a solvent-based chemistry, the solvent necessarily has to be separated from the product. Chemical species in waste-solvent streams typically form multicomponent azeotropic mixtures, and this often complicates separation and, hence, recovery of solvents. A design approach is presented whereby process modifications proposed by the engineer to reduce the formation of waste-solvent streams can be evaluated systematically. This approach, called solvent recovery targeting, exploits a recently developed algorithm for elucidating the separation alternatives achievable when applying batch distillation to homogeneous multicomponent mixtures. The approach places the composition of the waste-solvent mixture correctly in the relevant residue curve map and computes the maximum amount of pure material that can be recovered via batch distillation. Solvent recovery targeting is applied to two case studies derived from real industrial processes.

  4. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Transformations in Superionic Nanocrystals Print A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other. Discovered by Michael Faraday almost 200 years ago, superionic materials today hold promise

  5. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Transformations in Superionic Nanocrystals Print A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other. Discovered by Michael Faraday almost 200 years ago, superionic materials today hold promise

  6. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Transformations in Superionic Nanocrystals Print A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other. Discovered by Michael Faraday almost 200 years ago, superionic materials today hold promise for use in

  7. Software and Data | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Software and Data Software and Data Here you can find software programs that model geothermal systems and economics, as well as data related to geothermal technology and energy to assist with calculation and model construction. Software GeoT: A Computer Program for Multicomponent Geothermometry and Geochemical Speciation, Lawrence Berkeley National Laboratory Geothermal Electricity Technology Evaluation Model (GETEM) Chemical models for optimizing geothermal energy production, Idaho National

  8. System for analysis of explosives

    DOE Patents [OSTI]

    Haas, Jeffrey S.

    2010-06-29

    A system for analysis of explosives. Samples are spotted on a thin layer chromatography plate. Multi-component explosives standards are spotted on the thin layer chromatography plate. The thin layer chromatography plate is dipped in a solvent mixture and chromatography is allowed to proceed. The thin layer chromatography plate is dipped in reagent 1. The thin layer chromatography plate is heated. The thin layer chromatography plate is dipped in reagent 2.

  9. Advanced Simulation Capability of Environmental Management | Department of

    Energy Savers [EERE]

    Energy Advanced Simulation Capability of Environmental Management Advanced Simulation Capability of Environmental Management The mission of ASCEM is to develop a modular and extensible open-source, high performance computing (HPC) modeling system for multiphase, multicomponent, multiscale subsurface flow and contaminant transport, and source-term degradation, enabling robust and standardized future performance and risk assessments for EM cleanup and closure activities. For more

  10. Elena Shevchenko | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Shevchenko Scientist Ph.D., University of Hamburg Research interests include synthesis of nanoscale materials (magnetic, semiconductor, metallic oxide nanoparticles) with controllable size and shape; nanoparticle design (nanoscale multicomponent nanoparticles, such as core shells, dumbbells); and design of multifunctional materials through self-assembly of nanoparticles and study of the collective properties of such materials News Ratiometric Sensing of Toxins using Quantum Dots Atomic Mismatch

  11. DE-FC26-00NT41024 | netl.doe.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Characterizing Marine Gas Hydrate Reservoirs Using 3-D Seismic Data DE-FC26-00NT41024 Project Goal Develop seismic tools for detecting hydrates and predicting seafloor stability. Performer The University of Texas at Austin, Bureau of Economic Geology Location Austin, TX 78713 Background This project tested the use of 3-dimensional multi-component seismic (MCS) data recorded with 4-component ocean bottom cables (OBC) as a method for improving the industry's ability to detect and characterize gas

  12. DE-FE0010496 | netl.doe.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Application of CrunchFlow Routines to Constrain Present and Past Carbon Fluxes at Gas-Hydrate Bearing Sites Last Reviewed 3/6/2014 DE-FE0010496 Goal The goal of this project is to apply a multi-component, multi-dimensional reactive transport simulation code to constrain modern day methane fluxes and to reconstruct past episodes of methane flux that can be correlated with environmental changes. Performers Oregon State University - Corvallis, OR Background The importance of understanding the role

  13. Solid source MOCVD system

    DOE Patents [OSTI]

    Hubert, B.N.; Wu, X.D.

    1998-10-13

    A system for MOCVD fabrication of superconducting and non-superconducting oxide films provides a delivery system for the feeding of metallorganic precursors for multi-component chemical vapor deposition. The delivery system can include multiple cartridges containing tightly packed precursor materials. The contents of each cartridge can be ground at a desired rate and fed together with precursor materials from other cartridges to a vaporization zone and then to a reaction zone within a deposition chamber for thin film deposition. 13 figs.

  14. EIA April 2008

    U.S. Energy Information Administration (EIA) Indexed Site

    EIA Conference,Washington 7th-8th April 2008 © 2008, Cambridge Energy Research Associates, Inc. No portion of this presentation may be reproduced, reused, or otherwise distributed in any form without prior written consent. Headlines * Complex multi-component system - many possible outcomes * Large volumes of data - robust methodology * Current paradigms will change in future * Total liquids capacity has not peaked * Liquids capacity will continue to grow through 2017 * No imminent peak/ no

  15. A Unified Equation for the Reaction Rate in Dense Matter Stars

    SciTech Connect (OSTI)

    Gasques, L. R.; Wiescher, M.; Yakovlev, D. G.

    2007-10-26

    We analyze thermonuclear and pycnonuclear reaction rates in multi-component dense stellar plasma. First we describe calculations of the astrophysical S-factor at low energies using the Sao Paulo potential on the basis of the barrier penetration model. Then we present a simple phenomenological expression for a reaction rate. The expression contains several fit parameters which we adjust to reproduce the best microscopic calculations available in the literature.

  16. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Protein Structure Suggests Role as Molecular Adapter Print To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the replisome. An essential step in replisome assembly is the loading of ring-shaped helicases (motor proteins) onto the separated strands of DNA. Dedicated ATP-fueled proteins regulate the loading; however, the mechanism by which these proteins recruit and deposit helicases has remained unclear. To better understand this

  17. Liquid scintillators for optical fiber applications

    DOE Patents [OSTI]

    Franks, Larry A.; Lutz, Stephen S.

    1982-01-01

    A multicomponent liquid scintillator solution for use as a radiation-to-light converter in conjunction with a fiber optic transmission system. The scintillator includes a quantity of 1, 2, 4, 5, 3H, 6H, 1 OH, tetrahydro-8-trifluoromethyl (1) benzopyrano (9, 9a, 1-gh) quinolizin-10-one (Coumarin) as a solute in a fluor solvent such as benzyl alcohol or pseudo-cumene. The use of BIBUQ as an additional or primary solute is also disclosed.

  18. Ternary liquid scintillator for optical fiber applications

    DOE Patents [OSTI]

    Franks, Larry A.; Lutz, Stephen S.

    1982-01-01

    A multicomponent liquid scintillator solution for use as a radiation-to-light converter in conjunction with a fiber optic transmission system. The scintillator includes a quantity of 5-amino-9-diethylaminobenz (a) phenoxazonium nitrate (Nile Blue Nitrate) as a solute in a fluor solvent such as benzyl alcohol. The use of PPD as an additional solute is also disclosed. The system is controllable by addition of a suitable quenching agent, such as phenol.

  19. Considerations for developing models of multiphase flow in deformable porous media.

    SciTech Connect (OSTI)

    Martinez, Mario J.; Stone, Charles Michael

    2008-09-01

    This document summarizes research and planning for the development of a numerical simulation capability for nonisothermal multiphase, multicomponent transport in heterogeneous deformable porous materials. Particular attention is given to describing a mathematical formulation for flow in deformable media and for numerical techniques for dealing with phase transitions. A development plan is formulated to provide a computational capability motivated by current and future needs in geosystems management for energy security.

  20. Intermetallic Layers in Soldered Joints

    Energy Science and Technology Software Center (OSTI)

    1998-12-10

    ILAG solves the one-dimensional partial differential equations describing the multiphase, multicomponent, solid-state diffusion-controlled growth of intermetallic layers in soldered joints. This software provides an analysis capability for materials researchers to examine intermetallic growth mechanisms in a wide variety of defense and commercial applications involving both traditional and advanced materials. ILAG calculates the interface positions of the layers, as well as the spatial distribution of constituent mass fractions, and outputs the results at user-prescribed simulation times.

  1. Solid source MOCVD system

    DOE Patents [OSTI]

    Hubert, Brian N. (Yakima, WA); Wu, Xin Di (San Jose, CA)

    1998-01-01

    A system for MOCVD fabrication of superconducting and non-superconducting oxide films provides a delivery system for the feeding of metalorganic precursors for multi-component chemical vapor deposition. The delivery system can include multiple cartridges containing tightly packed precursor materials. The contents of each cartridge can be ground at a desired rate and fed together with precursor materials from other cartridges to a vaporization zone and then to a reaction zone within a deposition chamber for thin film deposition.

  2. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Protein Structure Suggests Role as Molecular Adapter Print To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the replisome. An essential step in replisome assembly is the loading of ring-shaped helicases (motor proteins) onto the separated strands of DNA. Dedicated ATP-fueled proteins regulate the loading; however, the mechanism by which these proteins recruit and deposit helicases has remained unclear. To better understand this

  3. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Protein Structure Suggests Role as Molecular Adapter Print To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the replisome. An essential step in replisome assembly is the loading of ring-shaped helicases (motor proteins) onto the separated strands of DNA. Dedicated ATP-fueled proteins regulate the loading; however, the mechanism by which these proteins recruit and deposit helicases has remained unclear. To better understand this

  4. Protein Structure Suggests Role as Molecular Adapter

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Protein Structure Suggests Role as Molecular Adapter Protein Structure Suggests Role as Molecular Adapter Print Wednesday, 24 June 2009 00:00 To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the replisome. An essential step in replisome assembly is the loading of ring-shaped helicases (motor proteins) onto the separated strands of DNA. Dedicated ATP-fueled proteins regulate the loading; however, the mechanism by which these proteins

  5. Modeling of geothermal systems

    SciTech Connect (OSTI)

    Bodvarsson, G.S.; Pruess, K.; Lippmann, M.J.

    1985-03-01

    During the last decade the use of numerical modeling for geothermal resource evaluation has grown significantly, and new modeling approaches have been developed. In this paper we present a summary of the present status in numerical modeling of geothermal systems, emphasizing recent developments. Different modeling approaches are described and their applicability discussed. The various modeling tasks, including natural-state, exploitation, injection, multi-component and subsidence modeling, are illustrated with geothermal field examples. 99 refs., 14 figs.

  6. Toward design of the Collider Beam Collimation System

    SciTech Connect (OSTI)

    Drozhdin, A.; Mokhov, N.; Soundranayagam, R.; Tompkins, J.

    1994-02-01

    A multi-component beam collimation system for the Superconducting Super Collider is described. System choice justification and design requirements are presented. System consists of targets, scrapers, and collimators with appropriate cooling and radiation shielding. Each component has an independent control for positioning and aligning with respect to the beam. Results of beam loss distribution, energy deposition calculations, and thermal analyses, as well as cost estimate, are presented.

  7. Heat treatment giving a stable high temperature micro-structure in cast austenitic stainless steel

    DOE Patents [OSTI]

    Anton, Donald L.; Lemkey, Franklin D.

    1988-01-01

    A novel micro-structure developed in a cast austenitic stainless steel alloy and a heat treatment thereof are disclosed. The alloy is based on a multicomponent Fe-Cr-Mn-Mo-Si-Nb-C system consisting of an austenitic iron solid solution (.gamma.) matrix reinforced by finely dispersed carbide phases and a heat treatment to produce the micro-structure. The heat treatment includes a prebraze heat treatment followed by a three stage braze cycle heat treatment.

  8. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Transformations in Superionic Nanocrystals Print A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other. Discovered by Michael Faraday almost 200 years ago, superionic materials today hold promise

  9. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Transformations in Superionic Nanocrystals Print A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other. Discovered by Michael Faraday almost 200 years ago, superionic materials today hold promise

  10. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Transformations in Superionic Nanocrystals Print A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other. Discovered by Michael Faraday almost 200 years ago, superionic materials today hold promise

  11. Ultrafast Transformations in Superionic Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Transformations in Superionic Nanocrystals Ultrafast Transformations in Superionic Nanocrystals Print Wednesday, 29 January 2014 00:00 A superionic material is a multi-component solid with simultaneous characteristics of both a solid and a liquid. Above a critical temperature associated with a structural phase transition, one of the atomic species in the material will exhibit liquid-like ionic conductivity and dynamic disorder within the rigid crystalline structure of the other.

  12. Slide 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    performed molecular simulation to understand the role of solvent in the production of renewable p-xylene, a key monomer for green plastics. Driving up the Yield of Para-Xylene Work was performed at the Univ. of Delaware and Massachusetts led by Sandler's, Vlachos' and Dauenhauer's groups Research Details - Configurational biased Monte Carlo simulations were preformed for multicomponent systems of p- xylene production. - Hydrophobic solvents expel water and thereby reduce hydrolysis of DMF and

  13. Superlattices Patterned by Polymers

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Superlattices Patterned by Polymers Superlattices Patterned by Polymers Print Wednesday, 30 March 2016 13:31 Scientists have shown that self-assembled superlattices, made up of nanoparticles with polymer chains grafted onto their surfaces ("hairy nanoparticles," or polymer "brushes"), can be tailored to exhibit desired characteristics for applications ranging from nano- to biotechnology. Such multicomponent polymer-nanoparticle composites represent an important class of

  14. Combining Feedback Absorption Spectroscopy, Amplified Resonance and Low

    Broader source: Energy.gov (indexed) [DOE]

    Pressure Sampling for the Measurement of Nitrogen-Containing Compounds in Automotive Emissions | Department of Energy Discusses a novel combination of multi-component scanning direct absorption spectroscopy, resonant cavity and low-pressure sampling to systematically improve the performance of a specific gas analyzer. PDF icon deer11_lanher.pdf More Documents & Publications On-Board Measurement of Ammonia and Nitrous Oxide Using Feedback Absorption Laser Spectroscopy Combined with

  15. Star formation and substructure in galaxy clusters

    SciTech Connect (OSTI)

    Cohen, Seth A.; Hickox, Ryan C.; Wegner, Gary A.; Einasto, Maret; Vennik, Jaan

    2014-03-10

    We investigate the relationship between star formation (SF) and substructure in a sample of 107 nearby galaxy clusters using data from the Sloan Digital Sky Survey. Several past studies of individual galaxy clusters have suggested that cluster mergers enhance cluster SF, while others find no such relationship. The SF fraction in multi-component clusters (0.228 0.007) is higher than that in single-component clusters (0.175 0.016) for galaxies with M{sub r}{sup 0.1}multi-component clusters, the fraction of star-forming galaxies increases with clustercentric distance and decreases with local galaxy number density, and multi-component clusters show a higher SF fraction than single-component clusters at almost all clustercentric distances and local densities. Comparing the SF fraction in individual clusters to several statistical measures of substructure, we find weak, but in most cases significant at greater than 2?, correlations between substructure and SF fraction. These results could indicate that cluster mergers may cause weak but significant SF enhancement in clusters, or unrelaxed clusters exhibit slightly stronger SF due to their less evolved states relative to relaxed clusters.

  16. Feasibility of Geophysical Monitoring of Carbon-Sequestrated Deep Saline Aquifers

    SciTech Connect (OSTI)

    Mallick, Subhashis; Alvarado, Vladimir

    2013-09-30

    As carbon dioxide (CO{sub 2}) is sequestered from the bottom of a brine reservoir and allowed to migrate upward, the effects of the relative permeability hysteresis due to capillary trapping and buoyancy driven migration tend to make the reservoir patchy saturated with different fluid phases over time. Seismically, such a patchy saturated reservoir induces an effective anisotropic behavior whose properties are primarily dictated by the nature of the saturation of different fluid phases in the pores and the elastic properties of the rock matrix. By combining reservoir flow simulation and modeling with seismic modeling, it is possible to derive these effective anisotropic properties, which, in turn, could be related to the saturation of CO{sub 2} within the reservoir volume any time during the post-injection scenario. Therefore, if time-lapse seismic data are available and could be inverted for the effective anisotropic properties of the reservoir, they, in combination with reservoir simulation could potentially predict the CO{sub 2} saturation directly from the time-lapse seismic data. It is therefore concluded that the time-lapse seismic data could be used to monitor the carbon sequestrated saline reservoirs. But for its successful implementation, seismic modeling and inversion methods must be integrated with the reservoir simulations. In addition, because CO{sub 2} sequestration induces an effective anisotropy in the sequestered reservoir and anisotropy is best detected using multicomponent seismic data compared to single component (P-wave) data, acquisition, processing, and analysis is multicomponent seismic data is recommended for these time-lapse studies. Finally, a successful implementation of using time-lapse seismic data for monitoring the carbon sequestrated saline reservoirs will require development of a robust methodology for inverting multicomponent seismic data for subsurface anisotropic properties.

  17. New Design Methods And Algorithms For High Energy-Efficient And Low-cost Distillation Processes

    SciTech Connect (OSTI)

    Agrawal, Rakesh

    2013-11-21

    This project sought and successfully answered two big challenges facing the creation of low-energy, cost-effective, zeotropic multi-component distillation processes: first, identification of an efficient search space that includes all the useful distillation configurations and no undesired configurations; second, development of an algorithm to search the space efficiently and generate an array of low-energy options for industrial multi-component mixtures. Such mixtures are found in large-scale chemical and petroleum plants. Commercialization of our results was addressed by building a user interface allowing practical application of our methods for industrial problems by anyone with basic knowledge of distillation for a given problem. We also provided our algorithm to a major U.S. Chemical Company for use by the practitioners. The successful execution of this program has provided methods and algorithms at the disposal of process engineers to readily generate low-energy solutions for a large class of multicomponent distillation problems in a typical chemical and petrochemical plant. In a petrochemical complex, the distillation trains within crude oil processing, hydrotreating units containing alkylation, isomerization, reformer, LPG (liquefied petroleum gas) and NGL (natural gas liquids) processing units can benefit from our results. Effluents from naphtha crackers and ethane-propane crackers typically contain mixtures of methane, ethylene, ethane, propylene, propane, butane and heavier hydrocarbons. We have shown that our systematic search method with a more complete search space, along with the optimization algorithm, has a potential to yield low-energy distillation configurations for all such applications with energy savings up to 50%.

  18. Generic process for preparing a crystalline oxide upon a group IV semiconductor substrate

    DOE Patents [OSTI]

    McKee, Rodney A.; Walker, Frederick J.; Chisholm, Matthew F.

    2000-01-01

    A process for growing a crystalline oxide epitaxially upon the surface of a Group IV semiconductor, as well as a structure constructed by the process, is described. The semiconductor can be germanium or silicon, and the crystalline oxide can generally be represented by the formula (AO).sub.n (A'BO.sub.3).sub.m in which "n" and "m" are non-negative integer repeats of planes of the alkaline earth oxides or the alkaline earth-containing perovskite oxides. With atomic level control of interfacial thermodynamics in a multicomponent semiconductor/oxide system, a highly perfect interface between a semiconductor and a crystalline oxide can be obtained.

  19. Model of evolution of surface grain structure under ion bombardment

    SciTech Connect (OSTI)

    Knyazeva, Anna G.; Kryukova, Olga N.

    2014-11-14

    Diffusion and chemical reactions in multicomponent systems play an important role in numerous technology applications. For example, surface treatment of materials and coatings by particle beam leads to chemical composition and grain structure change. To investigate the thermal-diffusion and chemical processes affecting the evolution of surface structure, the mathematical modeling is efficient addition to experiment. In this paper two-dimensional model is discussed to describe the evolution of titanium nitride coating on the iron substrate under implantation of boron and carbon. The equation for diffusion fluxes and reaction rate are obtained using Gibbs energy expansion into series with respect to concentration and their gradients.

  20. Unsaturated Groundwater and Heat Transport Model.

    Energy Science and Technology Software Center (OSTI)

    2002-05-13

    TMVOC is a simulator for multicomponent, multiphase, nonisothermal flows of water, soil gas, and several volatile organic chemicals (VOCs). It is based on the M2NOTS-code developed by Adeyinka Adenekan as part of his PhD project at UC Berkeley (Adenekan, 1992). TMVOC is written in standard FORTRAN 77 and operates within the framework of TOUGH2, Version 2.0 (T2V2; Pruess et al., 1999). The code consists of two modules (groups of routines) named *t2fm.f* and *emvoc.f* thatmore » must be linked to several standard T2V2 modules.« less

  1. Finite Element Heat & Mass Transfer Code

    Energy Science and Technology Software Center (OSTI)

    1996-10-10

    FEHM is a numerical simulation code for subsurface transport processes. It models 3-D, time-dependent, multiphase, multicomponent, non-isothermal, reactive flow through porous and fractured media. It can accurately represent complex 3-D geologic media and structures and their effects on subsurface flow and transport. Its capabilities include flow of gas, water, and heat; flow of air, water, and heat; multiple chemically reactive and sorbing tracers; finite element/finite volume formulation; coupled stress module; saturated and unsaturated media; andmore » double porosity and double porosity/double permeability capabilities.« less

  2. High resolution x-ray and gamma ray imaging using diffraction lenses with mechanically bent crystals

    DOE Patents [OSTI]

    Smither, Robert K.

    2008-12-23

    A method for high spatial resolution imaging of a plurality of sources of x-ray and gamma-ray radiation is provided. High quality mechanically bent diffracting crystals of 0.1 mm radial width are used for focusing the radiation and directing the radiation to an array of detectors which is used for analyzing their addition to collect data as to the location of the source of radiation. A computer is used for converting the data to an image. The invention also provides for the use of a multi-component high resolution detector array and for narrow source and detector apertures.

  3. An investigation of gas separation membranes for reduction of thermal treatment emissions

    SciTech Connect (OSTI)

    Stull, D.M.; Logsdon, B.W.; Pellegrino, J.J.

    1994-05-16

    Gas permeable membranes were evaluated for possible use as air pollution control devices on a fluidized bed catalytic incineration unit. The unit is a candidate technology for treatment of certain mixed hazardous and radioactive wastes at the Rocky Flats Plant. Cellulose acetate and polyimide membranes were tested to determine the permeance of typical off-gas components such as carbon dioxide, nitrogen, and oxygen. Multi-component permeation studies included gas mixtures containing light hydrocarbons. Experiments were also conducted to discover information about potential membrane degradation in the presence of organic compounds.

  4. Triple-material stress-strain resistivity gage

    DOE Patents [OSTI]

    Stout, R.B.

    1988-05-17

    A triple material piezoresistive gage provides multi-component elastic stress measurements is disclosed. Thin foils of three piezoresistive materials, e.g. ytterbium, manganin, and constantan, are configured in a nested serpentine rectilinear grid or other grid arrangement and embedded in a medium, preferably normal to the direction of shock wave propagation. The output of the gage is a resistivity change history for each material of the gage. Each resistivity change is independent of the others so that three diagonal components of the elastic stress or strain tensor can be calculated from the resistivity measurements. 4 figs.

  5. Numerical simulation of alumina spraying in argon-helium plasma jet

    SciTech Connect (OSTI)

    Chang, C.H.

    1992-01-01

    A new numerical model is described for simulating thermal plasmas containing entrained particles, with emphasis on plasma spraying applications. The plasma is represented as a continuum multicomponent chemically reacting ideal gas, while the particles are tracked as discrete Lagrangian entities coupled to the plasma. Computational results are presented from a transient simulation of alumina spraying in a turbulent argon-helium plasma jet in air environment, including torch geometry, substrate, and multiple species with chemical reactions. Particle-plasma interactions including turbulent dispersion have been modeled in a fully self-consistent manner. Interactions between the plasma and the torch and substrate walls are modeled using wall functions. (15 refs.)

  6. Numerical simulation of alumina spraying in argon-helium plasma jet

    SciTech Connect (OSTI)

    Chang, C.H.

    1992-08-01

    A new numerical model is described for simulating thermal plasmas containing entrained particles, with emphasis on plasma spraying applications. The plasma is represented as a continuum multicomponent chemically reacting ideal gas, while the particles are tracked as discrete Lagrangian entities coupled to the plasma. Computational results are presented from a transient simulation of alumina spraying in a turbulent argon-helium plasma jet in air environment, including torch geometry, substrate, and multiple species with chemical reactions. Particle-plasma interactions including turbulent dispersion have been modeled in a fully self-consistent manner. Interactions between the plasma and the torch and substrate walls are modeled using wall functions. (15 refs.)

  7. DE-FC26-06NT42667 | netl.doe.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    6NT42667 Combining Multicomponent Seismic Attributes, New Rock Physics Models, and In Situ Data to Estimate Gas-Hydrate Concentrations in Deep-Water, Near-Seafloor Strata of the Gulf of Mexico DE-FC26-06NT42667 Last Reviewed 10/16/2009 Project Goal The goal of this research project was 1) to develop a methodology for estimating gas hydrate concentrations in deep-water, near-seafloor strata, 2) to estimate geomechanical properties of near-seafloor strata using seismic velocity data and 3) to show

  8. Triple-material stress-strain resistivity gage

    DOE Patents [OSTI]

    Stout, R.B.

    1987-05-19

    A triple material piezoresistive gage provides multi-component elastic stress or strain measurements. Thin foils of three piezoresistive materials, e.g., ytterbium, manganin, and constantan, are configured in a nested serpentine rectilinear grind or other grind arrangement and embedded in a medium, preferably normal to the direction of shock wave propagation. The output of the gage is a resistivity change history for each material of gage. Each resistivity change is independent of the others so that three diagonal components of the elastic stress or strain tensor can be calculated form the resistivity measurements. 4 figs.

  9. Finite Element Heat & Mass Transfer Code

    Energy Science and Technology Software Center (OSTI)

    1996-10-10

    FEHM is a numerical simulation code for subsurface transport processes. It models 3-D, time-dependent, multiphase, multicomponent, non-isothermal, reactive flow through porous and fractured media. It can accurately represent complex 3-D geologic media and structures and their effects on subsurface flow and transport. Its capabilities include flow of gas, water, and heat; flow of air, water, and heat; multiple chemically reactive and sorbing tracers; finite element/finite volume formulation; coupled stress module; saturated and unsaturated media; andmoredouble porosity and double porosity/double permeability capabilities.less

  10. Controlled VLS Growth of Indium, Gallium and Tin Oxide Nanowiresvia Chemical Vapor Transport

    SciTech Connect (OSTI)

    Johnson, M.C.; Aloni, S.; McCready, D.E.; Bourret-Courchesne, E.D.

    2006-03-13

    We utilized a vapor-liquid-solid growth technique to synthesize indium oxide, gallium oxide, and tin oxide nanowires using chemical vapor transport with gold nanoparticles as the catalyst. Using identical growth parameters we were able to synthesize single crystal nanowires typically 40-100 nm diameter and more than 10-100 microns long. The products were characterized by means of XRD, SEM and HRTEM. All the wires were grown under the same growth conditions with growth rates inversely proportional to the source metal vapor pressure. Initial experiments show that different transparent oxide nanowires can be grown simultaneously on a single substrate with potential application for multi-component gas sensors.

  11. Triple-material stress-strain resistivity gage

    DOE Patents [OSTI]

    Stout, Ray B.

    1988-01-01

    A triple material piezoresistive gage provides multi-component elastic stress or measurements. Thin foils of three piezoresistive materials, e.g. ytterbium, manganin, and constantan, are configured in a nested serpentine rectilinear grid or other grid arrangement and embedded in a medium, preferably normal to the direction of shock wave propagation. The output of the gage is a resistivity change history for each material of the gage. Each resistivity change is independent of the others so that three diagonal components of the elastic stress or strain tensor can be calculated from the resistivity measurements.

  12. Conservation and Renewable Energy Program: Bibliography, 1988 edition

    SciTech Connect (OSTI)

    Vaughan, K.H.

    1988-04-01

    The 831 references covering the period 1980 through Feb. 1988, are arranged under the following: analysis and evaluation, building equipment, building thermal envelope systems and materials, community systems and cogeneration, residential conservation service, retrofit, advanced heat engine ceramics, alternative fuels, microemulsion fuels, industrial chemical heat pumps, materials for waste heat utilization, energy conversion and utilization materials, tribology, emergency energy conservation,inventions, electric energy systems, thermal storage, biofuels production, biotechnology, solar technology, geothermal, and continuous chromatography in multicomponent separations. An author index is included.

  13. Restoring The Azimuthal Symmetry Of Charged Particle Lateral Density In The Range Of KASCADE-Grande

    SciTech Connect (OSTI)

    Sima, O.; Rebel, H.; Apel, W. D.; Bekk, K.; Bozdog, H.; Daumiller, K.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Gils, H. J.; Haungs, A.; Heck, D.; Huege, T.; Isar, P. G.; Klages, H. O.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Nehls, S.

    2010-11-24

    KASCADE-Grande, an extension of the former KASCADE experiment, is a multi-component Extensive Air Shower (EAS) experiment located in Karlsruhe Institute of Technology (Campus North), Germany. An important observable for analyzing the EAS is the lateral density of charged particles in the intrinsic shower plane. This observable is deduced from the basic information provided by the Grande scintillators - the energy deposit - first in the observation plane, by using a Lateral Energy Correction Function (LECF), then in the intrinsic shower plane, by applying an adequate mapping procedure. In both steps azimuthal.

  14. Chemical structure of vanadium-based contact formation on n-AlN

    SciTech Connect (OSTI)

    Pookpanratana, S.; France, R.; Blum, M.; Bell, A.; Bar, M.; Weinhardt, L.; Zhang, Y.; Hofmann, T.; Fuchs, O.; Yang, W.; Denlinger, J. D.; Mulcahy, S.; Moustakas, T. D.; Heske, Clemens

    2010-05-17

    We have investigated the chemical interaction between a Au/V/Al/V layer structure and n-type AlN epilayers using soft x-ray photoemission, x-ray emission spectroscopy, and atomic force microscopy. To understand the complex processes involved in this multicomponent system, we have studied the interface before and after a rapid thermal annealing step. We find the formation of a number of chemical phases at the interface, including VN, metallic vanadium, aluminum oxide, and metallic gold. An interaction mechanism for metal contact formation on the entire n-(Al,Ga)N system is proposed.

  15. Presentations

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Advanced Light Source (ALS) Author(s): Michael Banda, LBNL | Download File: BandaFinal.pdf | pdf | 1.9 MB Advanced Modeling for Next-Generation BES Accelerators Author(s): Robert Ryne, LBNL | Download File: RyneRevised.pdf | pdf | 5.6 MB Chemical reactivity, solvation and multicomponent heterogeneous processes in aqueous environments Author(s): Sotiris Xantheas, PNNL | Download File: SotirisXantheasRevised.pdf | pdf | 29 MB Computational Design of Novel Energy Materials Author(s): Yun Liu, MIT

  16. Combined in-situ dilatometer and contact angle studies of interfacial reaction kinetics in brazing.

    SciTech Connect (OSTI)

    Dave, V. R.; Javernick, D. A.; Thoma, D. J.; Cola, M. J.; Hollis, K. J.; Smith, F. M.; Dauelsberg, L. B.

    2001-01-01

    Multi-component dissimilar material braze joints as shown in Figure 1 consisting of dissimilar base materials, filler materials and wetting agents are of tantamount importance in a wide variely of applications. This work combines dilatometry and contact angle measurements to characterize in-situ the multiple interfacial reaction pathways that occur in such systems. Whereas both of these methods are commonly used tools in metallurgical investigation, their combined use within the context of brazing studies is new and offers considerable additional insight. Applications are discussed to joints made between Beryllium and Monel with TiH{sub 2} as the wetting agent and Cu-28%Ag as the filler material.

  17. Local electronic effects and irradiation resistance in high-entropy alloys

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Egami, Takeshi; Stocks, George Malcolm; Nicholson, Don; Khorgolkhuu, Od; Ojha, Madhusudan

    2015-01-01

    High-entropy alloys are multicomponent solid solutions in which various elements with different chemistries and sizes occupy the same crystallographic lattice sites. Thus, none of the atoms perfectly fit the lattice site, giving rise to considerable local lattice distortions and atomic-level stresses. These characteristics can be beneficial for performance under both radiation and in a high-temperature environment, making them attractive candidates as nuclear materials. We discuss electronic origin of the atomic-level stresses based upon first-principles calculations using a density functional theory approach.

  18. Scattering of radiation in collisionless dusty plasmas

    SciTech Connect (OSTI)

    Tolias, P.; Ratynskaia, S.

    2013-04-15

    Scattering of electromagnetic waves in collisionless dusty plasmas is studied in the framework of a multi-component kinetic model. The investigation focuses on the spectral distribution of the scattered radiation. Pronounced dust signatures are identified in the coherent spectrum due to scattering from the shielding cloud around the dust grains, dust acoustic waves, and dust-ion acoustic waves. The magnitude and shape of the scattered signal near these spectral regions are determined with the aid of analytical expressions and its dependence on the dust parameters is investigated. The use of radiation scattering as a potential diagnostic tool for dust detection is discussed.

  19. Optimal design of distributed wastewater treatment networks

    SciTech Connect (OSTI)

    Galan, B.; Grossmann, I.E.

    1998-10-01

    This paper deals with the optimum design of a distributed wastewater network where multicomponent streams are considered that are to be processed by units for reducing the concentration of several contaminants. The proposed model gives rise to a nonconvex nonlinear problem which often exhibits local minima and causes convergence difficulties. A search procedure is proposed in this paper that is based on the successive solution of a relaxed linear model and the original nonconvex nonlinear problem. Several examples are presented to illustrate that the proposed method often yields global or near global optimum solutions. The model is also extended for selecting different treatment technologies and for handling membrane separation modules.

  20. Interface conditions of two-shot molded parts

    SciTech Connect (OSTI)

    Kisslinger, Thomas; Bruckmoser, Katharina Resch, Katharina; Lucyshyn, Thomas E-mail: guenter.langecker@unileoben.ac.at; Langecker, Guenter Ruediger E-mail: guenter.langecker@unileoben.ac.at; Holzer, Clemens

    2014-05-15

    The focus of this work is on interfaces of two-shot molded parts. It is well known that e.g. material combination, process parameters and contact area structures show significant effects on the bond strength of multi-component injection molded parts. To get information about the bond strength at various process parameter settings and material combinations a test mold with core back technology was used to produce two-component injection molded tensile test specimens. At the core back process the different materials are injected consecutively, so each component runs through the whole injection molding cycle (two-shot process). Due to this consecutive injection molding processes, a cold interface is generated. This is defined as overmolding of a second melt to a solidified polymer preform. Strong interest lies in the way the interface conditions change during the adhesion formation between the individual components. Hence the interface conditions were investigated by computed tomography and Raman spectroscopy. By analyzing these conditions the understanding of the adhesion development during the multi-component injection molding was improved.

  1. Nano-sized precipitate stability and its controlling factors in a NiAl-strengthened ferritic alloy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sun, Zhiqian; Song, Gian; Ilavsky, Jan; Ghosh, Gautam; Liaw, Peter K.

    2015-11-05

    Coherent B2-ordered NiAl-type precipitates have been used to reinforce solid-solution bodycentered- cubic iron for high-temperature application in fossil-energy power plants. In this study, the stability of nano-sized precipitates in a NiAl-strengthened ferritic alloy was investigated at 700 - 950°C using ultra-small angle X-ray scattering and electron microscopies. Here we show that the coarsening kinetics of NiAl-type precipitates is in excellent agreement with the ripening model in multicomponent alloys. We further demonstrate that the interfacial energy between the matrix and NiAl-type precipitates is strongly dependent to differences in the matrix/precipitate compositions. The results profile the ripening process in multicomponent alloys bymore » illustrating controlling factors (i.e., interfacial energy, diffusivities, and element partitioning). As a result, the study provides guidelines to design and develop high-temperature alloys with stable microstructures for long-term service.« less

  2. Direct Sampling and Analysis from Solid Phase Extraction Cards using an Automated Liquid Extraction Surface Analysis Nanoelectrospray Mass Spectrometry System

    SciTech Connect (OSTI)

    Walworth, Matthew J; ElNaggar, Mariam S; Stankovich, Joseph J; WitkowskiII, Charles E.; Norris, Jeremy L; Van Berkel, Gary J

    2011-01-01

    Direct liquid extraction based surface sampling, a technique previously demonstrated with continuous flow and autonomous pipette liquid microjunction surface sampling probes, has recently been implemented as the Liquid Extraction Surface Analysis (LESA) mode on the commercially available Advion NanoMate chip-based infusion nanoelectrospray ionization system. In the present paper, the LESA mode was applied to the analysis of 96-well format custom solid phase extraction (SPE) cards, with each well consisting of either a 1 or 2 mm diameter monolithic hydrophobic stationary phase. These substrate wells were conditioned, loaded with either single or multi-component aqueous mixtures, and read out using the LESA mode of a TriVersa NanoMate or a Nanomate 100 coupled to an ABI/Sciex 4000QTRAPTM hybrid triple quadrupole/linear ion trap mass spectrometer and a Thermo LTQ XL linear ion trap mass spectrometer. Extraction conditions, including extraction/nanoESI solvent composition, volume, and dwell times, were optimized in the analysis of targeted compounds. Limit of detection and quantitation as well as analysis reproducibility figures of merit were measured. Calibration data was obtained for propranolol using a deuterated internal standard which demonstrated linearity and reproducibility. A 10x increase in signal and cleanup of micromolar Angiotensin II from a concentrated salt solution was demonstrated. Additionally, a multicomponent herbicide mixture at ppb concentration levels was analyzed using MS3 spectra for compound identification in the presence of isobaric interferences.

  3. An analytic expression for the sheath criterion in magnetized plasmas with multi-charged ion species

    SciTech Connect (OSTI)

    Hatami, M. M.

    2015-04-15

    The generalized Bohm criterion in magnetized multi-component plasmas consisting of multi-charged positive and negative ion species and electrons is analytically investigated by using the hydrodynamic model. It is assumed that the electrons and negative ion density distributions are the Boltzmann distribution with different temperatures and the positive ions enter into the sheath region obliquely. Our results show that the positive and negative ion temperatures, the orientation of the applied magnetic field and the charge number of positive and negative ions strongly affect the Bohm criterion in these multi-component plasmas. To determine the validity of our derived generalized Bohm criterion, it reduced to some familiar physical condition and it is shown that monotonically reduction of the positive ion density distribution leading to the sheath formation occurs only when entrance velocity of ion into the sheath satisfies the obtained Bohm criterion. Also, as a practical application of the obtained Bohm criterion, effects of the ionic temperature and concentration as well as magnetic field on the behavior of the charged particle density distributions and so the sheath thickness of a magnetized plasma consisting of electrons and singly charged positive and negative ion species are studied numerically.

  4. MP Salsa: a finite element computer program for reacting flow problems. Part 1--theoretical development

    SciTech Connect (OSTI)

    Shadid, J.N.; Moffat, H.K.; Hutchinson, S.A.; Hennigan, G.L.; Devine, K.D.; Salinger, A.G.

    1996-05-01

    The theoretical background for the finite element computer program, MPSalsa, is presented in detail. MPSalsa is designed to solve laminar, low Mach number, two- or three-dimensional incompressible and variable density reacting fluid flows on massively parallel computers, using a Petrov-Galerkin finite element formulation. The code has the capability to solve coupled fluid flow, heat transport, multicomponent species transport, and finite-rate chemical reactions, and to solver coupled multiple Poisson or advection-diffusion- reaction equations. The program employs the CHEMKIN library to provide a rigorous treatment of multicomponent ideal gas kinetics and transport. Chemical reactions occurring in the gas phase and on surfaces are treated by calls to CHEMKIN and SURFACE CHEMKIN, respectively. The code employs unstructured meshes, using the EXODUS II finite element data base suite of programs for its input and output files. MPSalsa solves both transient and steady flows by using fully implicit time integration, an inexact Newton method and iterative solvers based on preconditioned Krylov methods as implemented in the Aztec solver library.

  5. IUPAC-NIST Solubility Data Series. 100. Rare Earth Metal Fluorides in Water and Aqueous Systems. Part 3. Heavy Lanthanides (GdLu)

    SciTech Connect (OSTI)

    Mioduski, Tomasz; Gumi?ski, Cezary; Zeng, Dewen

    2015-06-15

    This is the third part of the volume devoted to solubility data for the rare earth metal (REM) fluorides in water and in aqueous ternary and multicomponent systems. It covers experimental results of trivalent fluorides of Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu (so-called heavy lanthanides), since no quantitative data on solubilities of TbF{sub 4} and YbF{sub 2} (the most stable compounds at these valencies) are available. The related literature has been covered through the end of 2014. Compilations of all available papers with the solubility data are introduced for each REM fluoride with a corresponding critical evaluation. Every such assessment contains a collection of all solubility results in aqueous solution, a selection of suggested solubility data, a solubility equation, and a brief discussion of the multicomponent systems. Only simple fluorides (no complexes or double salts) are treated as the input substances in this report. General features of the systems, such as nature of the equilibrium solid phases, solubility as a function of temperature, influence of ionic strength, solution pH, mixed solvent medium on the solubility, quality of the solubility results, and the solubility as a function of REM atomic number, have already been presented in Part 1 of the volume.

  6. Nano-sized precipitate stability and its controlling factors in a NiAl-strengthened ferritic alloy

    SciTech Connect (OSTI)

    Sun, Zhiqian; Song, Gian; Ilavsky, Jan; Ghosh, Gautam; Liaw, Peter K.

    2015-11-05

    Coherent B2-ordered NiAl-type precipitates have been used to reinforce solid-solution bodycentered- cubic iron for high-temperature application in fossil-energy power plants. In this study, the stability of nano-sized precipitates in a NiAl-strengthened ferritic alloy was investigated at 700 - 950°C using ultra-small angle X-ray scattering and electron microscopies. Here we show that the coarsening kinetics of NiAl-type precipitates is in excellent agreement with the ripening model in multicomponent alloys. We further demonstrate that the interfacial energy between the matrix and NiAl-type precipitates is strongly dependent to differences in the matrix/precipitate compositions. The results profile the ripening process in multicomponent alloys by illustrating controlling factors (i.e., interfacial energy, diffusivities, and element partitioning). As a result, the study provides guidelines to design and develop high-temperature alloys with stable microstructures for long-term service.

  7. Natural fracture characterization using passive seismic illumination

    SciTech Connect (OSTI)

    Nihei, K.T.

    2003-01-08

    The presence of natural fractures in reservoir rock can significantly enhance gas production, especially in tight gas formations. Any general knowledge of the existence, location, orientation, spatial density, and connectivity of natural fractures, as well as general reservoir structure, that can be obtained prior to active seismic acquisition and drilling can be exploited to identify key areas for subsequent higher resolution active seismic imaging. Current practices for estimating fracture properties before the acquisition of surface seismic data are usually based on the assumed geology and tectonics of the region, and empirical or fracture mechanics-based relationships between stratigraphic curvature and fracturing. The objective of this research is to investigate the potential of multicomponent surface sensor arrays, and passive seismic sources in the form of local earthquakes to identify and characterize potential fractured gas reservoirs located near seismically active regions. To assess the feasibility of passive seismic fracture detection and characterization, we have developed numerical codes for modeling elastic wave propagation in reservoir structures containing multiple, finite-length fractures. This article describes our efforts to determine the conditions for favorable excitation of fracture converted waves, and to develop an imaging method that can be used to locate and characterize fractures using multicomponent, passive seismic data recorded on a surface array.

  8. Intercalation compounds and electrodes for batteries

    DOE Patents [OSTI]

    Chiang, Yet-Ming; Sadoway, Donald R.; Jang, Young-Il; Huang, Biyan

    2004-09-07

    This invention concerns intercalation compounds and in particular lithium intercalation compounds which have improved properties for use in batteries. Compositions of the invention include particulate metal oxide material having particles of multicomponent metal oxide, each including an oxide core of at least first and second metals in a first ratio, and each including a surface coating of metal oxide or hydroxide that does not include the first and second metals in the first ratio formed by segregation of at least one of the first and second metals from the core. The core may preferably comprise Li.sub.x M.sub.y N.sub.z O.sub.2 wherein M and N are metal atom or main group elements, x, y and z are numbers from about 0 to about 1 and y and z are such that a formal charge on M.sub.y N.sub.z portion of the compound is (4-x), and having a charging voltage of at least about 2.5V. The invention may also be characterized as a multicomponent oxide microstructure usable as a lithium intercalation material including a multiphase oxide core and a surface layer of one material, which is a component of the multiphase oxide core, that protects the underlying intercalation material from chemical dissolution or reaction. In a particular preferred example the multicomponent oxide may be an aluminum-doped lithium manganese oxide composition. Such aluminum-doped lithium manganese oxide compositions, having an orthorhombic structure, also form a part of the invention. In addition, the invention includes articles, particularly electrodes, for batteries formed from the compositions of the invention, and batteries including such electrodes. The invention further relates to a composite intercalation material comprising at least two compounds in which at least one compound has an orthorhombic structure Li.sub.x Al.sub.y Mn.sub.1-y O.sub.2, where y is nonzero, or a mixture of orthorhombic and monoclinic Li.sub.x Al.sub.y Mn.sub.1-y O.sub.2.

  9. Modeling of gun barrel surface erosion: Historic perspective

    SciTech Connect (OSTI)

    Buckingham, A.C.

    1996-08-01

    Results and interpretations of numerical simulations of some dominant processes influencing gun barrel propellant combustion and flow-induced erosion are presented. Results include modeled influences of erosion reduction techniques such as solid additives, vapor phase chemical modifications, and alteration of surface solid composition through use of thin coatings. Precedents and historical perspective are provided with predictions from traditional interior ballistics compared to computer simulations. Accelerating reactive combustion flow, multiphase and multicomponent transport, flow-to-surface thermal/momentum/phase change/gas-surface chemical exchanges, surface and micro-depth subsurface heating/stress/composition evolution and their roles in inducing surface cracking, spall, ablation, melting, and vaporization are considered. Recognition is given to cyclic effects of previous firing history on material preconditioning. Current perspective and outlook for future are based on results of a US Army-LLNL erosion research program covering 7 y in late 1970s. This is supplemented by more recent research on hypervelocity electromagnetic projectile launchers.

  10. Handbook of gas hydrate properties and occurrence

    SciTech Connect (OSTI)

    Kuustraa, V.A.; Hammershaimb, E.C.

    1983-12-01

    This handbook provides data on the resource potential of naturally occurring hydrates, the properties that are needed to evaluate their recovery, and their production potential. The first two chapters give data on the naturally occurring hydrate potential by reviewing published resource estimates and the known and inferred occurrences. The third and fourth chapters review the physical and thermodynamic properties of hydrates, respectively. The thermodynamic properties of hydrates that are discussed include dissociation energies and a simplified method to calculate them; phase diagrams for simple and multi-component gases; the thermal conductivity; and the kinetics of hydrate dissociation. The final chapter evaluates the net energy balance of recovering hydrates and shows that a substantial positive energy balance can theoretically be achieved. The Appendices of the Handbook summarize physical and thermodynamic properties of gases, liquids and solids that can be used in designing and evaluating recovery processes of hydrates. 158 references, 67 figures, 47 tables.

  11. Production of Synroc ceramics from titanate gel microspheres

    SciTech Connect (OSTI)

    Sizgek, E.; Bartlett, J.R.; Woolfrey, J.L.; Vance, E.R.

    1994-12-31

    Synroc is a multi-component titanate ceramic, designed to immobilise High Level Waste (HLW) from nuclear fuel reprocessing plants. Synroc precursor powders have been previously produced by various methods, such as oxide and alkoxide-hydrolysis routes. However, various technological aspects of HLW processing make the use of free-flowing, dust-free, highly sinterable precursor powders desirable. Such powders have been produced by spray-drying colloidal precursors, yielding microspherical particles with controlled porosity. These particles were readily impregnated with 20 wt% simulated high-level nuclear waste solutions, calcined at 1023 K and subsequently hot-pressed to produce dense Synroc monoliths. This paper discusses the preparation and fabrication of Synroc monoliths from the microspheres and their physical properties. The resulting microstructures and leaching characteristics of the Synroc monoliths are also presented.

  12. Topology-generating interfacial pattern formation during liquid metal dealloying

    SciTech Connect (OSTI)

    Geslin, Pierre -Antoine; McCue, Ian; Gaskey, Bernard; Erlebacher, Jonah; Karma, Alain

    2015-11-19

    Liquid metal dealloying has emerged as a novel technique to produce topologically complex nanoporous and nanocomposite structures with ultra-high interfacial area and other unique properties relevant for diverse material applications. This process is empirically known to require the selective dissolution of one element of a multicomponent solid alloy into a liquid metal to obtain desirable structures. However, how structures form is not known. Here we demonstrate, using mesoscale phase-field modelling and experiments, that nano/microstructural pattern formation during dealloying results from the interplay of (i) interfacial spinodal decomposition, forming compositional domain structures enriched in the immiscible element, and (ii) diffusion-coupled growth of the enriched solid phase and the liquid phase into the alloy. We highlight how those two basic mechanisms interact to yield a rich variety of topologically disconnected and connected structures. Furthermore, we deduce scaling laws governing microstructural length scales and dealloying kinetics.

  13. Thermodynamic assessment of the U-La-O system

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    McMurray, Jake W; Shin, Dongwon; Besmann, Theodore M

    2015-01-01

    The CALPHAD methodology was used to develop a thermodynamic assessment of the U-La-O system. The solid solution and liquid phases are described with the compound energy formalism and the partially ionic two-sublattice liquid model respectively. A density functional theory (DFT) calculation for the lattice stability of the fictive lanthanum oxide fluorite structure compound is used to determine the Gibbs energies for the La containing end-members in the CEF model for U1-yLayO2 x. Experimental thermodynamic and phase equilibria data were then used in optimizations to develop representations of the phases in the system that can be extended to include other actinidemore » and fission products to develop multi-component models. The models that comprise this assessment very well reproduce experimentally determined oxygen potentials and the observed phase relations for the U-La-O system.« less

  14. Coincidence of collective relaxation anomaly and specific heat peak in a bulk metallic glass-forming liquid

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jaiswal, Abhishek; Podlesynak, Andrey; Ehlers, Georg; Mills, Rebecca; O'Keeffe, Stephanie; Stevick, Joseph; Kempton, James; Jelbert, Glenton; Dmowski, Wojciech; Lokshin, Konstantin; et al

    2015-01-01

    The study of multicomponent metallic liquids' relaxational behavior is still the key to understanding and improving the glass-forming abilities of bulk metallic glasses. Here, we report measurements of the collective relaxation times in a melted bulk metallic glass (LM601Zr51Cu36Ni4Al9) in the kinetic regime (Q: 1.5–4.0Å–1) using quasielastic neutron scattering. The results reveal an unusual slope change in the Angell plots of this metallic liquid's collective relaxation time around 950°C, beyond the material's melting point. Measurement of specific heat capacity also reveals a peak around the same temperature. Adams-Gibbs theory is used to rationalize the coincidence, which motivates more careful experimentalmore » and computational studies of the metallic liquids in the future.« less

  15. Topology-generating interfacial pattern formation during liquid metal dealloying

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Geslin, Pierre -Antoine; McCue, Ian; Gaskey, Bernard; Erlebacher, Jonah; Karma, Alain

    2015-11-19

    Liquid metal dealloying has emerged as a novel technique to produce topologically complex nanoporous and nanocomposite structures with ultra-high interfacial area and other unique properties relevant for diverse material applications. This process is empirically known to require the selective dissolution of one element of a multicomponent solid alloy into a liquid metal to obtain desirable structures. However, how structures form is not known. Here we demonstrate, using mesoscale phase-field modelling and experiments, that nano/microstructural pattern formation during dealloying results from the interplay of (i) interfacial spinodal decomposition, forming compositional domain structures enriched in the immiscible element, and (ii) diffusion-coupled growthmore » of the enriched solid phase and the liquid phase into the alloy. We highlight how those two basic mechanisms interact to yield a rich variety of topologically disconnected and connected structures. Furthermore, we deduce scaling laws governing microstructural length scales and dealloying kinetics.« less

  16. Method of forming biaxially textured alloy substrates and devices thereon

    DOE Patents [OSTI]

    Goyal, Amit (Knoxville, TN); Specht, Eliot D. (Knoxville, TN); Kroeger, Donald M. (Knoxville, TN); Paranthaman, Mariappan (Knoxville, TN)

    1999-01-01

    Specific alloys, in particular Ni-based alloys, that can be biaxially textured, with a well-developed, single component texture are disclosed. These alloys have a significantly reduced Curie point, which is very desirable from the point of view of superconductivity applications. The biaxially textured alloy substrates also possess greatly enhanced mechanical properties (yield strength, ultimate tensile strength) which are essential for most applications, in particular, superconductors. A method is disclosed for producing complex multicomponent alloys which have the ideal physical properties for specific applications, such as lattice parameter, degree of magnetism and mechanical strength, and which cannot be fabricated in textured form. In addition, a method for making ultra thin biaxially textured substrates with complex compositions is disclosed.

  17. Processes for fabricating composite reinforced material

    DOE Patents [OSTI]

    Seals, Roland D.; Ripley, Edward B.; Ludtka, Gerard M.

    2015-11-24

    A family of materials wherein nanostructures and/or nanotubes are incorporated into a multi-component material arrangement, such as a metallic or ceramic alloy or composite/aggregate, producing a new material or metallic/ceramic alloy. The new material has significantly increased strength, up to several thousands of times normal and perhaps substantially more, as well as significantly decreased weight. The new materials may be manufactured into a component where the nanostructure or nanostructure reinforcement is incorporated into the bulk and/or matrix material, or as a coating where the nanostructure or nanostructure reinforcement is incorporated into the coating or surface of a "normal" substrate material. The nanostructures are incorporated into the material structure either randomly or aligned, within grains, or along or across grain boundaries.

  18. Nanostructured composite reinforced material

    DOE Patents [OSTI]

    Seals, Roland D.; Ripley, Edward B.; Ludtka, Gerard M.

    2012-07-31

    A family of materials wherein nanostructures and/or nanotubes are incorporated into a multi-component material arrangement, such as a metallic or ceramic alloy or composite/aggregate, producing a new material or metallic/ceramic alloy. The new material has significantly increased strength, up to several thousands of times normal and perhaps substantially more, as well as significantly decreased weight. The new materials may be manufactured into a component where the nanostructure or nanostructure reinforcement is incorporated into the bulk and/or matrix material, or as a coating where the nanostructure or nanostructure reinforcement is incorporated into the coating or surface of a "normal" substrate material. The nanostructures are incorporated into the material structure either randomly or aligned, within grains, or along or across grain boundaries.

  19. Astrophysics Simulations from the ASC/Alliances Center for Astrophysical Thermonuclear Flashes

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    The "Flash Center" works to solve the long-standing problem of thermonuclear flashes on the surfaces of compact stars such as neutron stars and white dwarfs, and in the interior of white dwarfs (i.e., Type I supernovae). The physical conditions, and many of the physical phenomena, are similar to those confronted by the Department of Energy Stockpile Stewardship program. The (fully ionized) plasmas are at very high temperatures and densities; and the physical problems of nuclear ignition, deflagration or detonation, turbulent mixing, and interface dynamics for complex multicomponent fluids are common to the weapons program. Because virtually every aspect of this problem represents a computational Grand Challenge, large-scale numerical simulations are at the heart of its resolution (Taken from Executive Summary page). More than 35 simulations and computer animations developed through research at the "Flash Center" are available here. Each .avi or .mov file also references the related research paper or presentation and provides a link.

  20. The positive ion temperature effect in magnetized electronegative plasma sheath with two species of positive ions

    SciTech Connect (OSTI)

    Shaw, A. K. [Centre of Plasma Physics, Institute for Plasma Research, Sonapur-782 402, Guwahati, Assam (India); Institute for Plasma Research, Bhat, Gandhinagar-382 428, Gujarat (India); Kar, S. [Institute for Plasma Research, Bhat, Gandhinagar-382 428, Gujarat (India); Goswami, K. S. [Centre of Plasma Physics, Institute for Plasma Research, Sonapur-782 402, Guwahati, Assam (India)

    2012-10-15

    The properties of a magnetized multi-component (two species of positive ions, negative ions and electrons) plasma sheath with finite positive ion temperature are studied. By using three fluid hydrodynamic model and some dimensionless variables, the ion (both lighter and heavier positive ions, and negative ions) densities, the ion (only for positive ions) velocities, and electric potential inside the sheath are investigated. In addition, the absence and presence of magnetic field and the orientation of magnetic field are considered. It is noticed that, with increase of positive ion temperature, the lighter positive ion density peaks increase only at the sheath edge and shift towards the sheath edge for both absence and presence of magnetic field. For heavier positive ions, in the absence of magnetic field, the density peaks increase at the sheath edge. But in the presence of magnetic field, the density fluctuations increase at the sheath edge. For both the cases, the density peaks shift towards the sheath edge.

  1. Catalytic oxidation of hydrocarbons and alcohols by carbon dioxide on oxide catalysts

    SciTech Connect (OSTI)

    Krylov, O.V. . N.N. Semenov Inst. of Chemical Physics); Mamedov, A.Kh.; Mirzabekova, S.R. . Yu.G. Mamedaliev Inst. of Petrochemical Processes)

    1995-02-01

    The great interest displayed lately in heterogeneous catalytic reactions of carbon dioxide is caused by two reasons: (1) the necessity to fight the greenhouse effect and (2) the exhaust of carbon raw material sources. Reactions of oxidative transformation of organic compounds of different classes (alkanes, alkenes, and alcohols) with a nontraditional oxidant, carbon dioxide, were studied on oxide catalysts Fe-O, Cr-O, Mn-O and on multicomponent systems based on manganese oxide. The supported manganese oxide catalysts are active, selective, and stable in conversion of the CH[sub 4] + CO[sub 2] mixture into synthesis gas and in oxidative dehydrogenation of C[sub 2] [minus] C[sub 7] hydrocarbons and the lower alcohols. Unlike metal catalysts manganese oxide based catalysts do not form a carbon layer during the reaction.

  2. Improved recovery demonstration for Williston basin carbonates. Annual report, June 10, 1994--June 9, 1995

    SciTech Connect (OSTI)

    Sippel, M.; Zinke, S.; Magruder, G.; Eby, D.

    1995-09-01

    The purpose of this project is to demonstrate targeted infill and extension drilling opportunities, better determinations of oil-in-place, methods for improved completion efficiency and the suitability of waterflooding in Red River and Ratcliffe shallow-shelf carbonate reservoirs in the Williston Basin, Montana, North Dakota and South Dakota. Improved reservoir characterization utilizing three-dimensional and multi-component seismic are being investigated for identification of structural and stratigraphic reservoir compartments. These seismic characterization tools are integrated with geological and engineering studies. Improved completion efficiency is being tested with extended-reach jetting lance and other ultra-short-radius lateral technologies. Improved completion efficiency, additional wells at closer spacing and better estimates of oil in place will result in additional oil recovery by primary and enhanced recovery processes.

  3. Structural and optical properties of cobalt slanted nanopillars conformally coated with few-layer graphene

    SciTech Connect (OSTI)

    Wilson, Peter M.; Lipatov, Alexey; Schmidt, Daniel; Schubert, Eva; Schubert, Mathias; Hofmann, Tino E-mail: thofmann@engr.unl.edu; Sinitskii, Alexander E-mail: thofmann@engr.unl.edu

    2015-06-08

    Optical characterization of anisotropic multicomponent nanostructures is generally not a trivial task, since the relation between a material's structural properties and its permittivity tensor is nonlinear. In this regard, an array of slanted cobalt nanopillars that are conformally coated with few-layer graphene is a particularly challenging object for optical characterization, as it has a complex anisotropic geometry and comprises several materials with different topologies and filling fractions. Normally, a detailed characterization of such complex nanostructures would require a combination of several microscopic and spectroscopic techniques. In this letter, we demonstrate that the important structural parameters of these graphene-coated sculptured thin films can be determined using a fast and simple generalized spectroscopic ellipsometry test combined with an anisotropic Bruggeman effective medium approximation. The graphene coverage as well as structural parameters of nanostructured thin films agree excellently with electron microscopy and Raman spectroscopy observations. The demonstrated optical approach may also be applied to the characterization of other nanostructured materials.

  4. Sorption Modeling and Verification for Off-Gas Treatment

    SciTech Connect (OSTI)

    Tavlarides, Lawrence L.; Lin, Ronghong; Nan, Yue; Yiacoumi, Sotira; Tsouris, Costas; Ladshaw, Austin; Sharma, Ketki; Gabitto, Jorge; DePaoli, David

    2015-04-29

    The project has made progress toward developing a comprehensive modeling capability for the capture of target species in off gas evolved during the reprocessing of nuclear fuel. The effort has integrated experimentation, model development, and computer code development for adsorption and absorption processes. For adsorption, a modeling library has been initiated to include (a) equilibrium models for uptake of off-gas components by adsorbents, (b) mass transfer models to describe mass transfer to a particle, diffusion through the pores of the particle and adsorption on the active sites of the particle, and (c) interconnection of these models to fixed bed adsorption modeling which includes advection through the bed. For single-component equilibria, a Generalized Statistical Thermodynamic Adsorption (GSTA) code was developed to represent experimental data from a broad range of isotherm types; this is equivalent to a Langmuir isotherm in the two-parameter case, and was demonstrated for Kr on INL-engineered sorbent HZ PAN, water sorption on molecular sieve A sorbent material (MS3A), and Kr and Xe capture on metal-organic framework (MOF) materials. The GSTA isotherm was extended to multicomponent systems through application of a modified spreading pressure surface activity model and generalized predictive adsorbed solution theory; the result is the capability to estimate multicomponent adsorption equilibria from single-component isotherms. This advance, which enhances the capability to simulate systems related to off-gas treatment, has been demonstrated for a range of real-gas systems in the literature and is ready for testing with data currently being collected for multicomponent systems of interest, including iodine and water on MS3A. A diffusion kinetic model for sorbent pellets involving pore and surface diffusion as well as external mass transfer has been established, and a methodology was developed for determining unknown diffusivity parameters from transient uptake data. Two parallel approaches have been explored for integrating the kernels described above into a mass-transport model for adsorption in fixed beds. In one, the GSTA isotherm kernel has been incorporated into the MOOSE framework; in the other approach, a focused finite-difference framework and PDE kernels have been developed. Issues, including oscillatory behavior in MOOSE solutions to advection-diffusion problems, and opportunities have been identified for each approach, and a path forward has been identified toward developing a stronger modeling platform. Experimental systems were established for collection of microscopic kinetics and equilibria data for single and multicomponent uptake of gaseous species on solid sorbents. The systems, which can operate at ambient temperature to 250°C and dew points from -69 to 17°C, are useful for collecting data needed for modeling performance of sorbents of interest. Experiments were conducted to determine applicable models and parameters for isotherms and mass transfer for water and/or iodine adsorption on MS3A. Validation experiments were also conducted for water adsorption on fixed beds of MS3A. For absorption, work involved modeling with supportive experimentation. A dynamic model was developed to simulate CO2 absorption with chemical reaction using high alkaline content water solutions. A computer code was developed to implement the model based upon transient mass and energy balances. Experiments were conducted in a laboratory-scale column to determine model parameters. The influence of geometric parameters and operating variables on CO2 absorption was studied over a wide range of conditions. This project has resulted in 7 publications, with 3 manuscripts in preparation. Also, 15 presentations were given at national meetings of ANS and AIChE and at Material Recovery and Waste Forms Campaign Working Group meetings.

  5. Detailed Kinetic Modeling of Gasoline Surrogate Mixtures

    SciTech Connect (OSTI)

    Mehl, M; Curran, H J; Pitz, W J; Westbrook, C K

    2009-03-09

    Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. In this work, a recently revised version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multi-component gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines. Simulation results are discussed focusing attention on the mixing effects of the fuel components.

  6. Kinetic Modeling of Gasoline Surrogate Components and Mixtures under Engine Conditions

    SciTech Connect (OSTI)

    Mehl, M; Pitz, W J; Westbrook, C K; Curran, H J

    2010-01-11

    Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. In this work, an improved version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multicomponent gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines (3-50 atm, 650-1200K, stoichiometric fuel/air mixtures). Simulation results are discussed focusing attention on the mixing effects of the fuel components.

  7. Chemical kinetic modeling of component mixtures relevant to gasoline

    SciTech Connect (OSTI)

    Mehl, M; Curran, H J; Pitz, W J; Westbrook, C K

    2009-02-13

    Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. In this work, a recently revised version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multi-component gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines. Simulation results are discussed focusing attention on the mixing effects of the fuel components.

  8. Method of forming biaxially textured alloy substrates and devices thereon

    DOE Patents [OSTI]

    Goyal, Amit; Specht, Eliot D.; Kroeger, Donald M.; Paranthaman, Mariappan

    2000-01-01

    Specific alloys, in particular Ni-based alloys, that can be biaxially textured, with a well-developed, single component texture are disclosed. These alloys have a significantly reduced Curie point, which is very desirable from the point of view of superconductivity applications. The biaxially textured alloy substrates also possess greatly enhanced mechanical properties (yield strength, ultimate tensile strength) which are essential for most applications, in particular, superconductors. A method is disclosed for producing complex multicomponent alloys which have the ideal physical properties for specific applications, such as lattice parameter, degree of magnetism and mechanical strength, and which cannot be in textured form. In addition, a method for making ultra thin biaxially textured substrates with complex compositions is disclosed.

  9. Fracture mapping in geothermal fields with long-offset induction logging

    SciTech Connect (OSTI)

    Wilt, M.; Takasugi, Shinji; Uchida, Toshihiro; Kasameyer, P.; Lee, Ki Ha; Lippmann, M.

    1997-01-01

    The mapping of producing fractures in a geothermal field is an important technical objective in field development. Locating, orientating, and assessing producing fractures can guide drilling programs and optimize the placement of production and injection wells. A long-offset multicomponent borehole induction resistivity tool capable of surviving the high temperatures encountered in geothermal wells has recently been developed and tested in a high temperature environment. Several characteristics of this device make it ideal for detecting producing fractures. Whereas commercial induction logging devices have strong source-receiver separations of 1 m, this device has multiple sensors with separation of 8 m, allowing for deeper penetrations and the ability to straddle fracture-induced washout zones in boreholes. The three-component measurements also make it possible to map the strike and inclination of nearby fractures and other three-dimensional structures. This in turn allows for accurate projection of these structures into the space between wells.

  10. An Energy Savings Model for the Heat Treatment of Castings

    SciTech Connect (OSTI)

    Y. Rong; R. Sisson; J. Morral; H. Brody

    2006-12-31

    An integrated system of software, databases, and design rules have been developed, verified, and to be marketed to enable quantitative prediction and optimization of the heat treatment of aluminum castings to increase quality, increase productivity, reduce heat treatment cycle times and reduce energy consumption. The software predicts the thermal cycle in critical locations of individual components in a furnace, the evolution of microstructure, and the attainment of properties in heat treatable aluminum alloy castings. The model takes into account the prior casting process and the specific composition of the component. The heat treatment simulation modules can be used in conjunction with software packages for simulation of the casting process. The system is built upon a quantitative understanding of the kinetics of microstructure evolution in complex multicomponent alloys, on a quantitative understanding of the interdependence of microstructure and properties, on validated kinetic and thermodynamic databases, and validated quantitative models.

  11. Energy Efficiency and Renewable Energy Program. Bibliography, 1993 edition

    SciTech Connect (OSTI)

    Vaughan, K.H.

    1993-06-01

    The Bibliography contains listings of publicly available reports, journal articles, and published conference papers sponsored by the DOE Office of Energy Efficiency and Renewable Energy and published between 1987 and mid-1993. The topics of Bibliography include: analysis and evaluation; building equipment research; building thermal envelope systems and materials; district heating; residential and commercial conservation program; weatherization assistance program; existing buildings research program; ceramic technology project; alternative fuels and propulsion technology; microemulsion fuels; industrial chemical heat pumps; materials for advanced industrial heat exchangers; advanced industrial materials; tribology; energy-related inventions program; electric energy systems; superconducting technology program for electric energy systems; thermal energy storage; biofuels feedstock development; biotechnology; continuous chromatography in multicomponent separations; sensors for electrolytic cells; hydropower environmental mitigation; environmental control technology; continuous fiber ceramic composite technology.

  12. Transmission, storage and export of product from the Arun field

    SciTech Connect (OSTI)

    Soeryanto, J.

    1982-01-01

    Arun liquefied natural gas (LNG) plant is the second Indonesian LNG plant. It began production in August 1978. Plant feed is supplied from the Arun gas condensate field located ca. 30 km from the plant. The overall complex is designed to produced LNG equivalent to 18 million cu m/day of gas, and 12,000 cu m/day of stabilized condensate. Field facilities produce and separate gas and condensate for delivery through separate pipelines to the LNG plant. At the plant, condensate is stabilized and stored in four 78,705-cu m floating roof tanks and shipped in conventional tankers, moored off shore. The gas is treated, dehydrated, and liquefied. Gas treating is accomplished by the Benfield Hi-pure Process. Liquefaction is accomplished using the propane pre-cooled multi-component refrigerant process. Refrigerant components required for the liquefaction process are produced from 2 fractionation trains.

  13. Single crystal plastic behavior of a single-phase, face-center-cubic-structured, equiatomic FeNiCrCo alloy

    SciTech Connect (OSTI)

    Wu, Zhenggang; Gao, Y. F.; Bei, Hongbin

    2015-07-25

    To understand the fundamental deformation mechanisms of compositionally complex alloys, single crystals of a multi-component equiatomic FeNiCoCr alloy with face-centered cubic (FCC) structure were grown for mechanical studies. Similarly to typical FCC pure metals, slip trace analyses indicate that dislocation slips take place on (1 1 1) planes along [110] directions. The critical resolved shear stress (CRSS) obeys the Schmid law at both 77 and 293 K, and tensioncompression asymmetry is not observed. Although this material slips in a normal FCC manner both at 293 and 77 K, compared to typical FCC metals the CRSSs strong temperature dependence is abnormal.

  14. Thermodynamic assessment of the U–La–O system

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    McMurray, J. W.; Shin, D.; Besmann, T. M.

    2014-10-03

    The CALPHAD methodology was used to develop a thermodynamic assessment of the U-La-O system. The solid solution and liquid phases are described with the compound energy formalism and the partially ionic two-sublattice liquid model respectively. A density functional theory (DFT) calculation for the lattice stability of the fictive lanthanum oxide fluorite structure compound is used to determine the Gibbs energies for the La containing end-members in the CEF model for U1-yLayO2+x. Experimental thermodynamic and phase equilibria data were then used in optimizations to develop representations of the phases in the system that can be extended to include other actinide andmore » fission products to develop multi-component models. The models that comprise this assessment very well reproduce experimentally determined oxygen potentials and the observed phase relations for the U-La-O system.« less

  15. Gen Purpose 1-D Finite Element Network Fluid Flow Heat Transfer System Simulator

    Energy Science and Technology Software Center (OSTI)

    1993-08-02

    SAFSIM (System Analysis Flow Simulator) is a FORTRAN computer program to simulate the integrated performance of systems involving fluid mechanics, heat transfer, and reactor dynamics. SAFSIM provides sufficient versatility to allow the engineering simulation of almost any system, from a backyard sprinkler system to a clustered nuclear reactor propulsion system. In addition to versatility, speed and robustness are primary SAFSIM development goals. SAFSIM contains three basic physics modules: (1) a one-dimensional finite element fluid mechanicsmore » module with multiple flow network capability; (2) a one-dimensional finite element structure heat transfer module with multiple convection and radiation exchange capability; and (3) a point reactor dynamics module with reactivity feedback and decay heat capability. SAFSIM can be used for compressible and incompressible, single-phase, multicomponent flow systems.« less

  16. Pore scale modeling of reactive transport involved in geologic CO2 sequestration

    SciTech Connect (OSTI)

    Kang, Qinjin; Lichtner, Peter C; Viswanathan, Hari S; Abdel-fattah, Amr I

    2009-01-01

    We apply a multi-component reactive transport lattice Boltzmann model developed in previolls studies to modeling the injection of a C02 saturated brine into various porous media structures at temperature T=25 and 80 C. The porous media are originally consisted of calcite. A chemical system consisting of Na+, Ca2+, Mg2+, H+, CO2(aq), and CI-is considered. The fluid flow, advection and diHusion of aqueous species, homogeneous reactions occurring in the bulk fluid, as weB as the dissolution of calcite and precipitation of dolomite are simulated at the pore scale. The effects of porous media structure on reactive transport are investigated. The results are compared with continuum scale modeling and the agreement and discrepancy are discussed. This work may shed some light on the fundamental physics occurring at the pore scale for reactive transport involved in geologic C02 sequestration.

  17. The analog of Blanc`s law for drift velocities of electrons in gas mixtures in weakly ionized plasma

    SciTech Connect (OSTI)

    Chiflikian, R.V.

    1995-10-01

    The analog of Blanc`s law for drift velocities of electrons in multicomponent gas mixtures in weakly ionized spatially homogeneous low-temperature plasma is derived. The obtained approximate-analytical expressions are valid for average electron energy in the 1--5 eV range typical for plasma conditions of low-pressure direct current (DC) discharges. The accuracy of these formulas is {plus_minus}5%. The analytical criterion of the negative differential conductivity (NDC) of electrons in binary mixtures of gases is obtained. NDC of electrons is predicted in He:Kr and He:Xe rare gas mixtures. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  18. Simulated Waste for Leaching and Filtration Studies--Laboratory Preparation Procedure

    SciTech Connect (OSTI)

    Smith, Harry D.; Russell, Renee L.; Peterson, Reid A.

    2009-10-27

    This report discusses the simulant preparation procedure for producing multi-component simulants for leaching and filtration studies, including development and comparison activities in accordance with the test plan( ) prepared and approved in response to the Test Specification 24590-WTP-TSP-RT-06-006, Rev 0 (Smith 2006). A fundamental premise is that this approach would allow blending of the different components to simulate a wide variety of feeds to be treated in the Hanford Tank Waste Treatment and Immobilization Plant (WTP). For example, a given feed from the planned feed vector could be selected, and the appropriate components would then be blended to achieve a representation of that particular feed. Using the blending of component simulants allows the representation of a much broader spectrum of potential feeds to the Pretreatment Engineering Platform (PEP).

  19. Communication: Theoretical prediction of free-energy landscapes for complex self-assembly

    SciTech Connect (OSTI)

    Jacobs, William M.; Reinhardt, Aleks; Frenkel, Daan

    2015-01-14

    We present a technique for calculating free-energy profiles for the nucleation of multicomponent structures that contain as many species as building blocks. We find that a key factor is the topology of the graph describing the connectivity of the target assembly. By considering the designed interactions separately from weaker, incidental interactions, our approach yields predictions for the equilibrium yield and nucleation barriers. These predictions are in good agreement with corresponding Monte Carlo simulations. We show that a few fundamental properties of the connectivity graph determine the most prominent features of the assembly thermodynamics. Surprisingly, we find that polydispersity in the strengths of the designed interactions stabilizes intermediate structures and can be used to sculpt the free-energy landscape for self-assembly. Finally, we demonstrate that weak incidental interactions can preclude assembly at equilibrium due to the combinatorial possibilities for incorrect association.

  20. TOUGH2 software qualification

    SciTech Connect (OSTI)

    Pruess, K.; Simmons, A.; Wu, Y.S.; Moridis, G.

    1996-02-01

    TOUGH2 is a numerical simulation code for multi-dimensional coupled fluid and heat flow of multiphase, multicomponent fluid mixtures in porous and fractured media. It belongs to the MULKOM ({open_quotes}MULti-KOMponent{close_quotes}) family of codes and is a more general version of the TOUGH simulator. The MULKOM family of codes was originally developed with a focus on geothermal reservoir simulation. They are suited to modeling systems which contain different fluid mixtures, with applications to flow problems arising in the context of high-level nuclear waste isolation, oil and gas recovery and storage, and groundwater resource protection. TOUGH2 is essentially a subset of MULKOM, consisting of a selection of the better tested and documented MULKOM program modules. The purpose of this package of reports is to provide all software baseline documents necessary for the software qualification of TOUGH2.

  1. Fabrication of catalyzed ion transport membrane systems

    DOE Patents [OSTI]

    Carolan, Michael Francis; Kibby, Charles Leonard

    2013-06-04

    Process for fabricating a catalyzed ion transport membrane (ITM). In one embodiment, an uncatalyzed ITM is (a) contacted with a non-reducing gaseous stream while heating to a temperature and for a time period sufficient to provide an ITM possessing anion mobility; (b) contacted with a reducing gaseous stream for a time period sufficient to provide an ITM having anion mobility and essentially constant oxygen stoichiometry; (c) cooled while contacting the ITM with the reducing gaseous stream to provide an ITM having essentially constant oxygen stoichiometry and no anion mobility; and (d) treated by applying catalyst to at least one of (1) a porous mixed conducting multicomponent metallic oxide (MCMO) layer contiguous with a first side of a dense layer of MCMO and (2) a second side of the dense MCMO layer. In another embodiment, these steps are carried out in the alternative order of (a), (d), (b), and (c).

  2. Isothermal Multiphase Flash Calculations with the PC-SAFT Equation of State

    SciTech Connect (OSTI)

    Justo-Garcia, Daimler N.; Garcia-Sanchez, Fernando; Romero-Martinez, Ascencion

    2008-03-05

    A computational approach for isothermal multiphase flash calculations with the PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) equation of state is presented. In the framework of the study of fluid phase equilibria of multicomponent systems, the general multiphase problem is the single most important calculation which consists of finding the correct number and types of phases and their corresponding equilibrium compositions such that the Gibbs energy of the system is a minimum. For solving this problem, the system Gibbs energy was minimized using a rigorous method for thermodynamic stability analysis to find the most stable state of the system. The efficiency and reliability of the approach to predict and calculate complex phase equilibria are illustrated by solving three typical problems encountered in the petroleum industry.

  3. Polymer Hybrid Photovoltaics for Inexpensive Electricity Generation: Final Technical Report, 1 September 2001--30 April 2006

    SciTech Connect (OSTI)

    Carter, S. A.

    2006-07-01

    The project goal is to understand the operating mechanisms underlying the performance of polymer hybrid photovoltaics to enable the development of a photovoltaic with a maximum power conversion efficiency over cost ratio that is significantly greater than current PV technologies. Plastic or polymer-based photovoltaics can have significant cost advantages over conventional technologies in that they are compatible with liquid-based plastic processing and can be assembled onto plastic under atmospheric conditions (ambient temperature and pressure) using standard printing technologies, such as reel-to-reel and screen printing. Moreover, polymer-based PVs are lightweight, flexible, and largely unbreakable, which make shipping, installation, and maintenance simpler. Furthermore, a numerical simulation program was developed (in collaboration with IBM) to fully simulate the performance of multicomponent polymer photovoltaic devices, and a manufacturing method was developed (in collaboration with Add-vision) to inexpensively manufacture larger-area devices.

  4. Process of forming compounds using reverse micelle or reverse microemulsion systems

    DOE Patents [OSTI]

    Linehan, John C.; Fulton, John L.; Bean, Roger M.

    1998-01-01

    The present invention is directed to a process for producing a nanometer-sized metal compound. The process comprises forming a reverse micelle or reverse microemulsion system comprising a polar fluid in a non-polar or low-polarity fluid. A first reactant comprising a multi-component, water-soluble metal compound is introduced into the polar fluid in a non-polar or low-polarity fluid. This first reactant can be introduced into the reverse micelle or reverse microemulsion system during formation thereof or subsequent to the formation of the reverse micelle or microemulsion system. The water-soluble metal compound is then reacted in the reverse micelle or reverse microemulsion system to form the nanometer-sized metal compound. The nanometer-sized metal compound is then precipitated from the reverse micelle or reverse microemulsion system.

  5. Apparatus and method for pulsed laser deposition of materials on wires and pipes

    DOE Patents [OSTI]

    Fernandez, Felix E.

    2003-01-01

    Methods and apparatuses are disclosed which allow uniform coatings to be applied by pulsed laser deposition (PLD) on inner and outer surfaces of cylindrical objects, such as rods, pipes, tubes, and wires. The use of PLD makes this technique particularly suitable for complex multicomponent materials, such as superconducting ceramics. Rigid objects of any length, i.e., pipes up to a few meters, and with diameters from less than 1 centimeter to over 10 centimeters can be coated using this technique. Further, deposition is effected simultaneously onto an annular region of the pipe wall. This particular arrangement simplifies the apparatus, reduces film uniformity control difficulties, and can result in faster operation cycles. In addition, flexible wires of any length can be continuously coated using the disclosed invention.

  6. Sodium sulfate induced hot corrosion in gas turbines

    SciTech Connect (OSTI)

    Im, K.H.; Ahluwalia, R.K.

    1989-04-01

    A mass transfer model is developed that considers diffusive and chemical aspects of sodium sulfate formation and deposition on cooled turbine blades. The roles of gas phase condensation of sodium sulfate and multicomponent diffusion across a chemically frozen thin boundary layer are elaborated. A rational procedure is presented for correlating material wastage with laboratory weight gain data obtained by exposing alloy specimens pre-coated with a thin film of salt to SO/sub 2/-SO/sub 3/ in an oxygen environment. The sodium sulfate mass transfer model is used in conjunction with the correlation to project blade corrosion and lifetime as a function of gas turbine inlet temperature, blade cooling, and sodium and sulfur contaminant concentration. 19 refs., 16 figs.

  7. Correlation between sodium sulfate mass transfer and low-temperature hot corrosion

    SciTech Connect (OSTI)

    Ahluwalia, R.K.; Im, K.H. )

    1988-01-01

    A mass transfer model is developed that considers diffusive and chemical aspects of sodium sulfate formation and deposition on cooled blades of coal-fired gas turbines. The roles of gas phase condensation of sodium sulfate and multicomponent diffusion across a chemically frozen thin boundary layer are elaborated. A rational procedure is presented for correlating material wastage with laboratory weight gain data obtained by exposing alloy specimens precoated with a thin film of salt to SO{sub 2}-SO{sub 3} in an oxygen environment. The sodium sulfate mass transfer model is used in conjunction with the correlation to project blade corrosion and lifetime as a function of gas turbine inlet temperature, blade cooling, and sodium and sulfur contaminant concentration.

  8. Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

    SciTech Connect (OSTI)

    Zapol, Peter; Bourg, Ian; Criscenti, Louise Jacqueline; Steefel, Carl I.; Schultz, Peter Andrew

    2011-10-01

    This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.

  9. Generation of energy

    DOE Patents [OSTI]

    Kalina, Alexander I.

    1984-01-01

    A method of generating energy which comprises utilizing relatively lower temperature available heat to effect partial distillation of at least portion of a multicomponent working fluid stream at an intermediate pressure to generate working fluid fractions of differing compositions. The fractions are used to produce at least one main rich solution which is relatively enriched with respect to the lower boiling component, and to produce at least one lean solution which is relatively improverished with respect to the lower boiling component. The pressure of the main rich solution is increased whereafter it is evaporated to produce a charged gaseous main working fluid. The main working fluid is expanded to a low pressure level to release energy. The spent low pressure level working fluid is condensed in a main absorption stage by dissolving with cooling in the lean solution to regenerate an initial working fluid for reuse.

  10. cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

    Energy Science and Technology Software Center (OSTI)

    2015-12-01

    The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based onmore » wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.« less

  11. Gaseous insulators for high voltage electrical equipment

    DOE Patents [OSTI]

    Christophorou, Loucas G. (Oak Ridge, TN); James, David R. (Knoxville, TN); Pace, Marshall O. (Knoxville, TN); Pai, Robert Y. (Concord, TN)

    1981-01-01

    Gaseous insulators comprise compounds having high attachment cross sections for electrons having energies in the 0-1.3 electron volt range. Multi-component gaseous insulators comprise compounds and mixtures having overall high electron attachment cross sections in the 0-1.3 electron volt range and moderating gases having high cross sections for inelastic interactions with electrons of energies 1-4 electron volts. Suitable electron attachment components include hexafluorobutyne, perfluorobutene-2, perfluorocyclobutane, perfluorodimethylcyclobutane, perfluorocyclohexene, perfluoromethylcyclohexane, hexafluorobutadiene, perfluoroheptene-1 and hexafluoroazomethane. Suitable moderating gases include N.sub.2, CO, CO.sub.2 and H.sub.2. The gaseous insulating mixture can also contain SF.sub.6, perfluoropropane and perfluorobenzene.

  12. Mixed conducting membranes for syngas production

    DOE Patents [OSTI]

    Dyer, Paul Nigel; Carolan, Michael Francis; Butt, Darryl; Van Doorn, Rene Hendrick Elias; Cutler, Raymond Ashton

    2002-01-01

    This invention presents a new class of multicomponent metallic oxides which are particularly suited toward use in fabricating components used in processes for producing syngas. The non-stoichiometric, A-site rich compositions of the present invention are represented by the formula (Ln.sub.x Ca.sub.1-x).sub.y FeO.sub.3-.delta. wherein Ln is La or a mixture of lanthanides comprising La, and wherein 1.0>x>0.5, 1.1.gtoreq.y>1.0 and .delta. is a number which renders the composition of matter charge neutral. Solid-state membranes formed from these compositions provide a favorable balance of oxygen permeance and resistance to degradation when employed in processes for producing syngas. This invention also presents a process for making syngas which utilizes such membranes.

  13. Final Report on Investigation of the Electron Interactions in Graphene

    SciTech Connect (OSTI)

    Kim, Philip

    2015-02-14

    In graphene, combined with the real spin degree of freedom, which exhibits SU(2) symmetry, the total internal degrees of freedom of graphene carriers is thus described by a larger SU(4) symmetry, which produces a richer space for potential phenomena of emergent correlated electron phenomena. The major part of this proposal is exploring this unique multicomponent correlated system in the quantum limit. In the current period of DOE BES support we have made several key advances that will serve as a foundation for the new studies in this proposal. Employing the high-mobility encapsulated graphene heterostructures developed during the current phase of research, we have investigated spin and valley quantum Hall ferromagnetism in graphene and discovered a spin phase transition leading to a quantum spin Hall analogue. We have also observed the fractal quantum Hall effect arising from the Hofstadter’s butterfly energy spectrum. In addition, we have discovered multiband transport phenomena in bilayer graphene at high carrier densities.

  14. Theoretical investigation of the effect of hydrogen addition on the formation and properties of soliton in direct current argon plasma

    SciTech Connect (OSTI)

    Saikia, P. Goswami, K. S.; Saikia, B. K.

    2014-03-15

    In this study the effect of hydrogen addition on the formation and properties of soliton in direct-current (DC) argon plasma is theoretically investigated. By coupling fluid equations with Poisons equation for such multi-component plasma, the Mach number and amplitude of the soliton are determined following pseudo potential method. Addition of hydrogen in argon discharge leads to the decrease of electron, Ar{sup +} ion density while a reverse trend was observed for ArH{sup +} and hydrogen like ions. It was found that presence of hydrogen like ions in argon plasma affects the formation of soliton with its amplitude significantly decreases as concentration of hydrogen increases. On the other hand, increase in ion to electron temperature ratios of the lighter ions in the discharge also has a significant influence on the amplitude and formation of soliton. The inverse relation between solitons width and amplitude is found to be consistent for the entire range of study.

  15. Super-Joule heating in graphene and silver nanowire network

    SciTech Connect (OSTI)

    Maize, Kerry; Das, Suprem R.; Sadeque, Sajia; Mohammed, Amr M. S.; Shakouri, Ali E-mail: alam@purdue.edu; Janes, David B.; Alam, Muhammad A. E-mail: alam@purdue.edu

    2015-04-06

    Transistors, sensors, and transparent conductors based on randomly assembled nanowire networks rely on multi-component percolation for unique and distinctive applications in flexible electronics, biochemical sensing, and solar cells. While conduction models for 1-D and 1-D/2-D networks have been developed, typically assuming linear electronic transport and self-heating, the model has not been validated by direct high-resolution characterization of coupled electronic pathways and thermal response. In this letter, we show the occurrence of nonlinear super-Joule self-heating at the transport bottlenecks in networks of silver nanowires and silver nanowire/single layer graphene hybrid using high resolution thermoreflectance (TR) imaging. TR images at the microscopic self-heating hotspots within nanowire network and nanowire/graphene hybrid network devices with submicron spatial resolution are used to infer electrical current pathways. The results encourage a fundamental reevaluation of transport models for network-based percolating conductors.

  16. Three-dimensional nonlinear Schroedinger equation in electron-positron-ion magnetoplasmas

    SciTech Connect (OSTI)

    Sabry, R.; Moslem, W. M.; El-Shamy, E. F.; Shukla, P. K.

    2011-03-15

    Three-dimensional ion-acoustic envelope soliton excitations in electron-positron-ion magnetoplasmas are interpreted. This is accomplished through the derivation of three-dimensional nonlinear Schroedinger equation, where the nonlinearity is balancing with the dispersive terms. The latter contains both an external magnetic field besides the usual plasma parameter effects. Based on the balance between the nonlinearity and the dispersion terms, the regions for possible envelope solitons are investigated indicating that new regimes for modulational instability of envelope ion-acoustic waves could be obtained, which cannot exist in the unmagnetized case. This will allow us to establish additional new regimes, different from the usual unmagnetized plasma, for envelope ion-acoustic waves to propagate in multicomponent plasma that may be observed in space or astrophysics.

  17. Dose factor entry and display tool for BNCT radiotherapy

    DOE Patents [OSTI]

    Wessol, Daniel E.; Wheeler, Floyd J.; Cook, Jeremy L.

    1999-01-01

    A system for use in Boron Neutron Capture Therapy (BNCT) radiotherapy planning where a biological distribution is calculated using a combination of conversion factors and a previously calculated physical distribution. Conversion factors are presented in a graphical spreadsheet so that a planner can easily view and modify the conversion factors. For radiotherapy in multi-component modalities, such as Fast-Neutron and BNCT, it is necessary to combine each conversion factor component to form an effective dose which is used in radiotherapy planning and evaluation. The Dose Factor Entry and Display System is designed to facilitate planner entry of appropriate conversion factors in a straightforward manner for each component. The effective isodose is then immediately computed and displayed over the appropriate background (e.g. digitized image).

  18. Single crystal plastic behavior of a single-phase, face-center-cubic-structured, equiatomic FeNiCrCo alloy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wu, Zhenggang; Gao, Y. F.; Bei, Hongbin

    2015-07-25

    To understand the fundamental deformation mechanisms of compositionally complex alloys, single crystals of a multi-component equiatomic FeNiCoCr alloy with face-centered cubic (FCC) structure were grown for mechanical studies. Similarly to typical FCC pure metals, slip trace analyses indicate that dislocation slips take place on (1 1 1) planes along [11¯0] directions. The critical resolved shear stress (CRSS) obeys the Schmid law at both 77 and 293 K, and tension–compression asymmetry is not observed. Although this material slips in a normal FCC manner both at 293 and 77 K, compared to typical FCC metals the CRSS’s strong temperature dependence is abnormal.

  19. TOUGH2: A general-purpose numerical simulator for multiphase nonisothermal flows

    SciTech Connect (OSTI)

    Pruess, K.

    1991-06-01

    Numerical simulators for multiphase fluid and heat flows in permeable media have been under development at Lawrence Berkeley Laboratory for more than 10 yr. Real geofluids contain noncondensible gases and dissolved solids in addition to water, and the desire to model such `compositional` systems led to the development of a flexible multicomponent, multiphase simulation architecture known as MULKOM. The design of MULKOM was based on the recognition that the mass-and energy-balance equations for multiphase fluid and heat flows in multicomponent systems have the same mathematical form, regardless of the number and nature of fluid components and phases present. Application of MULKOM to different fluid mixtures, such as water and air, or water, oil, and gas, is possible by means of appropriate `equation-of-state` (EOS) modules, which provide all thermophysical and transport parameters of the fluid mixture and the permeable medium as a function of a suitable set of primary thermodynamic variables. Investigations of thermal and hydrologic effects from emplacement of heat-generating nuclear wastes into partially water-saturated formations prompted the development and release of a specialized version of MULKOM for nonisothermal flow of water and air, named TOUGH. TOUGH is an acronym for `transport of unsaturated groundwater and heat` and is also an allusion to the tuff formations at Yucca Mountain, Nevada. The TOUGH2 code is intended to supersede TOUGH. It offers all the capabilities of TOUGH and includes a considerably more general subset of MULKOM modules with added capabilities. The paper briefly describes the simulation methodology and user features.

  20. Elastic-Wavefield Seismic Stratigraphy: A New Seismic Imaging Technology

    SciTech Connect (OSTI)

    Bob A. Hardage; Milo M. Backus; Michael V. DeAngelo; Sergey Fomel; Khaled Fouad; Robert J. Graebner; Paul E. Murray; Randy Remington; Diana Sava

    2006-07-31

    The purpose of our research has been to develop and demonstrate a seismic technology that will provide the oil and gas industry a better methodology for understanding reservoir and seal architectures and for improving interpretations of hydrocarbon systems. Our research goal was to expand the valuable science of seismic stratigraphy beyond the constraints of compressional (P-P) seismic data by using all modes (P-P, P-SV, SH-SH, SV-SV, SV-P) of a seismic elastic wavefield to define depositional sequences and facies. Our objective was to demonstrate that one or more modes of an elastic wavefield may image stratal surfaces across some stratigraphic intervals that are not seen by companion wave modes and thus provide different, but equally valid, information regarding depositional sequences and sedimentary facies within that interval. We use the term elastic wavefield stratigraphy to describe the methodology we use to integrate seismic sequences and seismic facies from all modes of an elastic wavefield into a seismic interpretation. We interpreted both onshore and marine multicomponent seismic surveys to select the data examples that we use to document the principles of elastic wavefield stratigraphy. We have also used examples from published papers that illustrate some concepts better than did the multicomponent seismic data that were available for our analysis. In each interpretation study, we used rock physics modeling to explain how and why certain geological conditions caused differences in P and S reflectivities that resulted in P-wave seismic sequences and facies being different from depth-equivalent S-wave sequences and facies across the targets we studied.

  1. Non-Aqueous Phase Liquid Calculator

    Energy Science and Technology Software Center (OSTI)

    2004-02-19

    Non-Aqueous Phase Liquid or "NPAL" is a term that most environmental professionals are familiar with because NAPL has been recognized in the literature as a significant source of groundwater contamination. There are two types of NAPL: DNAPL and LNAPL. DNAPL is a ‘dense’ non-aqueous phase liquid. In this context, dense means having a density greater than water (1.0 kg/L). Trichloroethylene (TCE) and tetrachioroethylene (PCE) are examples of DNAPL compounds. A compound that is heaver thanmore » water means this type of NAPL will sink in an aquifer. Conversely, LNAPL is a ‘light’ non-aqueous phase liquid with a density less than water, and will float on top of the aquifer. Examples of LNAPL’s are benzene and toluene. LNAPL or DNAPL often manifest as a complex, multi-component mixture of organic compounds that can occur in environmental media. Complex multi-component mixtures distributed in soil pore-air, pore-water, soil particles and in free phase complicate residual saturation of single and multi component NAPL compounds in soil samples. The model output also includes estimates of the NAPL mass and volume and other physical and chemical properties that may be useful for characterization, modeling, and remedial system design and operation. The discovery of NAPL in the aquifer usually leads to a focused characterization for possible sources of NAPL in the vadose zone using a variety of innovative technologies and characterization methods. Often, the analytical data will indicated the presence of NAPL, yet, the NAPL will go unrecognized. Failure to recognize the NAPL can be attributed to the complicated processes of inter-media transfer or a general lack of knowledge about the physical characteristics of complex organic mixtures in environmental samples.« less

  2. Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

    SciTech Connect (OSTI)

    Dahms, Rainer N.

    2014-12-31

    The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phase components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.

  3. RealGasBrine v1.0 option of TOUGH+ v1.5

    SciTech Connect (OSTI)

    Moridis, George

    2015-02-27

    RealGasBrine v1.0 is a numerical code that for the simulation of the behavior of gas-bearing porous and/fractured geologic media. It is an option of TOUGH+ v1.5 [Moridis, 2014], a successor to the TOUGH2 [Pruess et al., 1999; 2012] family of codes for multi-component, multiphase ?uid and heat ?ow developed at the Lawrence Berkeley National Laboratory. RealGasBrine v1.0 needs the TOUGH+ v1.5 core code in order to compile and execute. It is written in standard FORTRAN 95/2003, and can be run on any computational platform (workstation, PC, Macintosh) for which such compilers are available. RealGasBrine v1.0 describes the non-isothermal two- (for pure water) or three-phase (for brine) flow of an aqueous phase and a real gas mixture in a gas-bearing medium, with a particular focus in ultra-tight (such as tight-sand and shale gas) systems. Up to 12 individual real gases can be tracked, and salt can precipitate as solid halite. The capabilities of the code include coupled flow and thermal effects, real gas behavior, Darcy and non-Darcy flow, several isotherm options of gas sorption onto the grains of the porous media, complex fracture descriptions, gas solubility into water, and geomechanical effects on flow properties. RealGasBrine v1.0 allows the study of flow and transport of fluids and heat over a wide range of time frames and spatial scales not only in gas reservoirs, but also in any problem involving the flow of gases in geologic media, including the geologic storage of greenhouse gas mixtures, the behavior of geothermal reservoirs with multi-component condensable (H2O and CO2) and non-condensable gas mixtures, the transport of water and released H2 in nuclear waste storage applications, etc.

  4. TOUGH+ v1.5 Core Code

    SciTech Connect (OSTI)

    2015-08-27

    TOUGH+ v1.5 is a numerical code for the simulation of multi-phase, multi-component flow and transport of mass and heat through porous and fractured media, and represents the third update of the code since its first release [Moridis et al., 2008]. TOUGH+ is a successor to the TOUGH2 [Pruess et al., 1991; 2012] family of codes for multi-component, multiphase ?uid and heat ?ow developed at the Lawrence Berkeley National Laboratory. It is written in standard FORTRAN 95/2003, and can be run on any computational platform (workstations, PC, Macintosh). TOUGH+ v1.5 employs dynamic memory allocation, thus minimizing storage requirements. It has a completely modular structure, follows the tenets of Object-Oriented Programming (OOP), and involves the advanced features of FORTRAN 95/2003, i.e., modules, derived data types, the use of pointers, lists and trees, data encapsulation, defined operators and assignments, operator extension and overloading, use of generic procedures, and maximum use of the powerful intrinsic vector and matrix processing operations. TOUGH+ v1.5 is the core code for its family of applications, i.e., the part of the code that is common to all its applications. It provides a description of the underlying physics and thermodynamics of non-isothermal flow, of the mathematical and numerical approaches, as well as a detailed explanation of the general (common to all applications) input requirements, options, capabilities and output specifications. The core code cannot run by itself: it needs to be coupled with the code for the specific TOUGH+ application option that describes a particular type of problem. The additional input requirements specific to a particular TOUGH+ application options and related illustrative examples can be found in the corresponding User?s Manual.

  5. TOUGH+ v1.5 Core Code

    Energy Science and Technology Software Center (OSTI)

    2015-08-27

    TOUGH+ v1.5 is a numerical code for the simulation of multi-phase, multi-component flow and transport of mass and heat through porous and fractured media, and represents the third update of the code since its first release [Moridis et al., 2008]. TOUGH+ is a successor to the TOUGH2 [Pruess et al., 1991; 2012] family of codes for multi-component, multiphase fluid and heat flow developed at the Lawrence Berkeley National Laboratory. It is written in standard FORTRANmore » 95/2003, and can be run on any computational platform (workstations, PC, Macintosh). TOUGH+ v1.5 employs dynamic memory allocation, thus minimizing storage requirements. It has a completely modular structure, follows the tenets of Object-Oriented Programming (OOP), and involves the advanced features of FORTRAN 95/2003, i.e., modules, derived data types, the use of pointers, lists and trees, data encapsulation, defined operators and assignments, operator extension and overloading, use of generic procedures, and maximum use of the powerful intrinsic vector and matrix processing operations. TOUGH+ v1.5 is the core code for its family of applications, i.e., the part of the code that is common to all its applications. It provides a description of the underlying physics and thermodynamics of non-isothermal flow, of the mathematical and numerical approaches, as well as a detailed explanation of the general (common to all applications) input requirements, options, capabilities and output specifications. The core code cannot run by itself: it needs to be coupled with the code for the specific TOUGH+ application option that describes a particular type of problem. The additional input requirements specific to a particular TOUGH+ application options and related illustrative examples can be found in the corresponding User’s Manual.« less

  6. Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dahms, Rainer N.

    2014-12-31

    The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

  7. inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

    SciTech Connect (OSTI)

    Ridley, Mora K.; Hiemstra, T; Van Riemsdijk, Willem H.; Machesky, Michael L.

    2009-01-01

    Acid base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in principle does not require a molecular picture. The models are typically calibrated to relatively simple solid-electrolyte solution pairs and may provide poor descriptions of complex multicomponent mineral aqueous solutions, including those found in natural environments. Surface complexation models may be improved by incorporating molecular-scale surface structural information to constrain the modeling efforts. Here, we apply a concise, molecularly-constrained surface complexation model to a diverse suite of surface titration data for rutile and thereby begin to address the complexity of multi-component systems. Primary surface charging curves in NaCl, KCl, and RbCl electrolyte media were fit simultaneously using a charge distribution (CD) and multisite complexation (MUSIC) model [Hiemstra T. and Van Riemsdijk W. H. (1996) A surface structural approach to ion adsorption: the charge distribution (CD) model. J. Colloid Interf. Sci. 179, 488 508], coupled with a Basic Stern layer description of the electric double layer. In addition, data for the specific interaction of Ca2+ and Sr2+ with rutile, in NaCl and RbCl media, were modeled. In recent developments, spectroscopy, quantum calculations, and molecular simulations have shown that electrolyte and divalent cations are principally adsorbed in various inner-sphere configurations on the rutile 110 surface [Zhang Z., Fenter P., Cheng L., Sturchio N. C., Bedzyk M. J., Pr edota M., Bandura A., Kubicki J., Lvov S. N., Cummings P. T., Chialvo A. A., Ridley M. K., Be ne zeth P., Anovitz L., Palmer D. A., Machesky M. L. and Wesolowski D. J. (2004) Ion adsorption at the rutile water interface: linking molecular and macroscopic properties. Langmuir 20, 4954 4969]. Our CD modeling results are consistent with these adsorbed configurations provided adsorbed cation charge is allowed to be distributed between the surface (0-plane) and Stern plane (1-plane). Additionally, a complete description of our titration data required inclusion of outer-sphere binding, principally for Cl which was common to all solutions, but also for Rb+ and K+. These outer-sphere species were treated as point charges positioned at the Stern layer, and hence determined the Stern layer capacitance value. The modeling results demonstrate that a multi-component suite of experimental data can be successfully rationalized within a CD and MUSIC model using a Stern-based description of the EDL. Furthermore, the fitted CD values of the various inner-sphere complexes of the mono- and divalent ions can be linked to the microscopic structure of the surface complexes and other data found by spectroscopy as well as molecular dynamics (MD). For the Na+ ion, the fitted CD value points to the presence of bidenate inner-sphere complexation as suggested by a recent MD study. Moreover, its MD dominance quantitatively agrees with the CD model prediction. For Rb+, the presence of a tetradentate complex, as found by spectroscopy, agreed well with the fitted CD and its predicted presence was quantitatively in very good agreement with the amount found by spectroscopy.

  8. Training toward Advanced 3D Seismic Methods for CO2 Monitoring, Verification, and Accounting

    SciTech Connect (OSTI)

    Christopher Liner

    2012-05-31

    The objective of our work is graduate and undergraduate student training related to improved 3D seismic technology that addresses key challenges related to monitoring movement and containment of CO{sub 2}, specifically better quantification and sensitivity for mapping of caprock integrity, fractures, and other potential leakage pathways. We utilize data and results developed through previous DOE-funded CO{sub 2} characterization project (DE-FG26-06NT42734) at the Dickman Field of Ness County, KS. Dickman is a type locality for the geology that will be encountered for CO{sub 2} sequestration projects from northern Oklahoma across the U.S. midcontinent to Indiana and Illinois. Since its discovery in 1962, the Dickman Field has produced about 1.7 million barrels of oil from porous Mississippian carbonates with a small structural closure at about 4400 ft drilling depth. Project data includes 3.3 square miles of 3D seismic data, 142 wells, with log, some core, and oil/water production data available. Only two wells penetrate the deep saline aquifer. In a previous DOE-funded project, geological and seismic data were integrated to create a geological property model and a flow simulation grid. We believe that sequestration of CO{sub 2} will largely occur in areas of relatively flat geology and simple near surface, similar to Dickman. The challenge is not complex geology, but development of improved, lower-cost methods for detecting natural fractures and subtle faults. Our project used numerical simulation to test methods of gathering multicomponent, full azimuth data ideal for this purpose. Our specific objectives were to apply advanced seismic methods to aide in quantifying reservoir properties and lateral continuity of CO{sub 2} sequestration targets. The purpose of the current project is graduate and undergraduate student training related to improved 3D seismic technology that addresses key challenges related to monitoring movement and containment of CO{sub 2}, specifically better quantification and sensitivity for mapping of caprock integrity, fractures, and other potential leakage pathways. Specifically, our focus is fundamental research on (1) innovative narrow-band seismic data decomposition and interpretation, and (2) numerical simulation of advanced seismic data (multi-component, high density, full azimuth data) ideal for mapping of cap rock integrity and potential leakage pathways.

  9. New Fission-Product Waste Forms: Development and Characterization

    SciTech Connect (OSTI)

    Alexandra Navrotsky

    2010-07-30

    Research performed on the program New Fission Product Waste Forms: Development and Characterization, in the last three years has fulfilled the objectives of the proposal which were to 1) establish ceramic waste forms for disposing of Cs, Sr and minor actinides, 2) fully characterize the phase relationships, structures and thermodynamic and kinetic stabilities of promising waste forms, 3) establish a sound technical basis for understanding key waste form properties, such as melting temperatures and aqueous durability, based on an in-depth understanding of waste form structures and thermochemistry, and 4) establish synthesis, testing, scaleup and commercialization routes for wasteform implementation through out in-kind collaborations. In addition, since Cs and Sr form new elements by radioactive decay, the behavior and thermodynamics of waste forms containing different proportions of Cs, Sr and their decay products were discovered using non-radioactive analogues. Collaborations among researchers from three institutions, UC Davis, Sandia National Laboratories, and Shott Inc., were formed to perform the primary work on the program. The unique expertise of each of the members in the areas of waste form development, structure/property relationships, hydrothermal and high temperature synthesis, crystal/glass production, and thermochemistry was critical to program success. In addition, collaborations with the Brigham Young Univeristy, Ben Gurion University, and Los Alamos National Laboratory, were established for standard entropies of ceramic waste forms, sol-gel synthesis, and high temperature synthesis. This work has had a significant impact in a number of areas. First, the studies of the thermodynamic stability of the mineral analogues provided an important technical foundation for assessment the viability of multicomponent oxide phases for Cs and Sr removal. Moreover, the thermodynamic data discovered in this program established information on the reaction pathways for the potential reaction products. The phase equilibria and thermodynamics involving the intermediates in the decay process in this program will assist in selection of the best process for Cs or Sr immobilization. In addition, data from the study can be used to develop engineering solutions for potential process upsets. Second, the glass crystal stability of multicomponent oxide phases that were representative silicates on this program is highly distinguishable for mother compounds and decay products, thus providing a fundamental understanding on the separate effects from chemistry and from radiation. Finally, we have developed a foundation for understanding chemistry-structure-energetics relationships in titanosilicates that can be used to develop more effective materials.

  10. Recent Progress in the Development of Diesel Surrogate Fuels

    SciTech Connect (OSTI)

    Pitz, W J; Mueller, C J

    2009-12-09

    There has been much recent progress in the area of surrogate fuels for diesel. In the last few years, experiments and modeling have been performed on higher molecular weight components of relevance to diesel fuel such as n-hexadecane (n-cetane) and 2,2,4,4,6,8,8-heptamethylnonane (iso-cetane). Chemical kinetic models have been developed for all the n-alkanes up to 16 carbon atoms. Also, there has been much experimental and modeling work on lower molecular weight surrogate components such as n-decane and n-dodecane that are most relevant to jet fuel surrogates, but are also relevant to diesel surrogates where simulation of the full boiling point range is desired. For two-ring compounds, experimental work on decalin and tetralin recently has been published. For multi-component surrogate fuel mixtures, recent work on modeling of these mixtures and comparisons to real diesel fuel is reviewed. Detailed chemical kinetic models for surrogate fuels are very large in size. Significant progress also has been made in improving the mechanism reduction tools that are needed to make these large models practicable in multi-dimensional reacting flow simulations of diesel combustion. Nevertheless, major research gaps remain. In the case of iso-alkanes, there are experiments and modeling work on only one of relevance to diesel: iso-cetane. Also, the iso-alkanes in diesel are lightly branched and no detailed chemical kinetic models or experimental investigations are available for such compounds. More components are needed to fill out the iso-alkane boiling point range. For the aromatic class of compounds, there has been no new work for compounds in the boiling point range of diesel. Most of the new work has been on alkyl aromatics that are of the range C7 to C8, below the C10 to C20 range that is needed. For the chemical class of cycloalkanes, experiments and modeling on higher molecular weight components are warranted. Finally for multi-component surrogates needed to treat real diesel, the inclusion of higher molecular weight components is needed in models and experimental investigations.

  11. Recent Progress in the Development of Diesel Surrogate Fuels

    SciTech Connect (OSTI)

    Pitz, W J

    2009-09-04

    There has been much recent progress in the area of surrogate fuels for diesel. In the last few years, experiments and modeling have been performed on higher molecular weight components of relevance to diesel fuel such as n-hexadecane (n-cetane) and 2,2,4,4,6,8,8-heptamethylnonane (iso-cetane). Chemical kinetic models have been developed for all the n-alkanes up to 16 carbon atoms. Also, there has been much experimental and modeling work on lower molecular weight surrogate components such as n-decane and do-decane which are most relevant to jet fuel surrogates, but are also relevant to diesel surrogates where simulation of the full boiling point range is desired. For the cycloalkanes, experimental work on decalin and tetralin recently has been published. For multi-component surrogate fuel mixtures, recent work on modeling of these mixtures and comparisons to real diesel fuel is reviewed. Detailed chemical kinetic models for surrogate fuels are very large in size. Significant progress also has been made in improving the mechanism reduction tools that are needed to make these large models practicable in multidimensional reacting flow simulations of diesel combustion. Nevertheless, major research gaps remain. In the case of iso-alkanes, there are experiments and modeling work on only one of relevance to diesel: iso-cetane. Also, the iso-alkanes in diesel are lightly branched and no detailed chemical kinetic models or experimental investigations are available for such compounds. More components are needed to fill out the iso-alkane boiling point range. For the aromatic class of compounds, there has been no new work for compounds in the boiling point range of diesel. Most of the new work has been on alkyl aromatics that are of the range C7 to C8, below the C10 to C20 range that is needed. For the chemical class of cycloalkanes, experiments and modeling on higher molecular weight components are warranted. Finally for multi-component surrogates needed to treat real diesel, the inclusion of higher molecular weight components is needed in models and experimental investigations.

  12. RealGasBrine v1.0 option of TOUGH+ v1.5

    Energy Science and Technology Software Center (OSTI)

    2015-02-27

    RealGasBrine v1.0 is a numerical code that for the simulation of the behavior of gas-bearing porous and/fractured geologic media. It is an option of TOUGH+ v1.5 [Moridis, 2014], a successor to the TOUGH2 [Pruess et al., 1999; 2012] family of codes for multi-component, multiphase ?uid and heat ?ow developed at the Lawrence Berkeley National Laboratory. RealGasBrine v1.0 needs the TOUGH+ v1.5 core code in order to compile and execute. It is written in standard FORTRANmore » 95/2003, and can be run on any computational platform (workstation, PC, Macintosh) for which such compilers are available. RealGasBrine v1.0 describes the non-isothermal two- (for pure water) or three-phase (for brine) flow of an aqueous phase and a real gas mixture in a gas-bearing medium, with a particular focus in ultra-tight (such as tight-sand and shale gas) systems. Up to 12 individual real gases can be tracked, and salt can precipitate as solid halite. The capabilities of the code include coupled flow and thermal effects, real gas behavior, Darcy and non-Darcy flow, several isotherm options of gas sorption onto the grains of the porous media, complex fracture descriptions, gas solubility into water, and geomechanical effects on flow properties. RealGasBrine v1.0 allows the study of flow and transport of fluids and heat over a wide range of time frames and spatial scales not only in gas reservoirs, but also in any problem involving the flow of gases in geologic media, including the geologic storage of greenhouse gas mixtures, the behavior of geothermal reservoirs with multi-component condensable (H2O and CO2) and non-condensable gas mixtures, the transport of water and released H2 in nuclear waste storage applications, etc.« less

  13. Numerical Simulations of Leakage from Underground LPG Storage Caverns

    SciTech Connect (OSTI)

    Yamamoto, Hajime; Pruess, Karsten

    2004-09-01

    To secure a stable supply of petroleum gas, underground storage caverns for liquified petroleum gas (LPG) are commonly used in many countries worldwide. Storing LPG in underground caverns requires that the surrounding rock mass remain saturated with groundwater and that the water pressure be higher than the liquid pressure inside the cavern. In previous studies, gas containment criteria for underground gas storage based on hydraulic gradient and pressure have been discussed, but these studies do not consider the physicochemical characteristics and behavior of LPG such as vaporization and dissolution in groundwater. Therefore, while these studies are very useful for designing storage caverns, they do not provide better understanding of the either the environmental effects of gas contamination or the behavior of vaporized LPG. In this study, we have performed three-phase fluid flow simulations of gas leakage from underground LPG storage caverns, using the multiphase multicomponent nonisothermal simulator TMVOC (Pruess and Battistelli, 2002), which is capable of solving the three-phase nonisothermal flow of water, gas, and a multicomponent mixture of volatile organic chemicals (VOCs) in multidimensional heterogeneous porous media. A two-dimensional cross-sectional model resembling an actual underground LPG facility in Japan was developed, and gas leakage phenomena were simulated for three different permeability models: (1) a homogeneous model, (2) a single-fault model, and (3) a heterogeneous model. In addition, the behavior of stored LPG was studied for the special case of a water curtain suddenly losing its function because of operational problems, or because of long-term effects such as clogging of boreholes. The results of the study indicate the following: (1) The water curtain system is a very powerful means for preventing gas leakage from underground storage facilities. By operating with appropriate pressure and layout, gas containment can be ensured. (2) However , in highly heterogeneous media such as fractured rock and fault zones, local flow paths within which the gas containment criterion is not satisfied could be formed. To eliminate such zones, treatments such as pre/post grouting or an additional installment of water-curtain boreholes are essential. (3) Along highly conductive features such as faults, even partially saturated zones possess certain effects that can retard or prevent gas leakage, while a fully unsaturated fault connected to the storage cavern can quickly cause a gas blowout. This possibility strongly suggests that ensuring water saturation of the rock surrounding the cavern is a very important requirement. (4) Even if an accident should suddenly impair the water curtain, the gas plume does not quickly penetrate the ground surface. In these simulations, the plume takes several months to reach the ground surface.

  14. Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dahms, Rainer N.

    2016-04-26

    We present a generalized framework for multi-component liquid injections to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically-consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear Gradient Theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determinesmore » the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data is presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense- fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely-applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

  15. Elastic-Waveform Inversion with Compressive Sensing for Sparse Seismic Data

    SciTech Connect (OSTI)

    Lin, Youzuo; Huang, Lianjie

    2015-01-26

    Accurate velocity models of compressional- and shear-waves are essential for geothermal reservoir characterization and microseismic imaging. Elastic-waveform inversion of multi-component seismic data can provide high-resolution inversion results of subsurface geophysical properties. However, the method requires seismic data acquired using dense source and receiver arrays. In practice, seismic sources and/or geophones are often sparsely distributed on the surface and/or in a borehole, such as 3D vertical seismic profiling (VSP) surveys. We develop a novel elastic-waveform inversion method with compressive sensing for inversion of sparse seismic data. We employ an alternating-minimization algorithm to solve the optimization problem of our new waveform inversion method. We validate our new method using synthetic VSP data for a geophysical model built using geologic features found at the Raft River enhanced-geothermal-system (EGS) field. We apply our method to synthetic VSP data with a sparse source array and compare the results with those obtained with a dense source array. Our numerical results demonstrate that the velocity mode ls produced with our new method using a sparse source array are almost as accurate as those obtained using a dense source array.

  16. Microstructure evolution of SiC/Al[sub 2]O[sub 3]/Al-alloy composites produced by melt oxidation

    SciTech Connect (OSTI)

    Manor, E.; Ni, Hu; Levi, C.G. . Materials Dept.); Mehrabian, R. )

    1993-07-01

    Alumina-matrix composites with and without SiC particulates have been produced by directed melt oxidation of a multicomponent Al alloy. In the more general case, the microstructure consists of three interpenetrating phases: the SiC preform, a continuous [alpha]-Al[sub 2]O[sub 3] matrix, and a network of unoxidized metal. The volume fraction of metal within the oxidation product decreases with increasing processing temperature, and its distribution is less uniform when a preform is present. The preform does not show evidence of degradation by the molten alloy, but the growth front tends to climb up the particles, increasing the oxidation area and enhancing the rate of composite formation. The total porosity of the composite was found to increase with increasing Mg content, processing temperature, and/or SiC particle size. Porosity within the channels is associated primarily with insufficient metal flow to feed the solidification shrinkage. Larger pores are common in the SiC composites and seem to evolve by encroachment of interparticle spaces by the convoluted growth front. Coarse chemical segregation of the heavily alloyed residual metal is pervasive regardless of the presence or characteristics of the preform, but can be significantly refined by increasing the cooling rate of the composite after growth.

  17. Tracking the evolution of a coherent magnetic flux rope continuously from the inner to the outer corona

    SciTech Connect (OSTI)

    Cheng, X.; Ding, M. D.; Guo, Y.; Zhang, J.; Sun, J. Q.; Li, C.; Vourlidas, A.; Liu, Y. D.; Olmedo, O.

    2014-01-01

    The magnetic flux rope (MFR) is believed to be the underlying magnetic structure of coronal mass ejections (CMEs). However, it remains unclear how an MFR evolves into and forms the multi-component structure of a CME. In this paper, we perform a comprehensive study of an extreme-ultraviolet (EUV) MFR eruption on 2013 May 22 by tracking its morphological evolution, studying its kinematics, and quantifying its thermal property. As EUV brightenings begin, the MFR starts to rise slowly and shows helical threads winding around an axis. Meanwhile, cool filamentary materials descend spirally down to the chromosphere. These features provide direct observational evidence of intrinsically helical structure of the MFR. Through detailed kinematical analysis, we find that the MFR evolution has two distinct phases: a slow rise phase and an impulsive acceleration phase. We attribute the first phase to the magnetic reconnection within the quasi-separatrix layers surrounding the MFR, and the much more energetic second phase to the fast magnetic reconnection underneath the MFR. We suggest that the transition between these two phases is caused by the torus instability. Moreover, we identify that the MFR evolves smoothly into the outer corona and appears as a coherent structure within the white-light CME volume. The MFR in the outer corona was enveloped by bright fronts that originated from plasma pile-up in front of the expanding MFR. The fronts are also associated with the preceding sheath region followed by the outmost MFR-driven shock.

  18. Modeling the impact of bubbling bed hydrodynamics on tar yield and its fluctuations during biomass fast pyrolysis

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Xiong, Qingang; Ramirez, Emilio; Pannala, Sreekanth; Daw, C. Stuart; Xu, Fei

    2015-10-09

    The impact of bubbling bed hydrodynamics on temporal variations in the exit tar yield for biomass fast pyrolysis was investigated using computational simulations of an experimental laboratory-scale reactor. A multi-fluid computational fluid dynamics model was employed to simulate the differential conservation equations in the reactor, and this was combined with a multi-component, multi-step pyrolysis kinetics scheme for biomass to account for chemical reactions. The predicted mean tar yields at the reactor exit appear to match corresponding experimental observations. Parametric studies predicted that increasing the fluidization velocity should improve the mean tar yield but increase its temporal variations. Increases in themore » mean tar yield coincide with reducing the diameter of sand particles or increasing the initial sand bed height. However, trends in tar yield variability are more complex than the trends in mean yield. The standard deviation in tar yield reaches a maximum with changes in sand particle size. As a result, the standard deviation in tar yield increases with the increases in initial bed height in freely bubbling state, while reaches a maximum in slugging state.« less

  19. Final Technical Report, DOE/ER/64323

    SciTech Connect (OSTI)

    Valocchi, Albert J. University of Illinois, Dept of Civil & Environ Engr

    2013-06-05

    The DOE SciDAC program funded a team that developed PFLOTRAN, the next-generation (â??peta-scaleâ??) massively parallel, multiphase, multicomponent reactive flow and transport code. These codes are required to improve understanding and risk management of subsurface contaminant migration and geological sequestration of carbon dioxide. The important fate and transport processes occurring in the subsurface span a wide range of spatial and temporal scales, and involve nonlinear interactions among many different chemical constituents. Due to the complexity of this problem, modeling subsurface processes normally requires simplifying assumptions. However, tools of advanced scientific computing that have been used in other areas such as energy and materials research can also help address challenging problems in the environmental and geoscience fields. The overall project was led by Los Alamos National Laboratory and included Argonne, Oak Ridge and Pacific Northwest National Laboratories, in addition to the University of Illinois. This report summarizes the results of the research done at the University of Illinois, which focused on improvements to the underlying physical and computational modeling of certain transport and mixing processes.

  20. Computational Assessment of the GT-MHR Graphite Core Support Structural Integrity in Air-Ingress Accident Condition

    SciTech Connect (OSTI)

    Jong B. Lim; Eung S. Kim; Chang H. Oh; Richard R. Schultz; David A. Petti

    2008-10-01

    The objective of this project was to perform stress analysis for graphite support structures of the General Atomics’ 600 MWth GT-MHR prismatic core design using ABAQUS ® (ver. 6.75) to assess their structural integrity in air-ingress accident conditions where the structure weakens over time due to oxidation damages. The graphite support structures of prismatic type GT-MHR was analyzed based on the change of temperature, burn-off and corrosion depth during the accident period predicted by GAMMA, a multi-dimensional gas multi-component mixture analysis code developed in the Republic of Korea (ROK)/United States (US) International –Nuclear Engineering Research Initiative (I-NERI) project. Both the loading and thermal stresses were analyzed, but the thermal stress was not significant, leaving the loading stress to be the major factor. The mechanical strengths are exceeded between 11 to 11.5 days after loss-of-coolant-accident (LOCA), corresponding to 5.5 to 6 days after the start of natural convection.

  1. A Block-Structured KIVA Program for Engines with Vertical or Canted Valves

    SciTech Connect (OSTI)

    2007-04-16

    KIVA-4 is the latest version of the series of KIVA codes. While KIVA-4 maintains the full generality of KIVA-3V, it adds the capability of computing with unstructured grids. Unstructured grids can be generated more easily than structured grids for complex geometries. The unstructured grids can be composed of a variety of elements including hexahedra, prisms, pyramids, and tetrahedra. However the numerical accuracy is less when the grid is not composed of hexahedra. KIVA-4 was developed to work with the many geometries accommodated with KIVA-3V which include 2D axisymmetric, 2D planar, 3D axisymmetric sector geometries, and full 3D geometries. KIVA-4 also features a multicomponent fuel evaporation algorithm. Many of the numerical algorithms in KIVA-3V do generalize nicely to unstructured meshes. However fundamental changes were needed in the solution of the pressure equation and the fluxing of momentum. In addition, KIVA-4 loops over cell faces to compute diffusion terms. More details can be found in Torres, D.J. and Trujillo, M.F., KIVA-4: An unstructured ALE code for compressible gas flow with sprays, Journal of Computational Physics, 2006, vol. 219, pp. 943-975. PACKAGE TESTED USING LINUX OPERATING SYSTEM. MAY BE MODIFIED TO RUN USING UNIX OR WINDOWS.

  2. Surrogate Model Development for Fuels for Advanced Combustion Engines

    SciTech Connect (OSTI)

    Anand, Krishnasamy; Ra, youngchul; Reitz, Rolf; Bunting, Bruce G

    2011-01-01

    The fuels used in internal-combustion engines are complex mixtures of a multitude of different types of hydrocarbon species. Attempting numerical simulations of combustion of real fuels with all of the hydrocarbon species included is highly unrealistic. Thus, a surrogate model approach is generally adopted, which involves choosing a few representative hydrocarbon species whose overall behavior mimics the characteristics of the target fuel. The present study proposes surrogate models for the nine fuels for advanced combustion engines (FACE) that have been developed for studying low-emission, high-efficiency advanced diesel engine concepts. The surrogate compositions for the fuels are arrived at by simulating their distillation profiles to within a maximum absolute error of 4% using a discrete multi-component (DMC) fuel model that has been incorporated in the multi-dimensional computational fluid dynamics (CFD) code, KIVA-ERC-CHEMKIN. The simulated surrogate compositions cover the range and measured concentrations of the various hydrocarbon classes present in the fuels. The fidelity of the surrogate fuel models is judged on the basis of matching their specific gravity, lower heating value, hydrogen/carbon (H/C) ratio, cetane number, and cetane index with the measured data for all nine FACE fuels.

  3. iTOUGH2 V7.0

    Energy Science and Technology Software Center (OSTI)

    2013-07-01

    iTOUGH2 (inverse TOUGH2) provides inverse modeling capabilities for TOUGH2, a simulator for multi-dimensional, multi-phase, multi-component, non-isothermal flow and transport in fractured porous media. iTOUGH2 performs sensitivity analyses, parameter estimation, and uncertainty propagation analyses in geosciences and reservoir engineering and other application areas. iTOUGH2 supports a number of different combinations of fluids and components (equation-of-state (EOS) modules). In addition, the optimization routines implemented in iTOUGH2 can also be used for sensitivity analysis, automatic model calibration, andmore » uncertainty quantification of any external code that uses text-based input and output files. iTOUGH2 solves the inverse problem by minimizing a non-linear objective function of the weighted differences between model output and the corresponding observations. Multiple minimization algorithms (derivativefree, gradient-based, and second-order; local and global) are available. iTOUGH2 also performs Latin Hypercube Monte Carlo simulations for uncertainty propagation analyses. A detailed residual and error analysis is provided. This upgrade includes (a) global sensitivity analysis methods, (b) joint hydrogeophysical inversion methods, (c) additional input features and output analyses, (d) increased forward simulation capabilities, (e) reducedorder modeling capabilities, (f) parallel execution of multicore PCs and Linux clusters, and (g) bug fixes. More details can be found at http://esd.lbl.gov/iTOUGH2 and the publications cited in Part II, H.« less

  4. Extraction of furfural with carbon dioxide

    SciTech Connect (OSTI)

    Gamse, T.; Marr, R.; Froeschl, F.; Siebenhofer, M.

    1997-01-01

    A new approach to separate furfural from aqueous waste has been investigated. Recovery of furfural and acetic acid from aqueous effluents of a paper mill has successfully been applied on an industrial scale since 1981. The process is based on the extraction of furfural and acetic acid by the solvent trooctylphosphineoxide (TOPO). Common extraction of both substances may cause the formation of resin residues. Improvement was expected by selective extraction of furfural with chlorinated hydrocarbons, but ecological reasons stopped further development of this project. The current investigation is centered in the evaluation of extraction of furfural by supercritical carbon dioxide. The influence of temperature and pressure on the extraction properties has been worked out. The investigation has considered the multi-component system furfural-acetic acid-water-carbon dioxide. Solubility of furfural in liquid and supercritical carbon dioxide has been measured, and equilibrium data for the ternary system furfural-water-CO{sub 2} as well as for the quaternary system furfural-acetic acid-water-CO{sub 2} have been determined. A high-pressure extraction column has been used for evaluation of mass transfer rates.

  5. Building Conceptual Models of Field-Scale Uranium Reactive Transport in a Dynamic Vadose Zone-Aquifer-River System

    SciTech Connect (OSTI)

    Yabusaki, Steven B.; Fang, Yilin; Waichler, Scott R.

    2008-12-04

    Subsurface simulation is being used to build, test, and couple conceptual process models to better understand controls on a 0.4 km by 1.0 km uranium plume that has persisted above the drinking water standard in the groundwater of the Hanford 300 Area over the last 15 years. At this site, uranium-contaminated sediments in the vadose zone and aquifer are subject to significant variations in water levels and velocities driven by the diurnal, weekly, seasonal, and episodic Columbia River stage dynamics. Groundwater flow reversals typically occur twice a day with significant exchange of river water and groundwater in the near-river aquifer. Mixing of the dilute solution chemistry of the river with the groundwater complicates the uranium sorption behavior as the mobility of U(VI) has been shown experimentally to be a function of pH, carbonate, calcium, and uranium. Furthermore, uranium mass transfer between solid and aqueous phases has been observed to be rate-limited in the context of the high groundwater velocities resulting from the river stage fluctuations and the highly transmissive sediments (hydraulic conductivities ~1500 m/d). One- and two-dimensional vertical cross-sectional simulations of variably-saturated flow and reactive transport, based on laboratory-derived models of distributed rate mass transfer and equilibrium multicomponent surface complexation, are used to assess uranium transport at the dynamic vadose zone aquifer interface as well as changes to uranium mobility due to incursions of river water into the aquifer.

  6. Self-assembly molecular squares with metal complexes as bridging ligands

    SciTech Connect (OSTI)

    Sun, S.S.; Silva, A.S.; Brinn, I.M.; Lees, A.J.

    2000-04-03

    Polynuclear transition metal complexes containing multichromophoric units, such as metal polypyridyl complexes, are of considerable current interest. Much attention has been paid to the synthesis of multicomponent systems that exhibit photoinduced intercomponent electron and/or energy-transfer processes and to their potential applications for photonic and electronic devices. Systems incorporating Re(I)- Ru(II)-, and Os(II)-based polypyridyl chromophores are the most commonly studied because of their favorable redox and spectroscopic characteristics. In this communication, the authors combine the concepts of self-assembly and complexes as ligands and report the preparation of a series of molecular squares with the general molecular formula [fac-Br(CO){sub 3}Re({mu}-(pyterpy){sub 2}M)]{sub 4}(PF{sub 6}){sub 8}, where pyterpy is 4{prime}-(4{prime}{double_prime}-pyridyl)-2,2{prime}:6{prime}2{double_prime}-terpyridine and M = Fe, Ru, or Os. The spectroscopic properties and a preliminary anion binding study of these novel octanuclear molecular squares are also presented.

  7. Predictive modeling of reactive wetting and metal joining.

    SciTech Connect (OSTI)

    van Swol, Frank B.

    2013-09-01

    The performance, reproducibility and reliability of metal joints are complex functions of the detailed history of physical processes involved in their creation. Prediction and control of these processes constitutes an intrinsically challenging multi-physics problem involving heating and melting a metal alloy and reactive wetting. Understanding this process requires coupling strong molecularscale chemistry at the interface with microscopic (diffusion) and macroscopic mass transport (flow) inside the liquid followed by subsequent cooling and solidification of the new metal mixture. The final joint displays compositional heterogeneity and its resulting microstructure largely determines the success or failure of the entire component. At present there exists no computational tool at Sandia that can predict the formation and success of a braze joint, as current capabilities lack the ability to capture surface/interface reactions and their effect on interface properties. This situation precludes us from implementing a proactive strategy to deal with joining problems. Here, we describe what is needed to arrive at a predictive modeling and simulation capability for multicomponent metals with complicated phase diagrams for melting and solidification, incorporating dissolutive and composition-dependent wetting.

  8. Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang

    2015-04-01

    The phase behavior of multi-component metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamic aspects of such a model ternary metallic liquid Cu40Zr51Al9 using molecular dynamics simulation with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (diffusion coefficient, relaxation times, and shear viscosity) bordered at Tx ~1300K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs in the equilibrium liquid state well above the melting temperature of the system (Tm ~ 900K), and the crossover temperature ismore » roughly twice of the glass-transition temperature (Tg). Below Tx, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a non-parametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below Tx and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter and the four-point correlation function.« less

  9. On approaches to analyze the sensitivity of simulated hydrologic fluxes to model parameters in the community land model

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bao, Jie; Hou, Zhangshuan; Huang, Maoyi; Liu, Ying

    2015-12-04

    Here, effective sensitivity analysis approaches are needed to identify important parameters or factors and their uncertainties in complex Earth system models composed of multi-phase multi-component phenomena and multiple biogeophysical-biogeochemical processes. In this study, the impacts of 10 hydrologic parameters in the Community Land Model on simulations of runoff and latent heat flux are evaluated using data from a watershed. Different metrics, including residual statistics, the Nash-Sutcliffe coefficient, and log mean square error, are used as alternative measures of the deviations between the simulated and field observed values. Four sensitivity analysis (SA) approaches, including analysis of variance based on the generalizedmore » linear model, generalized cross validation based on the multivariate adaptive regression splines model, standardized regression coefficients based on a linear regression model, and analysis of variance based on support vector machine, are investigated. Results suggest that these approaches show consistent measurement of the impacts of major hydrologic parameters on response variables, but with differences in the relative contributions, particularly for the secondary parameters. The convergence behaviors of the SA with respect to the number of sampling points are also examined with different combinations of input parameter sets and output response variables and their alternative metrics. This study helps identify the optimal SA approach, provides guidance for the calibration of the Community Land Model parameters to improve the model simulations of land surface fluxes, and approximates the magnitudes to be adjusted in the parameter values during parametric model optimization.« less

  10. On droplet combustion of biodiesel fuel mixed with diesel/alkanes in microgravity condition

    SciTech Connect (OSTI)

    Pan, Kuo-Long; Li, Je-Wei; Chen, Chien-Pei; Wang, Ching-Hua

    2009-10-15

    The burning characteristics of a biodiesel droplet mixed with diesel or alkanes such as dodecane and hexadecane were experimentally studied in a reduced-gravity environment so as to create a spherically symmetrical flame without the influence of natural convection due to buoyancy. Small droplets on the order of 500 {mu}m in diameter were initially injected via a piezoelectric technique onto the cross point intersected by two thin carbon fibers; these were prepared inside a combustion chamber that was housed in a drag shield, which was freely dropped onto a foam cushion. It was found that, for single component droplets, the tendency to form a rigid soot shell was relatively small for biodiesel fuel as compared to that exhibited by the other tested fuels. The soot created drifted away readily, showing a puffing phenomenon; this could be related to the distinct molecular structure of biodiesel leading to unique soot layers that were more vulnerable to oxidative reactivity as compared to the soot generated by diesel or alkanes. The addition of biodiesel to these more traditional fuels also presented better performance with respect to annihilating the soot shell, particularly for diesel. The burning rate generally follows that of multi-component fuels, by some means in terms of a lever rule, whereas the mixture of biodiesel and dodecane exhibits a somewhat nonlinear relation with the added fraction of dodecane. This might be related to the formation of a soot shell. (author)

  11. The high-redshift gamma-ray burst GRB 140515A

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Melandri, A.; Bernardini, M. G.; D'Avanzo, P. D.; Sanchez-Ramirez, R.; Nappo, F.; Nava, L.; Japelj, J.; de Ugarte Postigo, A.; Oates, S.; Campana, S.; et al

    2015-09-09

    High-redshift gamma-ray bursts (GRBs) offer several advantages when studying the distant Universe, providing unique information about the structure and properties of the galaxies in which they exploded. Spectroscopic identification with large ground-based telescopes has improved our knowledge of this kind of distant events. We present the multi-wavelength analysis of the high-zSwift GRB GRB 140515A (z = 6.327). The best estimate of the neutral hydrogen fraction of the intergalactic medium towards the burst is xHI ≤ 0.002. The spectral absorption lines detected for this event are the weakest lines ever observed in GRB afterglows, suggesting that GRB 140515A exploded in amore » very low-density environment. Its circum-burst medium is characterised by an average extinction (AV ~ 0.1) that seems to be typical of z ≥ 6 events. The observed multi-band light curves are explained either with a very hard injected spectrum (p = 1.7) or with a multi-component emission (p = 2.1). In the second case a long-lasting central engine activity is needed in order to explain the late time X-ray emission. Furthermore, the possible origin of GRB 140515A in a Pop III (or in a Pop II star with a local environment enriched by Pop III) massive star is unlikely.« less

  12. Experimental evidences for emittance degradation by space charge effect when using a focusing solenoid below an electron cyclotron resonance ion source

    SciTech Connect (OSTI)

    Machicoane, G.; Doleans, M.; Stetson, J.; Wu, X.; Zavodszky, P. A.

    2008-02-15

    Solenoids are widely used to provide initial focusing of beams extracted from an ion source. However, in the case of an electron cyclotron resonance (ECR) ion source, the extracted beam will usually include different ion species and for each of them a wide distribution of charge states. When such a multicomponent beam is focused by a solenoid, the ions with a Q/A larger than the beam of interest are overfocused and usually go through a waist before reaching the analyzing magnet. If the beam currents obtained for these ions are sufficient, the resulting space charge forces can significantly degrade the emittance of the beam components with a lower Q/A and result for those in a hollow beam. Using a beam viewer and an emittance-measuring device, this paper reports on experimental findings that confirm the existence of such an effect for low charge states of argon. Moreover, by changing the experimental conditions of the ECR plasma in order to modify the charge state distribution of the extracted ion beam, it is shown that the threshold where this space charge effect starts to be significant can be changed.

  13. Development of cost-effective surfactant flooding technology. Final report

    SciTech Connect (OSTI)

    Pope, G.A.; Sepehrnoori, K.

    1996-11-01

    Task 1 of this research was the development of a high-resolution, fully implicit, finite-difference, multiphase, multicomponent, compositional simulator for chemical flooding. The major physical phenomena modeled in this simulator are dispersion, heterogeneous permeability and porosity, adsorption, interfacial tension, relative permeability and capillary desaturation, compositional phase viscosity, compositional phase density and gravity effects, capillary pressure, and aqueous-oleic-microemulsion phase behavior. Polymer and its non-Newtonian rheology properties include shear-thinning viscosity, permeability reduction, inaccessible pore volume, and adsorption. Options of constant or variable space grids and time steps, constant-pressure or constant-rate well conditions, horizontal and vertical wells, and multiple slug injections are also available in the simulator. The solution scheme used in this simulator is fully implicit. The pressure equation and the mass-conservation equations are solved simultaneously for the aqueous-phase pressure and the total concentrations of each component. A third-order-in-space, second-order-in-time finite-difference method and a new total-variation-diminishing (TVD) third-order flux limiter are used that greatly reduce numerical dispersion effects. Task 2 was the optimization of surfactant flooding. The code UTCHEM was used to simulate surfactant polymer flooding.

  14. Design of Surface Micromachined Compliant MEMS

    SciTech Connect (OSTI)

    Joe Anthony Bradley

    2002-12-31

    The consideration of compliant mechanisms as Microelectromechanical Systems (MEMS) is the focus of this research endeavor. MEMS are micron to millimeter devices that combine electrical, mechanical, and information processing capabilities on the same device. These MEMS need some mechanical motion or parts that move relative to each other. This relative motion, using multiple parts, is not desired because of the assembly requirement and the friction introduced. Compliant devices limits or eliminates friction and the need for multi-component assembly. Compliant devices improve designs by creating single piece mechanisms. The purpose of this research is to validate surface micromachining as a viable fabrication process for compliant MEMS designs. Specifically, this research has sought to fabricate a micro-compliant gripper and a micro-compliant clamp to illustrate the process. While other researchers have created compliant MEMs, most have used comb-drive actuation methods and bulk micromachining processes. This research focused on fully-compliant devices that use device flexibility for motion and actuation. Validation of these compliant MEMS is achieved by structural optimization of device design and functional performance testing. This research contributes to the ongoing research in MEMS by evaluating the potential of using surface micromachining as a process for fabricating compliant micro-mechanisms.

  15. Design of Surface micromachined Compliant MEMS

    SciTech Connect (OSTI)

    Joe Anthony Bradley

    2002-08-01

    The consideration of compliant mechanisms as Microelectromechanical Systems (MEMS) is the focus of this research endeavor. MEMS are micron to millimeter devices that combine electrical, mechanical, and information processing capabilities on the same device. These MEMS need some mechanical motion or parts that move relative to each other. This relative motion, using multiple parts, is not desired because of the assembly requirement and the friction introduced. Compliant devices limits or eliminates friction and the need for multi-component assembly. Compliant devices improve designs by creating single piece mechanisms. The purpose of this research is to validate surface micromachining as a viable fabrication process for compliant MEMS designs. Specifically, this research has sought to fabricate a micro-compliant gripper and a micro-compliant clamp to illustrate the process. While other researchers have created compliant MEMS, most have used comb-drive actuation methods and bulk micromachining processes. This research focuses on fully-compliant devices that use device flexibility for motion and actuation. Validation of these compliant MEMS is achieved by structural optimization of device design and functional performance testing. This research contributes to the ongoing research in MEMS by evaluating the potential of using surface micromachining as a process for fabricating compliant micro-mechanisms.

  16. Argonoxygen dc magnetron discharge plasma probed with ion acoustic waves

    SciTech Connect (OSTI)

    Saikia, Partha, E-mail: partha.008@gmail.com; Saikia, Bipul Kumar; Goswami, Kalyan Sindhu [Centre of Plasma Physics, Institute for Plasma Research, Nazirakhat, Sonapur, Kamrup, Assam 782 402 (India); Phukan, Arindam [Madhabdev College, Narayanpur, Lakhimpur, Assam 784164 (India)

    2014-05-15

    The precise determination of the relative concentration of negative ions is very important for the optimization of magnetron sputtering processes, especially for those undertaken in a multicomponent background produced by adding electronegative gases, such as oxygen, to the discharge. The temporal behavior of an ion acoustic wave excited from a stainless steel grid inside the plasma chamber is used to determine the relative negative ion concentration in the magnetron discharge plasma. The phase velocity of the ion acoustic wave in the presence of negative ions is found to be faster than in a pure argon plasma, and the phase velocity increases with the oxygen partial pressure. Optical emission spectroscopy further confirms the increase in the oxygen negative ion density, along with a decrease in the argon positive ion density under the same discharge conditions. The relative negative ion concentration values measured by ion acoustic waves are compared with those measured by a single Langmuir probe, and a similarity in the results obtained by both techniques is observed.

  17. FULLY RESOLVED QUIET-SUN MAGNETIC FLUX TUBE OBSERVED WITH THE SUNRISE/IMAX INSTRUMENT

    SciTech Connect (OSTI)

    Lagg, A.; Solanki, S. K.; Riethmueller, T. L.; Schuessler, M.; Hirzberger, J.; Feller, A.; Borrero, J. M.; Barthol, P.; Gandorfer, A.; MartInez Pillet, V.; Bonet, J. A.; Del Toro Iniesta, J. C.; Domingo, V.; Knoelker, M.; Title, A. M.

    2010-11-10

    Until today, the small size of magnetic elements in quiet-Sun areas has required the application of indirect methods, such as the line-ratio technique or multi-component inversions, to infer their physical properties. A consistent match to the observed Stokes profiles could only be obtained by introducing a magnetic filling factor that specifies the fraction of the observed pixel filled with magnetic field. Here, we investigate the properties of a small magnetic patch in the quiet Sun observed with the IMaX magnetograph on board the balloon-borne telescope SUNRISE with unprecedented spatial resolution and low instrumental stray light. We apply an inversion technique based on the numerical solution of the radiative transfer equation to retrieve the temperature stratification and the field strength in the magnetic patch. The observations can be well reproduced with a one-component, fully magnetized atmosphere with a field strength exceeding 1 kG and a significantly enhanced temperature in the mid to upper photosphere with respect to its surroundings, consistent with semi-empirical flux tube models for plage regions. We therefore conclude that, within the framework of a simple atmospheric model, the IMaX measurements resolve the observed quiet-Sun flux tube.

  18. Additive development for ultra-clean coal slurry fuel: Final report

    SciTech Connect (OSTI)

    Berggren, M.H.; Swanson, W.W.

    1988-05-24

    AMAX performed research to develop improved quality, cost-effective dispersing additives for coal-water slurry fuels intended for high-intensity combustion systems. Dispersants were identified on the basis of coal surface characteristics and coal-dispersant interactions. Micronized samples of physically and chemically cleaned coal feedstocks from the Eastern and Midwestern regions of the United States were examined using bulk and surface analysis techniques. Utilization of coal surface and dispersant functionality was optimized through multicomponent application of additives, pH control, and control of surface oxidation. A low-cost, low-alkali, sulfur-free dextrin compound was found to be effective in enhancing dispersion when applied to the coal surfaces as a pretreatment or with conventional dispersants as a co-additive. The cleaning method and ash content had minimal direct impact on coal surface functionality. Parameters such as internal moisture, particle size, surface area, surface oxidation, and soluble ions were the primary considerations which influenced slurry loading and additive consumption. The dispersing additive packages functioned over the range of coal types and cleaning levels investigated. The preferred additives were compatible with each other, allowing for blending to optimize performance, cost, and alkali contamination. Each additive was found to be suitable for use in applications which utilize elevated-temperature fuel delivery systems. 17 refs., 8 figs., 27 tabs.

  19. On approaches to analyze the sensitivity of simulated hydrologic fluxes to model parameters in the community land model

    SciTech Connect (OSTI)

    Bao, Jie; Hou, Zhangshuan; Huang, Maoyi; Liu, Ying

    2015-12-04

    Here, effective sensitivity analysis approaches are needed to identify important parameters or factors and their uncertainties in complex Earth system models composed of multi-phase multi-component phenomena and multiple biogeophysical-biogeochemical processes. In this study, the impacts of 10 hydrologic parameters in the Community Land Model on simulations of runoff and latent heat flux are evaluated using data from a watershed. Different metrics, including residual statistics, the Nash-Sutcliffe coefficient, and log mean square error, are used as alternative measures of the deviations between the simulated and field observed values. Four sensitivity analysis (SA) approaches, including analysis of variance based on the generalized linear model, generalized cross validation based on the multivariate adaptive regression splines model, standardized regression coefficients based on a linear regression model, and analysis of variance based on support vector machine, are investigated. Results suggest that these approaches show consistent measurement of the impacts of major hydrologic parameters on response variables, but with differences in the relative contributions, particularly for the secondary parameters. The convergence behaviors of the SA with respect to the number of sampling points are also examined with different combinations of input parameter sets and output response variables and their alternative metrics. This study helps identify the optimal SA approach, provides guidance for the calibration of the Community Land Model parameters to improve the model simulations of land surface fluxes, and approximates the magnitudes to be adjusted in the parameter values during parametric model optimization.

  20. Resolving and measuring diffusion in complex interfaces: Exploring new capabilities

    SciTech Connect (OSTI)

    Alam, Todd M.

    2015-09-01

    This exploratory LDRD targeted the use of a new high resolution spectroscopic diffusion capabilities developed at Sandia to resolve transport processes at interfaces in heterogeneous polymer materials. In particular, the combination of high resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) spectroscopy with pulsed field gradient (PFG) diffusion experiments were used to directly explore interface diffusion within heterogeneous polymer composites, including measuring diffusion for individual chemical species in multi-component mixtures. Several different types of heterogeneous polymer systems were studied using these HRMAS NMR diffusion capabilities to probe the resolution limitations, determine the spatial length scales involved, and explore the general applicability to specific heterogeneous systems. The investigations pursued included a) the direct measurement of the diffusion for poly(dimethyl siloxane) polymer (PDMS) on nano-porous materials, b) measurement of penetrant diffusion in additive manufactures (3D printed) processed PDMS composites, and c) the measurement of diffusion in swollen polymers/penetrant mixtures within nano-confined aluminum oxide membranes. The NMR diffusion results obtained were encouraging and allowed for an improved understanding of diffusion and transport processes at the molecular level, while at the same time demonstrating that the spatial heterogeneity that can be resolved using HRMAS NMR PFG diffusion experiment must be larger than ~μm length scales, expect for polymer transport within nanoporous carbons where additional chemical resolution improves the resolvable heterogeneous length scale to hundreds of nm.

  1. An industrial FT-IR process gas analyzer for stack gas cems analysis

    SciTech Connect (OSTI)

    Welch, G.M.; Herman, B.E.

    1995-12-31

    This paper describes utilizing Fourier Transform Infrared (FT-IR) technology to meet and exceed EPA requirements to Continuously Monitor Carbon Monoxide (CO) and Sulfur Dioxide (SO){sub 2} in an oil refinery. The application consists of Continuous Emission Monitoring (CEMS) of two stacks from a Fluid Catalytic Cracking unit (FCCU). The discussion will follow the project from initial specifications, installation, start-up, certification results (RATA, 7 day drift), Cylinder Gas Audit (CGA) and the required maintenance. FT-IR is a powerful analytical tool suitable for measurement of stack component gases required to meet CEMS regulations, and allows simultaneous multi-component analysis of complex stack gas streams with a continuous sample stream flow through the measurement cell. The Michelson Interferometer in a unique {open_quotes}Wishbone{close_quotes} design and with a special alignment control enables standardized configuration of the analyzer for flue gas analysis. Normal stack gas pollutants: NO{sub x}, SO{sub 2}, and CO; as well as water soluble pollutants such as NH{sub 3} and HCI may be accurately determined and reported even in the presence of 0-31 Vol % water vapor concentrations (hot and wet). This FT-IR analyzer has been operating with EPA Certification in an oil refinery environment since September 1994.

  2. 2d Affine XY-Spin Model/4d Gauge Theory Duality and Deconfinement

    SciTech Connect (OSTI)

    Anber, Mohamed M.; Poppitz, Erich; Unsal, Mithat; /SLAC /Stanford U., Phys. Dept. /San Francisco State U.

    2012-08-16

    We introduce a duality between two-dimensional XY-spin models with symmetry-breaking perturbations and certain four-dimensional SU(2) and SU(2) = Z{sub 2} gauge theories, compactified on a small spatial circle R{sup 1,2} x S{sup 1}, and considered at temperatures near the deconfinement transition. In a Euclidean set up, the theory is defined on R{sup 2} x T{sup 2}. Similarly, thermal gauge theories of higher rank are dual to new families of 'affine' XY-spin models with perturbations. For rank two, these are related to models used to describe the melting of a 2d crystal with a triangular lattice. The connection is made through a multi-component electric-magnetic Coulomb gas representation for both systems. Perturbations in the spin system map to topological defects in the gauge theory, such as monopole-instantons or magnetic bions, and the vortices in the spin system map to the electrically charged W-bosons in field theory (or vice versa, depending on the duality frame). The duality permits one to use the two-dimensional technology of spin systems to study the thermal deconfinement and discrete chiral transitions in four-dimensional SU(N{sub c}) gauge theories with n{sub f} {ge} 1 adjoint Weyl fermions.

  3. ON MOLECULAR HYDROGEN FORMATION AND THE MAGNETOHYDROSTATIC EQUILIBRIUM OF SUNSPOTS

    SciTech Connect (OSTI)

    Jaeggli, S. A.; Lin, H.; Uitenbroek, H.

    2012-02-01

    We have investigated the problem of sunspot magnetohydrostatic equilibrium with comprehensive IR sunspot magnetic field survey observations of the highly sensitive Fe I lines at 15650 A and nearby OH lines. We have found that some sunspots show isothermal increases in umbral magnetic field strength which cannot be explained by the simplified sunspot model with a single-component ideal gas atmosphere assumed in previous investigations. Large sunspots universally display nonlinear increases in magnetic pressure over temperature, while small sunspots and pores display linear behavior. The formation of molecules provides a mechanism for isothermal concentration of the umbral magnetic field, and we propose that this may explain the observed rapid increase in umbral magnetic field strength relative to temperature. Existing multi-component sunspot atmospheric models predict that a significant amount of molecular hydrogen (H{sub 2}) exists in the sunspot umbra. The formation of H{sub 2} can significantly alter the thermodynamic properties of the sunspot atmosphere and may play a significant role in sunspot evolution. In addition to the survey observations, we have performed detailed chemical equilibrium calculations with full consideration of radiative transfer effects to establish OH as a proxy for H{sub 2}, and demonstrate that a significant population of H{sub 2} exists in the coolest regions of large sunspots.

  4. NMR Analysis of Methyl Groups at 100-500 kDa: Model Systems and Arp2/3 Complex

    SciTech Connect (OSTI)

    Kreishman-Deitrick, Mara; Egile, Coumaran; Hoyt, David W.; Ford, Joseph J.; Rong, Li; Rosen, Michael K.

    2003-07-01

    Large macromolecular machines are among the most important and challenging targets for structural and mechanistic analyses. Consequently, there is great interest in development of NMR methods for the study of multicomponent systems in the 50-500 kDa range. Biochemical methods also must be developed in concert to produce such systems in selectively labeled form. Here, we present 1H/13C-HSQC spectra of protonated methyl groups in a model system that mimics molecular weights up to ~560 kDa. Signals from side chain methyl groups of Ile, Leu, and Val residues are clearly detectable at correlation times up to ~330 ns. We have also developed a biochemical procedure to produce the 240 kDa, heteroheptameric Arp2/3 actin nucleation complex selectively labeled at one subunit and obtained 1H/13C-HSQC spectra of this assembly. Sensitivity in spectra of both the Arp2/3 complex and the model system indicate that methyl groups will be useful sources of information in nonsymmetric systems with molecular weights greater than 600 kDa at concentrations less than 100 μM. Methyl analyses will complement TROSY and CRINEPT analyses of amides in NMR studies of structure and molecular interactions of extremely large macromolecules and assemblies.

  5. A Block-Structured KIVA Program for Engines with Vertical or Canted Valves

    Energy Science and Technology Software Center (OSTI)

    2007-04-16

    KIVA-4 is the latest version of the series of KIVA codes. While KIVA-4 maintains the full generality of KIVA-3V, it adds the capability of computing with unstructured grids. Unstructured grids can be generated more easily than structured grids for complex geometries. The unstructured grids can be composed of a variety of elements including hexahedra, prisms, pyramids, and tetrahedra. However the numerical accuracy is less when the grid is not composed of hexahedra. KIVA-4 was developedmore » to work with the many geometries accommodated with KIVA-3V which include 2D axisymmetric, 2D planar, 3D axisymmetric sector geometries, and full 3D geometries. KIVA-4 also features a multicomponent fuel evaporation algorithm. Many of the numerical algorithms in KIVA-3V do generalize nicely to unstructured meshes. However fundamental changes were needed in the solution of the pressure equation and the fluxing of momentum. In addition, KIVA-4 loops over cell faces to compute diffusion terms. More details can be found in Torres, D.J. and Trujillo, M.F., KIVA-4: An unstructured ALE code for compressible gas flow with sprays, Journal of Computational Physics, 2006, vol. 219, pp. 943-975. PACKAGE TESTED USING LINUX OPERATING SYSTEM. MAY BE MODIFIED TO RUN USING UNIX OR WINDOWS.« less

  6. A review of basic phenomena and techniques for sputter-deposition of high temperature superconducting films

    SciTech Connect (OSTI)

    Auciello, O. North Carolina State Univ., Raleigh, NC . Dept. of Materials Science and Engineering); Ameen, M.S.; Kingon, A.I.; Lichtenwalner, D.J. . Dept. of Materials Science and Engineering); Krauss, A.R. )

    1990-01-01

    The processes involved in plasma and ion beam sputter-deposition of high temperature superconducting thin films are critically reviewed. Recent advances in the development of these techniques are discussed in relation to basic physical phenomena, specific to each technique, which must be understood before high quality films can be produced. Control of film composition is a major issue in sputter-deposition of multicomponent materials. Low temperature processing of films is a common goal for each technique, particularly in relation to integrating high temperature superconducting films with the current microelectronics technology. It has been understood for some time that for Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7} deposition, the most intensely studied high-{Tc} compound, incorporation of sufficient oxygen into the film during deposition is necessary to produce as-deposited superconducting films at relatively substrate temperatures. Recent results have shown that with the use of suitable buffer layers, high quality Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7} sputtered films can be obtained on Si substrates without the need for post-deposition anneal processing. This review is mainly focussed on issues related to sputter-deposition of Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7} thin films, although representative results concerning the bismuth and thallium based compounds are included. 143 refs., 11 figs.

  7. Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

    SciTech Connect (OSTI)

    Liu, Shi-Yu; Liu, Shiyang; Li, De-Jun; Wang, Sanwu; Guo, Jing; Shen, Yaogen

    2015-02-14

    Utilizing a combination of ab initio density-functional theory and thermodynamics formalism, we have established the microscopic mechanisms for oxidation of the binary and ternary alloy surfaces and provided a clear explanation for the experimental results of the oxidation. We construct three-dimensional surface phase diagrams (SPDs) for oxygen adsorption on three different Nb-X(110) (X = Ti, Al or Si) binary alloy surfaces. On the basis of the obtained SPDs, we conclude a general microscopic mechanism for the thermodynamic oxidation, that is, under O-rich conditions, a uniform single-phase SPD (type I) and a nonuniform double-phase SPD (type II) correspond to the sustained complete selective oxidation and the non-sustained partial selective oxidation by adding the X element, respectively. Furthermore, by revealing the framework of thermodynamics for the oxidation mechanism of ternary alloys through the comparison of the surface energies of two separated binary alloys, we provide an understanding for the selective oxidation behavior of the Nb ternary alloy surfaces. Using these general microscopic mechanisms, one could predict the oxidation behavior of any binary and multi-component alloy surfaces based on thermodynamics considerations.

  8. Nanocrystallization in spark plasma sintered Fe{sub 48}Cr{sub 15}Mo{sub 14}Y{sub 2}C{sub 15}B{sub 6} bulk amorphous alloy

    SciTech Connect (OSTI)

    Singh, Ashish; Harimkar, Sandip P.; Katakam, Shravana; Dahotre, Narendra B.; Ilavsky, Jan

    2013-08-07

    Spark plasma sintering (SPS) is evolving as an attractive process for the processing of multi-component Fe-based bulk amorphous alloys and their in-situ nanocomposites with controlled primary nanocrystallization. Extended Q-range small angle neutron scattering (EQ-SANS) analysis, complemented by x-ray diffraction and transmission electron microscopy, was performed to characterize nanocrystallization behavior of SPS sintered Fe-based bulk amorphous alloys. The SANS experiments show significant scattering for the samples sintered in the supercooled region indicating local structural/compositional changes associated with the profuse nucleation of nanoclusters (∼4 nm). For the samples spark plasma sintered near and above crystallization temperature (>653 °C), the SANS data show the formation of interference maximum indicating the formation and growth of (Fe,Cr){sub 23}C{sub 6} crystallites. The SANS data also indicate the evolution of bimodal crystallite distribution at higher sintering temperatures (above T{sub x1}). The growth of primary nanocrystallites results in impingement of concentration gradient fields (soft impingement effect), leading to non-random nucleation of crystallites near the primary crystallization.

  9. The quantum interference effects in the SC II 4247 Å line of the second solar spectrum

    SciTech Connect (OSTI)

    Smitha, H. N.; Nagendra, K. N.; Stenflo, J. O.; Bianda, M.; Ramelli, R. E-mail: knn@iiap.res.in E-mail: mbianda@irsol.ch

    2014-10-10

    The Sc II 4247 Å line formed in the chromosphere is one of the lines well known, like the Na I D{sub 2} and Ba II D{sub 2}, for its prominent triple-peak structure in Q/I and the underlying quantum interference effects governing it. In this paper, we try to study the nature of this triple-peak structure using the theory of F-state interference including the effects of partial frequency redistribution (PRD) and radiative transfer (RT). We compare our results with the observations taken in a quiet region near the solar limb. In spite of accounting for PRD and RT effects, it has not been possible to reproduce the observed triple-peak structure in Q/I. While the two wing PRD peaks (on either side of central peak) and the near wing continuum can be reproduced, the central peak is completely suppressed by the enhanced depolarization resulting from the hyperfine structure splitting. This suppression remains for all the tested widely different one-dimensional model atmospheres or for any multi-component combinations of them. While multidimensional RT effects may improve the fit to the intensity profiles, they do not appear capable of explaining the enigmatic central Q/I peak. This leads us to suspect that some aspect of quantum physics is missing.

  10. Spectral and polarization properties of photospheric emission from stratified jets

    SciTech Connect (OSTI)

    Ito, Hirotaka; Nagataki, Shigehiro; Matsumoto, Jin; Lee, Shiu-Hang; Tolstov, Alexey; Mao, Jirong; Dainotti, Maria; Mizuta, Akira

    2014-07-10

    We explore the spectral and polarization properties of photospheric emissions from stratified jets in which multiple components, separated by sharp velocity shear regions, are distributed in lateral directions. Propagation of thermal photons injected at a high optical depth region are calculated until they escape from the photosphere. It is found that the presence of the lateral structure within the jet leads to the nonthermal feature of the spectra and significant polarization signal in the resulting emission. The deviation from thermal spectra, as well as the polarization degree, tends to be enhanced as the velocity gradient in the shear region increases. In particular, we show that emissions from multicomponent jet can reproduce the typical observed spectra of gamma-ray bursts irrespective of the position of the observer when a velocity shear region is closely spaced in various lateral (θ) positions. The degree of polarization associated with the emission is significant (>few percent) at a wide range of observer angles and can be higher than 30%.

  11. Modeling the impact of bubbling bed hydrodynamics on tar yield and its fluctuations during biomass fast pyrolysis

    SciTech Connect (OSTI)

    Xiong, Qingang; Ramirez, Emilio; Pannala, Sreekanth; Daw, C. Stuart; Xu, Fei

    2015-10-09

    The impact of bubbling bed hydrodynamics on temporal variations in the exit tar yield for biomass fast pyrolysis was investigated using computational simulations of an experimental laboratory-scale reactor. A multi-fluid computational fluid dynamics model was employed to simulate the differential conservation equations in the reactor, and this was combined with a multi-component, multi-step pyrolysis kinetics scheme for biomass to account for chemical reactions. The predicted mean tar yields at the reactor exit appear to match corresponding experimental observations. Parametric studies predicted that increasing the fluidization velocity should improve the mean tar yield but increase its temporal variations. Increases in the mean tar yield coincide with reducing the diameter of sand particles or increasing the initial sand bed height. However, trends in tar yield variability are more complex than the trends in mean yield. The standard deviation in tar yield reaches a maximum with changes in sand particle size. As a result, the standard deviation in tar yield increases with the increases in initial bed height in freely bubbling state, while reaches a maximum in slugging state.

  12. Electrochemical and Antimicrobial Properties of Diamondlike Carbon-Metal Composite Films

    SciTech Connect (OSTI)

    MORRISON, M. L.; BUCHANAN, R. A.; LIAW, P. K.; BERRY, C. J.; BRIGMON, R.; RIESTER, L.; JIN, C.; NARAYAN, R. J.

    2005-05-11

    Implants containing antimicrobial metals may reduce morbidity, mortality, and healthcare costs associated with medical device-related infections. We have deposited diamondlike carbon-silver (DLC-Ag), diamondlike carbon-platinum (DLC-Pt), and diamondlike carbon-silver-platinum (DLC-AgPt) thin films using a multicomponent target pulsed laser deposition process. Transmission electron microscopy of the DLC-silver and DLC-platinum composite films revealed that the silver and platinum self-assemble into nanoparticle arrays within the diamondlike carbon matrix. The diamondlike carbon-silver film possesses hardness and Young's modulus values of 37 GPa and 331 GPa, respectively. The diamondlike carbon-metal composite films exhibited passive behavior at open-circuit potentials. Low corrosion rates were observed during testing in a phosphate-buffered saline (PBS) electrolyte. In addition, the diamondlike carbon-metal composite films were found to be immune to localized corrosion below 1000 mV (SCE). DLC-silver-platinum films demonstrated exceptional antimicrobial properties against Staphylococcus bacteria. It is believed that a galvanic couple forms between platinum and silver, which accelerates silver ion release and provides more robust antimicrobial activity. Diamondlike carbon-silver-platinum films may provide unique biological functionalities and improved lifetimes for cardiovascular, orthopaedic, biosensor, and implantable microelectromechanical systems.

  13. Cross-correlation spin noise spectroscopy of heterogeneous interacting spin systems

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Roy, Dibyendu; Yang, Luyi; Crooker, Scott A.; Sinitsyn, Nikolai A.

    2015-04-30

    Interacting multi-component spin systems are ubiquitous in nature and in the laboratory. As such, investigations of inter-species spin interactions are of vital importance. Traditionally, they are studied by experimental methods that are necessarily perturbative: e.g., by intentionally polarizing or depolarizing one spin species while detecting the response of the other(s). Here, we describe and demonstrate an alternative approach based on multi-probe spin noise spectroscopy, which can reveal inter-species spin interactions - under conditions of strict thermal equilibrium - by detecting and cross-correlating the stochastic fluctuation signals exhibited by each of the constituent spin species. Specifically, we consider a two-component spinmore » ensemble that interacts via exchange coupling, and we determine cross-correlations between their intrinsic spin fluctuations. The model is experimentally confirmed using “two-color” optical spin noise spectroscopy on a mixture of interacting Rb and Cs vapors. Noise correlations directly reveal the presence of inter-species spin exchange, without ever perturbing the system away from thermal equilibrium. These non-invasive and noise-based techniques should be generally applicable to any heterogeneous spin system in which the fluctuations of the constituent components are detectable.« less

  14. Chemical segregation in metallic glass nanowires

    SciTech Connect (OSTI)

    Zhang, Qi; Li, Mo; Li, Qi-Kai

    2014-11-21

    Nanowires made of metallic glass have been actively pursued recently due to the superb and unique properties over those of the crystalline materials. The amorphous nanowires are synthesized either at high temperature or via mechanical disruption using focused ion beam. These processes have potential to cause significant changes in structure and chemical concentration, as well as formation of defect or imperfection, but little is known to date about the possibilities and mechanisms. Here, we report chemical segregation to surfaces and its mechanisms in metallic glass nanowires made of binary Cu and Zr elements from molecular dynamics simulation. Strong concentration deviation are found in the nanowires under the conditions similar to these in experiment via focused ion beam processing, hot imprinting, and casting by rapid cooling from liquid state. Our analysis indicates that non-uniform internal stress distribution is a major cause for the chemical segregation, especially at low temperatures. Extension is discussed for this observation to multicomponent metallic glass nanowires as well as the potential applications and side effects of the composition modulation. The finding also points to the possibility of the mechanical-chemical process that may occur in different settings such as fracture, cavitation, and foams where strong internal stress is present in small length scales.

  15. The high-redshift gamma-ray burst GRB 140515A

    SciTech Connect (OSTI)

    Melandri, A.; Bernardini, M. G.; D'Avanzo, P. D.; Sanchez-Ramirez, R.; Nappo, F.; Nava, L.; Japelj, J.; de Ugarte Postigo, A.; Oates, S.; Campana, S.; Covino, S.; D'Elia, V.; Ghirlanda, G.; Gafton, E.; Ghisellini, G.; Gnedin, N.; Goldoni, P.; Gorosabel, J.; Libbrecht, T.; Malesani, D.; Salvaterra, R.; Thone, C. C.; Vergani, S. D.; Xu, D.; Tagliaferri, G.

    2015-09-09

    High-redshift gamma-ray bursts (GRBs) offer several advantages when studying the distant Universe, providing unique information about the structure and properties of the galaxies in which they exploded. Spectroscopic identification with large ground-based telescopes has improved our knowledge of this kind of distant events. We present the multi-wavelength analysis of the high-zSwift GRB GRB 140515A (z = 6.327). The best estimate of the neutral hydrogen fraction of the intergalactic medium towards the burst is xHI ≤ 0.002. The spectral absorption lines detected for this event are the weakest lines ever observed in GRB afterglows, suggesting that GRB 140515A exploded in a very low-density environment. Its circum-burst medium is characterised by an average extinction (AV ~ 0.1) that seems to be typical of z ≥ 6 events. The observed multi-band light curves are explained either with a very hard injected spectrum (p = 1.7) or with a multi-component emission (p = 2.1). In the second case a long-lasting central engine activity is needed in order to explain the late time X-ray emission. Furthermore, the possible origin of GRB 140515A in a Pop III (or in a Pop II star with a local environment enriched by Pop III) massive star is unlikely.

  16. Modelling of multi-ion-beam reactive cosputtering for metal oxide thin films

    SciTech Connect (OSTI)

    Xiao, D.Q.; Zhu, J.G.; Qian, Z.H.; Peng, W.B.; Wei, L.F.; Li, Z.S.

    1995-12-31

    Very recently a new technique named multi-ion-beam reactive cosputtering (MIBRECS) was developed for preparing multi-component metal oxide thin films. Epitaxial or highly oriented (Pb, La) TiO{sub 3} thin films sputtered from pure metals of lead, titanium and lathanium were deposited by using this technique. In order to consummate the technique and to study the mechanism of reactive cosputtering, a general model of multi-ion-beam reactive cosputtering was proposed for the first time based on the well-known gas kinetics under stable sputtering circumstances, and a computer numerical simulation of the model was carried out with the parameters adopted in the experiments. The relationships among the sputtering ratios of the targets, and the coverage ratios of simple substances and oxides of the target metals on substrate surface with the total reactive gas flux and the densities of the sputtering ion beam were obtained respectively, and the hysteresis effect of the characteristic of reactive sputtering and the interactions during multi-ion-beam reactive cosputtering processes were also obtained. The numerical simulation results are at least qualitatively in agreement with the experiments.

  17. FEHMN 1.0: Finite element heat and mass transfer code

    SciTech Connect (OSTI)

    Zyvoloski, G.; Dash, Z.; Kelkar, S.

    1991-04-01

    A computer code is described which can simulate non-isothermal multiphase multicomponent flow in porous media. It is applicable to natural-state studies of geothermal systems and ground-water flow. The equations of heat and mass transfer for multiphase flow in porous and permeable media are solved using the finite element method. The permeability and porosity of the medium are allowed to depend on pressure and temperature. The code also has provisions for movable air and water phases and noncoupled tracers; that is, tracer solutions that do not affect the heat and mass transfer solutions. The tracers can be passive or reactive. The code can simulate two-dimensional, two-dimensional radial, or three-dimensional geometries. A summary of the equations in the model and the numerical solution procedure are provided in this report. A user`s guide and sample problems are also included. The main use of FEHMN will be to assist in the understanding of flow fields in the saturated zone below the proposed Yucca Mountain Repository. 33 refs., 27 figs., 12 tabs.

  18. FEHMN 1.0: Finite element heat and mass transfer code; Revision 1

    SciTech Connect (OSTI)

    Zyvoloski, G.; Dash, Z.; Kelkar, S.

    1992-05-01

    A computer code is described which can simulate non-isothermal multi-phase multicomponent flow in porous media. It is applicable to natural-state studies of geothermal systems and groundwater flow. The equations of heat and mass transfer for multiphase flow in porous and permeable media are solved sing the finite element method. The permeability and porosity of the medium are allowed to depend on pressure and temperature. The code also has provisions for movable air and water phases and noncoupled tracers; that is, tracer solutions that do not affect the heat and mass transfer solutions. The tracers can be passive or reactive. The code can simulate two-dimensional, two-dimensional radial, or three-dimensional geometries. A summary of the equations in the model and the numerical solution procedure are provided in this report. A user`s guide and sample problems are also included. The FEHMN (Finite Element Heat and Mass Nuclear) code, described in this report, is a version of FEHM (Finite Element Heat and Mass, Zyvoloski et al., 1988) developed for the Yucca Mountain Site Characterization Project (YMP). The main use of FEHMN will be to assist in the understanding of flow fields in the saturated zone below the potential Yucca Mountain repository.

  19. Hollow cathode theory and experiment. II. A two-dimensional theoretical model of the emitter region

    SciTech Connect (OSTI)

    Mikellides, Ioannis G.; Katz, Ira; Goebel, Dan M.; Polk, James E.

    2005-12-01

    Despite their long history and wide range of applicability that includes electric propulsion, detailed understanding of the driving physics inside orificed hollow cathodes remains elusive. The theoretical complexity associated with the multicomponent fluid inside the cathode, and the difficulty of accessing empirically this region, have limited our ability to design cathodes that perform better and last longer. A two-dimensional axisymmetric theoretical model of the multispecies fluid inside an orificed hollow cathode is presented. The level of detail attained by the model is allowed by its extended system of governing equations not solved for in the past within the hollow cathode. Such detail is motivated in part by the need to quantify the effect(s) of the plasma on the emitter life, and by the need to build the foundation for future modeling that will assess erosion of the keeper plate. Results from numerical simulations of a 1.2-cm-diam cathode operating at a discharge current of 25 A and a gas flow rate of 5 SCCM show that approximately 10 A of electron current, and 3.45 A of ion current return back to the emitter surface. The total emitted electron current is 33.8 A and the peak emitter temperature is found to be 1440 K. Comparisons with the measurements suggest that anomalous heating of the plasma is possible near the orifice region. The model predicts heavy species temperatures as high as 2034 K and peak voltage drops near the emitting surface not exceeding 8 V.

  20. The cascade of reservoirs of the ``Mayak`` Plant: Case history and the first version of a computer simulator

    SciTech Connect (OSTI)

    Mironenko, M.V.; Spasennykh, M.Yu.; Polyakov, V.B.

    1994-07-01

    The improvement of the ecological conditions at waste storing reservoirs is an important task of the restoration activity at Production Association (PA) ``Mayak`` (South Urals). The radionuclides mostly {sup 90}Sr, {sup 137}Cs, and chemical pollutants deposited in the reservoir water and in the bottom sediment are very dangerous sources for the contamination of Techa River below the reservoirs and the contamination of groundwater in the surrounding formations. The spreading of radioactive contaminants has both hydrogeological and the chemical features. The thermodynamic approach used to account for physical-chemical interactions between water and the bed rocks based on Gibbs free energy minimization of multicomponent system (H-O-Ca-Mg-K-Na-S-Cl-C-Sr) permitted the authors to calculate the corresponding ionic and complex species existing in the solutions, and to characterize the processes of precipitation and dissolution. The model takes into account the input and output surface and underground water fluxes, mass exchange of the reservoir with the atmosphere, radioactive decay and water-sediment interaction including processes of the {sup 90}Sr and {sup 137}Cs sorption on the grains of the sediment and the radionuclide diffusion in the pore water. This model was used in the retrospective and prognosis calculations of radiation and hydrochemical regime of these reservoirs.

  1. A possible explanation of low energy γ-ray excess from galactic centre and Fermi bubble by a Dark Matter model with two real scalars

    SciTech Connect (OSTI)

    Modak, Kamakshya Prasad; Majumdar, Debasish

    2015-03-09

    We promote the idea of multi-component Dark Matter (DM) to explain results from both direct and indirect detection experiments. In these models as contribution of each DM candidate to relic abundance is summed up to meet WMAP/Planck measurements of Ω{sub DM}, these candidates have larger annihilation cross-sections compared to the single-component DM models. We illustrate this fact by introducing an extra scalar to the popular single real scalar DM model. We also present detailed calculations for the vacuum stability bounds, perturbative unitarity and triviality constraints on this model. As direct detection experimental results still show some conflict, we kept our options open, discussing different scenarios with different DM mass zones. In the framework of our model we make an interesting observation: the existing direct detection experiments like CDMS II, CoGeNT, CRESST II, XENON 100 or LUX together with the observation of excess low energy γ-ray from galactic centre and Fermi bubble by Fermi Gamma-ray Space Telescope (FGST) already have the capability to distinguish between different DM halo profiles.

  2. TOUGH V2.1

    Energy Science and Technology Software Center (OSTI)

    2011-06-01

    TOUGH2 is a numerical simulator for nonisothermal flows of multicomponent, multiphase fluids in one-, two-, and three-dimensional porous and fracture media. The chief applications for which TOUGH2 is designed are in geothermal reservoir engineering, nuclear waste disposal, environmental assessment and remediation, geologic carbon sequestration, and unsaturated and saturated zone hydrology. The TOUGH2 V2.1 package is an upgrade of TOUGH2 V2.0 (CR-1574) and includes the following improvements and enhancements relative to TOUGH2 V2.0: - Includes allmore » known bug fixes - The module TMVOC (CR-1820) is fully integrated - The module ECO2N (CR-2202) is fully integrated - A fluid property module ECO2M has been added, that can seamlessly model CO2 storage and leakage scenarios, including transitions between super- and sub-critical fluids, and phase changes between liquid and gaseous CO2. The TOUGH2 V2.1 package also supports all legacy fluid property modules, i.e., those packaged into TOUGH2 V2.0 (CR-1574), which includes T2VOC (CR-1254).« less

  3. Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Xiong, Qingang; Zhang, Jingchao; Wiggins, Gavin; Daw, C. Stuart; Xu, Fei

    2015-12-03

    We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting themore » reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.« less

  4. Nanoimaging to Prevent and Treat Alzheimers and Parkinsons Diseases. Scientific/Technical report

    SciTech Connect (OSTI)

    Yuri L. Lyubchenko, PhD, DSc

    2012-12-20

    This project will develop innovative approaches to characterization of the very early stages of protein aggregation that eventually can be translated to the development of early diagnostic tools and efficient treatments for Alzheimers, Parkinsons and Huntingtons diseases. Funding will be used to acquire nanoimaging technology for nanoscale imaging, manipulation and analysis of biomedical materials to develop treatments that will repair disabled proteins and cure diseases that result from protein malfunction, specifically Alzheimers and Parkinsons diseases. Expected outcomes include tests for early diagnosis and therapeutic treatments for these devastating neurological diseases. To elucidate the mechanisms of protein misfolding, we will establish an extensive program of experimental studies using a broad arsenal of advanced nanoscale and traditional techniques that will be integrated with molecular-scale modeling of protein misfolding and the nucleation of aggregate structures. To identify intracellular machinery or/and multicomponent complexes critically involved in protein misfolding, we will characterize interactions between targeted proteins and specific intracellular components or metabolites that impact on protein conformational pathways leading to protein misfolding accompanied by formation of toxic aggregated morphologies. To design innovative nanotechnology tools for the control of intracellular protein misfolding and aggregation processes, we will develop a predictive molecular scale model for intracellular protein misfolding and the formation of toxic aggregates. Verified through experimental studies, the objective is to establish an enabling foundation for the engineering of novel molecular diagnostics and therapeutics for various cellular pathologies.

  5. Effects of amines on formation of sub-3 nm particles and their subsequent growth

    SciTech Connect (OSTI)

    Yu H.; McGraw R.; Lee S.-H.

    2012-01-28

    Field observations and quantum chemical calculations suggest that amines can be important for formation of nanometer size particles. Amines and ammonia often have common atmospheric emission sources and the similar chemical and physical properties. While the effects of ammonia on aerosol nucleation have been previously investigated, laboratory studies of homogeneous nucleation involving amines are lacking. We have made kinetics studies of multicomponent nucleation (MCN) with sulfuric acid, water, ammonia and amines under conditions relevant to the atmosphere. Low concentrations of aerosol precursors were measured with chemical ionization mass spectrometers (CIMS) to provide constrained precursor concentrations needed for nucleation. Particle sizes larger than {approx}2 nm were measured with a nano-differential mobility analyzer (nano-DMA), and number concentrations of particles larger than {approx}1 nm were measured with a particle size magnifier (PSM). Our observations provide the laboratory evidence that amines indeed can participate in aerosol nucleation and growth at the molecular cluster level. The enhancement of particle number concentrations due to several atmospherically relevant amine compounds and ammonia were related to the basicity of these compounds, indicating that acid-base reactions may contribute to the formation of sub-3 nm particles.

  6. Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

    SciTech Connect (OSTI)

    Xiong, Qingang; Zhang, Jingchao; Wiggins, Gavin; Daw, C. Stuart; Xu, Fei

    2015-12-03

    We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting the reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.

  7. Quantification of initial-data uncertainty on a shock-accelerated gas cylinder

    SciTech Connect (OSTI)

    Tritschler, V. K. Avdonin, A.; Hickel, S.; Hu, X. Y.; Adams, N. A.

    2014-02-15

    We quantify initial-data uncertainties on a shock accelerated heavy-gas cylinder by two-dimensional well-resolved direct numerical simulations. A high-resolution compressible multicomponent flow simulation model is coupled with a polynomial chaos expansion to propagate the initial-data uncertainties to the output quantities of interest. The initial flow configuration follows previous experimental and numerical works of the shock accelerated heavy-gas cylinder. We investigate three main initial-data uncertainties, (i) shock Mach number, (ii) contamination of SF{sub 6} with acetone, and (iii) initial deviations of the heavy-gas region from a perfect cylindrical shape. The impact of initial-data uncertainties on the mixing process is examined. The results suggest that the mixing process is highly sensitive to input variations of shock Mach number and acetone contamination. Additionally, our results indicate that the measured shock Mach number in the experiment of Tomkins et al. [An experimental investigation of mixing mechanisms in shock-accelerated flow, J. Fluid. Mech. 611, 131 (2008)] and the estimated contamination of the SF{sub 6} region with acetone [S. K. Shankar, S. Kawai, and S. K. Lele, Two-dimensional viscous flow simulation of a shock accelerated heavy gas cylinder, Phys. Fluids 23, 024102 (2011)] exhibit deviations from those that lead to best agreement between our simulations and the experiment in terms of overall flow evolution.

  8. An Internal Coaxial Cable Electrical Connector For Use In Downhole Tools

    DOE Patents [OSTI]

    Hall, David R.; Hall, Jr., H. Tracy; Pixton, David S.; Dahlgren, Scott; Fox, Joe; Sneddon, Cameron; Briscoe, Michael

    2005-09-20

    A seal for a coaxial cable electrical connector more specifically an internal seal for a coaxial cable connector placed within a coaxial cable and its constituent components. A coaxial cable connector is in electrical communcation with an inductive transformer and a coaxial cable. The connector is in electrical communication with the outer housing of the inductive transformer. A generally coaxial center conductor, a portion of which could be the coil in the inductive transformer, passes through the connector, is electrically insulated from the connector, and is in electrical communication with the conductive core of the coaxial cable. The electrically insulating material also doubles as a seal to safegaurd against penetration of fluid, thus protecting against shorting out of the electrical connection. The seal is a multi-component seal, which is pre-compressed to a desired pressure rating. The coaxial cable and inductive transformer are disposed within downhole tools to transmit electrical signals between downhole tools within a drill string. The internal coaxial cable connector and its attendant seal can be used in a plurality of downhole tools, such as sections of pipe in a drill string, drill collars, heavy weight drill pipe, and jars.

  9. The high-redshift gamma-ray burst GRB 140515A

    SciTech Connect (OSTI)

    Melandri, A.; Bernardini, M. G.; D'Avanzo, P. D.; Sanchez-Ramirez, R.; Nappo, F.; Nava, L.; Japelj, J.; de Ugarte Postigo, A.; Oates, S.; Campana, S.; Covino, S.; D'Elia, V.; Ghirlanda, G.; Gafton, E.; Ghisellini, G.; Gnedin, N.; Goldoni, P.; Gorosabel, J.; Libbrecht, T.; Malesani, D.; Salvaterra, R.; Thone, C. C.; Vergani, S. D.; Xu, D.; Tagliaferri, G.

    2015-09-09

    High-redshift gamma-ray bursts (GRBs) offer several advantages when studying the distant Universe, providing unique information about the structure and properties of the galaxies in which they exploded. Spectroscopic identification with large ground-based telescopes has improved our knowledge of this kind of distant events. We present the multi-wavelength analysis of the high-zSwift GRB GRB 140515A (z = 6.327). The best estimate of the neutral hydrogen fraction of the intergalactic medium towards the burst is xHI ? 0.002. The spectral absorption lines detected for this event are the weakest lines ever observed in GRB afterglows, suggesting that GRB 140515A exploded in a very low-density environment. Its circum-burst medium is characterised by an average extinction (AV ~ 0.1) that seems to be typical of z ? 6 events. The observed multi-band light curves are explained either with a very hard injected spectrum (p = 1.7) or with a multi-component emission (p = 2.1). In the second case a long-lasting central engine activity is needed in order to explain the late time X-ray emission. Furthermore, the possible origin of GRB 140515A in a Pop III (or in a Pop II star with a local environment enriched by Pop III) massive star is unlikely.

  10. COMPOSITE SPECTRA IN MERGING U/LIRGs CAUSED BY SHOCKS

    SciTech Connect (OSTI)

    Rich, J. A.; Kewley, L. J.; Dopita, M. A.

    2014-01-20

    We present a key result from our optical integral field spectroscopic survey of 27 nearby ultraluminous and luminous infrared galaxies (U/LIRGs) from the Great Observatory All-Sky LIRG Survey. Using spatially resolved multi-component emission line fitting to trace the emission line ratios and velocity dispersion of the ionized gas, we quantify for the first time the widespread shock ionization in gas-rich merging U/LIRGs. Our results show a fractional contribution to the total observed Hα flux from radiative shocks increasing from a few percent during early merger stages to upward of 60% of the observed optical emission line flux in late-stage mergers. We compare our resolved spectroscopy to nuclear spectra and find that 3/4 of the galaxies in our sample that would be classified as ''composite'' based on optical spectroscopy are primarily characterized by a combination of star formation and merger-driven shocks. Our results have important implications for the interpretation of ''composite'' rest-frame optical spectra of U/LIRGs as starburst+active galactic nucleus (AGN), as the shock emission combined with star formation can mimic ''composite'' optical spectra in the absence of any contribution from an AGN.

  11. Synergetic effects of II-VI sensitization upon TiO{sub 2} for photoelectrochemical water splitting; a tri-layered structured scheme

    SciTech Connect (OSTI)

    Mumtaz, Asad; Mohamed, Norani Muti

    2014-10-24

    World's energy demands are growing on a higher scale increasing the need of more reliable and long term renewable energy resources. Efficient photo-electrochemical (PEC) devices based on novel nano-structured designs for solar-hydrogen generation need to be developed. This study provides an insight of the tri-layered-TiO2 based nanostructures. Observing the mechanism of hydrogen production, the comparison of the structural order during the synthesis is pronounced. The sequence in the tri-layered structure affects the photogenerated electron (e{sup −}) and hole (h{sup +}) pair transfer and separation. It is also discussed that not only the semiconductors band gaps alignment is important with respect to the water redox potential but also the interfacial regions. Quasi-Fermi-level adjustment at the interfacial regions plays a key role in deciding the solar to hydrogen efficiency. More efficient multicomponent semiconductor nano-design (MCSN) could be developed with the approach given in this study.

  12. Method of and apparatus for measuring vapor density

    DOE Patents [OSTI]

    Nelson, Loren D. (Morrison, CO); Cerni, Todd A. (Littleton, CO)

    1989-01-01

    Apparatus and method determine the concentration of an individual component, such as water vapor, of a multi-component mixture, such as a gaseous mixture for cooling a nuclear reactor. A hygrometer apparatus includes an infrared source for producing a broadband infrared energy beam that includes a strong water vapor absorption band and a weak water vapor absorption region. The beam is chopped to select infrared pulses. A temporally first pulse has a wavelength in the weakly absorbing region, a temporally second pulse has a wavelength in the strong band and a temporally third pulse has a wavlength in the weakly absorbing region. A fourth reference pulse representing background radiation is interposed in such chopped pulses. An indium arsenide infrared sensor is responsive to the pulses for generating an output signal in proportion to: ##EQU1## where N1 is proportional to the transmission through the sample of the first signal, N4 is related to the background radiation, and [K2 (N2-N4)+K3 (N3-N4)] is the time-weighted average of the transmission through the sample of the second and third pulses applicable at the time of the second pulse, with the reference pulse N4 being subtracted in each case to render the ratio independent of variations in the background radiation.

  13. Method of and apparatus for measuring vapor density

    DOE Patents [OSTI]

    Nelson, L.D.; Cerni, T.A.

    1989-10-17

    Apparatus and method are disclosed which determine the concentration of an individual component, such as water vapor, of a multi-component mixture, such as a gaseous mixture for cooling a nuclear reactor. A hygrometer apparatus includes an infrared source for producing a broadband infrared energy beam that includes a strong water vapor absorption band and a weak water vapor absorption region. The beam is chopped to select infrared pulses. A temporally first pulse has a wavelength in the weakly absorbing region, a temporally second pulse has a wavelength in the strong band and a temporally third pulse has a wavelength in the weakly absorbing region. A fourth reference pulse representing background radiation is interposed in such chopped pulses. An indium arsenide infrared sensor is responsive to the pulses for generating an output signal in proportion to an equation given in the patent where N1 is proportional to the transmission through the sample of the first signal, N4 is related to the background radiation, and [K2 (N2-N4) + K3 (N3-N4)] is the time-weighted average of the transmission through the sample of the second and third pulses applicable at the time of the second pulse, with the reference pulse N4 being subtracted in each case to render the ratio independent of variations in the background radiation. 11 figs.

  14. On the origin of porphyritic chondrules

    SciTech Connect (OSTI)

    Blander, M.; Unger, L.; Pelton, A.; Ericksson, G.

    1994-05-01

    A computer program for the complex equilibria in a cooling nebular gas was used to explore a possible origin of porphyritic chondrules, the major class of chondrules in chondritic meteorites. It uses a method of accurately calculating the thermodynamic properties of molten multicomponent aluminosilicates, which deduces the silicate condensates vs temperature and pressure of a nebular gas. This program is coupled with a chemical equilibrium algorithm for systems with at least 1000 chemical species; it has a data base of over 5000 solid, liquid, and gaseous species. Results are metastable subcooled liquid aluminoscilicates with compositions resembling types IA and II porphyritic chondrules at two different temperatures at any pressure between 10{sup {minus}2} and 1 (or possibly 10{sup {minus}3} to 5) atm. The different types of chondrules (types I, II, III) could have been produced from the same gas and do not need a different gas for each apparent oxidation state; thus, the difficulty of current models for making porphyritic chondrules by reheating different solids to just below their liquidus temperatures in different locations is not necessary. Initiation of a stage of crystallization just below liquidus is part of the natural crystallization (recalescence) process from metastable subcooled liquidus and does not require an improbably heating mechanism. 2 tabs.

  15. Geochronology and Geomorphology of the Pioneer Archaeological Site (10BT676), Upper Snake River Plain, Idaho

    SciTech Connect (OSTI)

    Keene, Joshua L.

    2015-04-01

    The Pioneer site in southeastern Idaho, an open-air, stratified, multi-component archaeological locality on the upper Snake River Plain, provides an ideal situation for understanding the geomorphic history of the Big Lost River drainage system. We conducted a block excavation with the goal of understanding the geochronological context of both cultural and geomorphological components at the site. The results of this study show a sequence of five soil formation episodes forming three terraces beginning prior to 7200 cal yr BP and lasting until the historic period, preserving one cultural component dated to ~3800 cal yr BP and multiple components dating to the last 800 cal yr BP. In addition, periods of deposition and stability at Pioneer indicate climate fluctuation during the middle Holocene (~7200-3800 cal yr BP), minimal deposition during the late Holocene, and a period of increased deposition potentially linked to the Little Ice Age. In addition, evidence for a high-energy erosion event dated to ~3800 cal yr BP suggest a catastrophic flood event during the middle Holocene that may correlate with volcanic activity at the Craters of the Moon lava fields to the northwest. This study provides a model for the study of alluvial terrace formations in arid environments and their potential to preserve stratified archaeological deposits.

  16. P3HT/PCBM Bulk Heterojunction Organic Photovoltaics. Correlating Efficiency and Morphology

    SciTech Connect (OSTI)

    Chen, Dian; Nakahara, Atsuhiro; Wei, Dongguang; Nordlund, Dennis; Russell, Thomas P.

    2010-12-21

    Controlling thin film morphology is key in optimizing the efficiency of polymer-based photovoltaic (PV) devices. We show that morphology and interfacial behavior of the multicomponent active layers confined between electrodes are strongly influenced by the preparation conditions. Here, we provide detailed descriptions of the morphologies and interfacial behavior in thin film mixtures of regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl C61-butyric acid methyl ester (PCBM), a typical active layer in a polymer-based PV device, in contact with an anode layer of PEDOT-PSS and either unconfined or confined by an Al cathode during thermal treatment. Small angle neutron scattering and electron microscopy show that a nanoscopic, bicontinuous morphology develops within seconds of annealing at 150 C and coarsens slightly with further annealing. P3HT and PCBM are shown to be highly miscible, to exhibit a rapid, unusual interdiffusion, and to display a preferential segregation of one component to the electrode interfaces. The ultimate morphology is related to device efficiency.

  17. Combined heat and mass transfer device for improving separation process

    DOE Patents [OSTI]

    Tran, Thanh Nhon

    1999-01-01

    A two-phase small channel heat exchange matrix simultaneously provides for heat transfer and mass transfer between the liquid and vapor phases of a multi-component mixture at a single, predetermined location within a separation column, significantly improving the thermodynamic efficiency of the separation process. The small channel heat exchange matrix is composed of a series of channels having a hydraulic diameter no greater than 5.0 millimeters for conducting a two-phase coolant. In operation, the matrix provides the liquid-vapor contacting surfaces within the separation column, such that heat and mass are transferred simultaneously between the liquid and vapor phases. The two-phase coolant allows for a uniform heat transfer coefficient to be maintained along the length of the channels and across the surface of the matrix. Preferably, a perforated, concave sheet connects each channel to an adjacent channel to facilitate the flow of the liquid and vapor phases within the column and to increase the liquid-vapor contacting surface area.

  18. Combined heat and mass transfer device for improving separation process

    DOE Patents [OSTI]

    Tran, T.N.

    1999-08-24

    A two-phase small channel heat exchange matrix simultaneously provides for heat transfer and mass transfer between the liquid and vapor phases of a multi-component mixture at a single, predetermined location within a separation column, significantly improving the thermodynamic efficiency of the separation process. The small channel heat exchange matrix is composed of a series of channels having a hydraulic diameter no greater than 5.0 millimeters for conducting a two-phase coolant. In operation, the matrix provides the liquid-vapor contacting surfaces within the separation column, such that heat and mass are transferred simultaneously between the liquid and vapor phases. The two-phase coolant allows for a uniform heat transfer coefficient to be maintained along the length of the channels and across the surface of the matrix. Preferably, a perforated, concave sheet connects each channel to an adjacent channel to facilitate the flow of the liquid and vapor phases within the column and to increase the liquid-vapor contacting surface area. 12 figs.

  19. Life Extension Program for the Modular Caustic Side Solvent Extraction Unit at Savannah River Site - 13179

    SciTech Connect (OSTI)

    Samadi, Azadeh

    2013-07-01

    Caustic Side Solvent Extraction (CSSX) is currently used at the U.S. Department of Energy (DOE) Savannah River Site (SRS) for removal of cesium from the high-level salt-wastes stored in underground tanks. Currently, the Actinide Removal Process (ARP) and the CSSX process are deployed in the (ARP)/Modular CSSX Unit (MCU), to process salt waste for permanent disposition. The CSSX technology utilizes a multi-component organic solvent and annular centrifugal contactors to extract cesium from alkaline salt waste. The original plant was permitted for a three year design life; however, given the successful operation of the plant, a life extension program was completed to continue operations. The program included detailed engineering analyses of the life-expectancy of passive and active components, resulting in component replacement and/or maintenance and monitoring program improvements. The program also included a review of the operations and resulted in a series of operational improvements. Since the improvements have been made, an accelerated processing rate has been demonstrated. In addition, plans for instituting a next-generation solvent are in place and will enhance the decontamination factors. (author)

  20. Temperature Effects on seepage Fluid Compositions at Yucca Mountain

    SciTech Connect (OSTI)

    Nicolas Spycher; Eric Sonnenthal

    2001-06-01

    This project investigated the effect of two repository operating temperature modes on coupled thermal, hydrological, and chemical processes around potential nuclear waste-emplacement tunnels (drifts) at Yucca Mountain, Nevada. The main objective of this study was to evaluate the composition of fluids (water and gas) that could enter the drifts, because these data directly relate to the performance of waste canisters and other in-drift engineered systems over the life of the potential repository. Multicomponent reactive transport simulations were performed using TOUGHREACT, initially written by T. Xu and K. Pruess at LBNL and modified here to handle high-temperature and boiling environments. Two repository operating temperature modes were investigated: (1) a ''high-temperature'' mode, which considered a short preclosure ventilation period (50 years) and gave rise to above-boiling temperatures in rocks around the drift for hundreds of years, and (2) a ''low-temperature'' mode with a smaller heat load and longer preclosure ventilation (300 years), yielding temperatures at the surface of the waste package below 85 C (a design threshold) and thus below boiling conditions. Simulations under ambient conditions (no heat load) were also conducted to serve as a baseline for comparing results of thermal-loading simulations.

  1. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

    SciTech Connect (OSTI)

    Morgan, Dane; Yang, Yong Austin

    2013-10-28

    The process of fuel recycling is central to the Advanced Fuel Cycle Initiative (AFCI), where plutonium and the minor actinides (MA) Am, Np, and Cm are extracted from spent fuel and fabricated into new fuel for a fast reactor. Metallic alloys of U-Pu-Zr-MA are leading candidates for fast reactor fuels and are the current basis for fast spectrum metal fuels in a fully recycled closed fuel cycle. Safe and optimal use of these fuels will require knowledge of their multicomponent phase stability and thermodynamics (Gibbs free energies). In additional to their use as nuclear fuels, U-Pu-Zr-MA contain elements and alloy phases that pose fundamental questions about electronic structure and energetics at the forefront of modern many-body electron theory. This project will validate state-of-the-art electronic structure approaches for these alloys and use the resulting energetics to model U-Pu-Zr-MA phase stability. In order to keep the work scope practical, researchers will focus on only U-Pu-Zr-{Np,Am}, leaving Cm for later study. The overall objectives of this project are to: Provide a thermodynamic model for U-Pu-Zr-MA for improving and controlling reactor fuels; and, Develop and validate an ab initio approach for predicting actinide alloy energetics for thermodynamic modeling.

  2. Unsaturated Groundwater and Heat Transport Model

    Energy Science and Technology Software Center (OSTI)

    2008-05-15

    TOUGH2-MP is a massive parallel version of the TOUGH2 Code, designed for computationally efficient parallel simulation of isothermal and nonisothermal flows of multicomponent, multiphase fluids in one, two, and three-dimensional porous and fractured media. The code runs on computers with parallel architecture or clusters and can be used for applications, such as radioactive waste disposal, CO2 geological sequestration, environmental assessment and remediation, reservoir engineering, and groundwater hydrology. The parallel simulator has achieved orders-of-the-magnitude improvement inmore » computational time and/or modeling problem size. The parallel simulator uses fully implicit time differencing and solves large, sparse linear systems arising from discretization of the partial differential equations for mass and energy balance. A domain decomposition approach is adopted for multiphase flow simulations with coarse- granularity parallel computation. Current version of TOUGH2-MP includes following modules: EOS1, EOS2, EOS3, EOS4, EOS5, EOS7, EOS7R, E0S8, EOS9, ECO2N, EWASG, and T2R3D.« less

  3. Method and apparatus for the selective separation of gaseous coal gasification products by pressure swing adsorption

    DOE Patents [OSTI]

    Ghate, M.R.; Yang, R.T.

    1985-10-03

    Bulk separation of the gaseous components of multi-component gases provided by the gasification of coal including hydrogen, carbon monoxide, methane, and acid gases (carbon dioxide plus hydrogen sulfide) are selectively adsorbed by a pressure swing adsorption technique using activated carbon zeolite or a combination thereof as the adsorbent. By charging a column containing the adsorbent with a gas mixture and pressurizing the column to a pressure sufficient to cause the adsorption of the gases and then reducing the partial pressure of the contents of the column, the gases are selectively and sequentially desorbed. Hydrogen, the least absorbable gas of the gaseous mixture, is the first gas to be desorbed and is removed from the column in a co-current direction followed by the carbon monoxide, hydrogen and methane. With the pressure in the column reduced to about atmospheric pressure the column is evacuated in a countercurrent direction to remove the acid gases from the column. The present invention is particularly advantageous as a producer of high purity hydrogen from gaseous products of coal gasification and as an acid gas scrubber. 2 figs., 2 tabs.

  4. Method and apparatus for the selective separation of gaseous coal gasification products by pressure swing adsorption

    DOE Patents [OSTI]

    Ghate, Madhav R.; Yang, Ralph T.

    1987-01-01

    Bulk separation of the gaseous components of multi-component gases provided by the gasification of coal including hydrogen, carbon monoxide, methane, and acid gases (carbon dioxide plus hydrogen sulfide) are selectively adsorbed by a pressure swing adsorption technique using activated carbon, zeolite or a combination thereof as the adsorbent. By charging a column containing the adsorbent with a gas mixture and pressurizing the column to a pressure sufficient to cause the adsorption of the gases and then reducing the partial pressure of the contents of the column, the gases are selectively and sequentially desorbed. Hydrogen, the least absorbable gas of the gaseous mixture, is the first gas to be desorbed and is removed from the column in a co-current direction followed by the carbon monoxide, hydrogen and methane. With the pressure in the column reduced to about atmospheric pressure the column is evacuated in a countercurrent direction to remove the acid gases from the column. The present invention is particularly advantageous as a producer of high parity hydrogen from gaseous products of coal gasification and as an acid gas scrubber.

  5. First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1?xSrxCo1?yFeyO3?? Perovskites

    SciTech Connect (OSTI)

    Merkle, Rotraut; Mastrikov, Yuri; Kotomin, Eugene Alexej; Kukla, Maija M.; Maier, Joachim

    2011-12-28

    Based on first principles DFT calculations, we analyze oxygen vacancy formation and migration energies as a function of chemical composition in complex multicomponent (Ba,Sr)(Co,Fe)O3?? perovskites which are candidate materials for SOFC cathodes and permeation membranes. The atomic relaxation, electronic charge redistribution and energies of the transition states of oxygen migration are compared for several perovskites to elucidate the atomistic reason for the exceptionally low migration barrier in Ba0.5Sr0.5Co0.8Fe0.2O3?? that was previously determined experimentally. The critical comparison of Ba1?xSrxCo1?yFeyO3?? perovskites with different cation compositions and arrangements shows that in addition to the geometric constraints the electronic structure plays a considerable role for the height of the oxygen migration barrier in these materials. These findings help understand advantages and limitations of the fast oxygen permeation and exchange properties of Ba0.5Sr0.5Co0.8Fe0.2O3??.

  6. Multifunctional (NOx/CO/O2) Solid-State Sensors For Coal Combustion Control

    SciTech Connect (OSTI)

    Eric D. Wachsman

    2006-12-31

    Solid-state sensors were developed for coal combustion control and the understanding of sensing mechanisms was advanced. Several semiconducting metal oxides (p-type and n-type) were used to fabricate sensor electrodes. The adsorption/desorption characteristics and catalytic activities of these materials were measured with Temperature Programmed Desorption (TPD) and Temperature Programmed Reaction (TPR) experiments. The sensitivity, selectivity, and response time of these sensors were measured for steps of NO, NO{sub 2}, CO, CO{sub 2}, O{sub 2}, and H{sub 2}O vapor in simple N{sub 2}-balanced and multi-component, simulated combustion-exhaust streams. The role of electrode microstructure and fabrication parameters on sensing performance was investigated. Proof for the proposed sensing mechanism, Differential Electrode Equilibria, was demonstrated by relating the sensing behavior (sensitivities and cross-sensitivities) of the various electrode materials to their gas adsorption/desorption behaviors and catalytic activities. A multifunctional sensor array consisting of three sensing electrodes and an integrated heater and temperature sensors was fabricated with tape-casting and screen-printing and its NO{sub x} sensing performance was measured. The multifunctional sensor demonstrated it was possible to measure NO{sub 2} independent of NO by locally heating one of the sensing electrodes. The sensor technology was licensed to Fuel FX International, Inc. Fuel FX has obtained investor funding and is developing prototype sensors as a first step in their commercialization strategy for this technology.

  7. Inkjet Deposition of Layer-by-Layer Assembled Films

    SciTech Connect (OSTI)

    Andres, C. M.; Kotov, Nicholas A.

    2010-09-23

    Layer-by-layer assembly (LBL) can create advanced composites with exceptional properties unavailable by other means, but the laborious deposition process and multiple dipping cycles hamper their utilization in microtechnologies and electronics. Multiple rinse steps provide both structural control and thermodynamic stability to LBL multilayers, but they significantly limit their practical applications and contribute significantly to the processing time and waste. Here we demonstrate that by employing inkjet technology one can deliver the necessary quantities of LBL components required for film buildup without excess, eliminating the need for repetitive rinsing steps. This feature differentiates this approach from all other recognized LBL modalities. Using a model system of negatively charged gold nanoparticles and positively charged poly(diallyldimethylammonium) chloride, the material stability, nanoscale control over thickness, and particle coverage offered by the inkjet LBL technique are shown to be equal or better than the case of multilayers made with traditional dipping cycles. The opportunity for fast deposition of complex metallic patterns using a simple inkjet printer is also shown. The additive nature of LBL deposition based on the formation of insoluble nanoparticle-polyelectrolyte complexes of various compositions provides an excellent opportunity for versatile, multicomponent, and noncontact patterning for the simple production of stratified patterns that are much needed in advanced devices.

  8. Radiation behavior of high-entropy alloys for advanced reactors. Final report

    SciTech Connect (OSTI)

    Liaw, Peter K.; Egami, Takeshi; Zhang, Chuan; Zhang, Fan; Zhang, Yanwen

    2015-04-30

    In the first task, we have demonstrated the radiation damage and the recrystallization behaviors in multicomponent alloys through molecular-dynamics simulations. It is found that by alloying with atoms of different sizes, the atomic-level strain increases, and the propensity of the radiation-induced crystalline to amorphous transition increases as the defects cluster in the cascade body. Recrystallization of the radiation induced supercooled or glass regions show that by tuning the composition and the equilibrium temperature, the multicomponent alloys can be healed. The crystalline-amorphous-crystalline transitions predict the potential high radiation resistance in multicomponent alloys. In the second task, three types of high-entropy alloys (HEAs) were fabricated from AlCoCrFeNi and AlCuCrFeNi quinary alloys. Hardness and reduced contact modulus were measured using nanoindentation tests. Heavy ion irradiation were performed using 10 MeV gold and 5 MeV nickel to study radiation effects. Al0.5CrCuFeNi2 shows phase separation upon the presence of copper. Both hardness and contact modulus exhibit the same trend as increasing the applied load, and it indicates that excessive free volume may alter the growth rate of the plastic zone. The as-cast Al0.1CoCrFeNi specimen undergone the hot isostatic pressing (HIP) process and steady cooling rate which mitigate the quenching effect. The swelling behavior was characterized by the atomic force microscopy (AFM), and the swelling rate is approximately 0.02% dpa. Selected area diffraction (SAD) patters show irradiation-induced amorphization throughout the ion projected range. Within the peak damage region, an amorpous ring is observed, and a mixture of amorphous/ crystalline structure at deeper depth is found. The Al0.3CoCrFeNi HEAs shows good radiation resistance up to 60 peak dpa. No voids or dislocations are observed. The crystal structures remain face-centered-cubic (FCC) before and after 5 MeV Ni irradiation. Higher dpa might be required to study defects formation mechanisms. In the third task, all the constituent binary and ternary systems of the Al-Co-Cr-Fe-Ni system were thermodynamically modeled within the whole composition range. Comparisons between the calculated phase diagrams and literature data are in good agreement. The multi-component thermodynamic database of the Al-Co-Cr-Fe-Ni system was then obtained via extrapolation. The current Al-Co-Cr-Fe-Ni thermodynamic database enables us to carry out the calculations of phase diagrams, which can be used as useful guidelines to identify the Al-Co-Cr-Fe-Ni HEAs with desirable microstructures. In the fourth task, we discuss how as-cast and homogenized phases can be identified, what phases are usually found in the as-cast and homogenized conditions, and what the thermodynamics and kinetics of phase transformations are in the AlCoCrFeNi HEA. The microstructure and phase composition were studied in as-cast and homogenized conditions. It showed the dendritrical structure in the as-cast condition consisting primarily of a nano-lamellar mixture of A2 [disorder body-centered-cubic (BCC)] and B2 (ordered BCC) phases, in addition to a very small amount of A1 [disorder face-centered-cubic (FCC)] phases. The homogenization heat treatment resulted in an increase in the volume fraction of the A1 phase and formation of a Sigma phase. Tensile properties in as-cast and homogenized conditions are reported at 700 °C. Thermodynamic modeling of non-equilibrium and equilibrium phase diagrams for the AlCoCrFeNi HEA gave good agreement with the experimental observations of the phase contents. The reasons for the improvement of ductility after the heat treatment are discussed.

  9. SEPARATION OF OVERLAPPED ELECTROCHEMICAL PEAKS USING THE KALMAN FILTER

    SciTech Connect (OSTI)

    Brown, T.F.; Brown, S.D.

    1981-01-01

    A major limitation in the use of electrochemical techniques for the quantitative analysis of mixtures is the difficulty of resolving overlapped peaks. This problem is further complicated by the low signal-to-noise ratios often encountered in trace analysis and by the use of electrochemical techniques that produce broad, asymmetric waveforms. This paper demonstrates the use of the Kalman Filter for multi-component analysis of linear sweep voltammograms. Even with the broad, asymmetric LSV waveform, synthetic data runs show that a peak separation of as little as 2.5 mV is sufficient for peak deconvolution in the presence of random noise. Besides separating overlapped peaks, the methods also filters the noise from the signal and can be used to separate the capacitive current component from the faradaic current component. The method is validated further using the Cd(II)/In(III) and Cd(II)/In(III)/Pb(II) systems which show peak separations of 40 to 200 mV. The use of the techniques with two other voltammetric waveforms is also demonstrated.

  10. CALIBRATING C-IV-BASED BLACK HOLE MASS ESTIMATORS

    SciTech Connect (OSTI)

    Park, Daeseong; Woo, Jong-Hak; Shin, Jaejin [Astronomy Program, Department of Physics and Astronomy, Seoul National University, Seoul 151-742 (Korea, Republic of); Denney, Kelly D., E-mail: pds2001@astro.snu.ac.kr, E-mail: woo@astro.snu.ac.kr, E-mail: jjshin@astro.snu.ac.kr, E-mail: kelly@dark-cosmology.dk [Dark Cosmology Centre, Niels Bohr Institute, Juliane Maries Vej 30, DK-2100 Copenhagen O (Denmark)

    2013-06-20

    We present the single-epoch black hole mass estimators based on the C IV {lambda}1549 broad emission line, using the updated sample of the reverberation-mapped active galactic nuclei and high-quality UV spectra. By performing multi-component spectral fitting analysis, we measure the C IV line widths (FWHM{sub C{sub IV}} and line dispersion, {sigma}{sub C{sub IV}}) and the continuum luminosity at 1350 A (L{sub 1350}) to calibrate the C-IV-based mass estimators. By comparing with the H{beta} reverberation-based masses, we provide new mass estimators with the best-fit relationships, i.e., M{sub BH}{proportional_to}L{sub 1350}{sup 0.50{+-}0.07}{sigma}{sub C{sub IV}{sup 2}} and M{sub BH}{proportional_to}L{sub 1350}{sup 0.52{+-}0.09} FWHM{sub C{sub IV}{sup 0.56{+-}0.48}}. The new C-IV-based mass estimators show significant mass-dependent systematic difference compared to the estimators commonly used in the literature. Using the published Sloan Digital Sky Survey QSO catalog, we show that the black hole mass of high-redshift QSOs decreases on average by {approx}0.25 dex if our recipe is adopted.

  11. Analysis of Performance of Selected AFC, ATF Fuels, and Lanthanide Transport

    SciTech Connect (OSTI)

    Unal, Cetin; Galloway, Jack D.

    2015-09-29

    We started to look at the performance of ATF concept in LWRs late in FY14 and finish our studies in FY15. The work has been presented in AFC review meetings, ICAPP and TOPFUEL conferences. The final version of the work is accepted for publication in Nuclear Engineering and Science Journal (NES). The copy of ICAPP and NES papers are attached separately to this document as our milestone deliverables. We made an important progress in the modeling of lanthanide transport in FY15. This work produced an ANS Winter Meeting paper and GLOBAL 2015 paper. GLOBAL 2015 paper is also attached as deliverable of FY15. The work on the lanthanide transport is preliminary. We are exploring other potential mechanisms, in addition to “liquid-like” diffusion mechanisms, proposed by Robert Mariani [1] before we analyze data that will be taken by Ohio State University. This year, we concentrate on developing diffusion kernels and principles of modeling. Next year, this work will continue and analyze the Ohio State data and develop approaches to solve multicomponent diffusion. In addition to three papers we attached to this report, we have done some research on coupling and the development of gas release model for metallic fuels in FY15. They are also preliminary in nature; therefore, we give the summary of what we found rather than an extended report that will be done in FY16.

  12. Inversion of normal moveout for monoclinic media

    SciTech Connect (OSTI)

    Grechka, V.; Contreras, P.; Tsvankin, I.

    2000-05-01

    Multiple vertical fracture sets, possibly combined with horizontal fine layering, produce an equivalent medium of monoclinic symmetry with a horizontal symmetry plane. Although monoclinic models may be rather common for fractured formations, they have hardly been used in seismic methods of fracture detection due to the large number of independent elements in the stiffness tensor. Here, the authors show that multicomponent wide-azimuth walkaway VSP surveys provide enough information to invert for all but one anisotropic parameters of monoclinic media. In order to facilitate the inversion procedure, the authors introduce a Thomsen-style parametrization for monoclinic media that includes the vertical velocities of the P-wave and one of the split S-waves and a set of dimensionless anisotropic coefficients. The parameter-estimation algorithm, based on NMO equations valid for any strength of the anisotropy, is designed to obtain anisotropic parameters of monoclinic media by inverting the vertical velocities and NMO ellipses of the P-, S{sub 1}- and S{sub 2}-waves. A Dix-type representation of the NMO velocity of mode-converted waves makes it possible to replace the pure shear modes in reflection surveys with the PS{sub 1}- and PS{sub 2}-waves. Numerical tests show that this method yields stable estimates of all relevant parameters for both a single layer and a horizontally stratified monoclinic medium.

  13. Development of a Multi-Point Quantitation Method to Simultaneously Measure Enzymatic and Structural Components of the Clostridium thermocellum Cellulosome Protein Complex

    SciTech Connect (OSTI)

    Dykstra, Andrew B; St. Brice, Lois; Rodriguez, Jr., Miguel; Raman, Babu; Izquierdo, Javier; Cook, Kelsey; Lynd, Lee R; Hettich, Robert {Bob} L

    2014-01-01

    Clostridium thermocellum has emerged as a leading bioenergy-relevant microbe due to its ability to solubilize cellulose into carbohydrates, mediated by multi-component membrane-attached complexes termed cellulosomes. To probe microbial cellulose utilization rates, it is desirable to be able to measure the concentrations of saccharolytic enzymes and estimate the total amount of cellulosome present on a mass basis. Current cellulase determination methodologies involve labor-intensive purification procedures and only allow for indirect determination of abundance. We have developed a method using multiple reaction monitoring (MRM-MS) to simultaneously quantitate both enzymatic and structural components of the cellulosome protein complex in samples ranging in complexity from purified cellulosomes to whole cell lysates, as an alternative to a previously-developed enzyme-linked immunosorbent assay (ELISA) method of cellulosome quantitation. The precision of the cellulosome mass concentration in technical replicates is better than 5% relative standard deviation for all samples, indicating high precision for determination of the mass concentration of cellulosome components.

  14. Probing the mechanism of cellulosome attachment to the Clostridium thermocellum cell surface: computer simulation of the Type II Cohesin-Dockerin complex and its variants

    SciTech Connect (OSTI)

    Xu, Jiancong; Smith, Jeremy C

    2010-10-01

    The recalcitrance of lignocellulosic biomass to hydrolysis is the bottleneck in cellulosic ethanol production. Efficient degradation of biomass by the anaerobic bacterium Clostridium thermocellum is carried out by the multicomponent cellulosome complex. The bacterial cell-surface attachment of the cellulosome is mediated by high-affinity protein-protein interactions between the Type II cohesin domain borne by the cell envelope protein and the Type II dockerin domain, together with neighboring X-module present at the C-terminus of the scaffolding protein (Type II coh-Xdoc). Here, the Type II coh-Xdoc interaction is probed using molecular dynamics simulations, free-energy calculations and essential dynamics analyses on both the wild type and various mutants of the C. thermocellum Type II coh-Xdoc in aqueous solution. The simulations identify the hot spots, i.e. the amino acid residues that may lead to a dramatic decrease in binding affinity upon mutation and also probe the effects of mutations on the mode of binding. The results suggest that bulky and hydrophobic residues at the protein interface, which make specific contacts with their counterparts, may play essential roles in retaining a rigid cohesin-dockerin interface. Moreover, dynamical cross-correlation analysis indicates that the X-module has a dramatic effect on the cohesin-dockerin interaction and is required for the dynamical integrity of the interface.

  15. Map Matching and Real World Integrated Sensor Data Warehousing (Presentation)

    SciTech Connect (OSTI)

    Burton, E.

    2014-02-01

    The inclusion of interlinked temporal and spatial elements within integrated sensor data enables a tremendous degree of flexibility when analyzing multi-component datasets. The presentation illustrates how to warehouse, process, and analyze high-resolution integrated sensor datasets to support complex system analysis at the entity and system levels. The example cases presented utilizes in-vehicle sensor system data to assess vehicle performance, while integrating a map matching algorithm to link vehicle data to roads to demonstrate the enhanced analysis possible via interlinking data elements. Furthermore, in addition to the flexibility provided, the examples presented illustrate concepts of maintaining proprietary operational information (Fleet DNA) and privacy of study participants (Transportation Secure Data Center) while producing widely distributed data products. Should real-time operational data be logged at high resolution across multiple infrastructure types, map matched to their associated infrastructure, and distributed employing a similar approach; dependencies between urban environment infrastructures components could be better understood. This understanding is especially crucial for the cities of the future where transportation will rely more on grid infrastructure to support its energy demands.

  16. Numerical simulation of gas flow through unsaturated fractured rock at Yucca Mountain, Nevada

    SciTech Connect (OSTI)

    Cooper, C.A.

    1990-01-01

    Numerical analysis is used to identify the physical phenomena associated with barometrically driven gas (air and water vapor) flow through unsaturated fractured rock at Yucca Mountain, Nevada. Results from simple finite difference simulations indicate that for a fractured rock scenario, the maximum velocity of air out of an uncased 10 cm borehole is 0.002 m s{sub {minus}1}. An equivalent porous medium (EPM) model was incorporated into a multiphase, multicomponent simulator to test more complex conceptual models. Results indicate that for a typical June day, a diurnal pressure wave propagates about 160 m into the surrounding Tiva Canyon hydrogeologic unit. Dry air that enters the formation evaporates water around the borehole which reduces capillary pressure. Multiphase countercurrent flow develops in the vicinity of the hole; the gas phase flows into the formation while the liquid phase flows toward the borehole. The effect occurs within 0.5 m of the borehole. The amount of water vapor leaving the formation during 1 day is 900 cm{sup 3}. This is less than 0.1% of the total recharge into the formation, suggesting that the barometric effect may be insignificant in drying the unsaturated zone. However, gas phase velocities out of the borehole (3 m s{sup {minus}1}), indicating that observed flow rates from wells along the east flank of Yucca Mountain were able to be simulated with a barometric model.

  17. Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements

    SciTech Connect (OSTI)

    Pascal, Tod A.; Prendergast, David, E-mail: dgprendergast@lbl.gov [The Molecular Foundry, Materials Science Division, Lawrence Berkeley National Laboratory (LBNL), Berkeley, California 94720 (United States)] [The Molecular Foundry, Materials Science Division, Lawrence Berkeley National Laboratory (LBNL), Berkeley, California 94720 (United States); Boesenberg, Ulrike; Kostecki, Robert; Richardson, Thomas J. [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States)] [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States); Weng, Tsu-Chien; Sokaras, Dimosthenis; Nordlund, Dennis [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford, California 94720 (United States)] [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford, California 94720 (United States); McDermott, Eamon; Moewes, Alexander [University of Saskatchewan, Department of Physics and Engineering Physics, Saskatoon, Saskatchewan S7N 5E2 (Canada)] [University of Saskatchewan, Department of Physics and Engineering Physics, Saskatoon, Saskatchewan S7N 5E2 (Canada); Cabana, Jordi [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States) [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States); Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60605 (United States)

    2014-01-21

    We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li{sub 2}SO{sub 4}, Li{sub 2}O, Li{sub 3}N, and Li{sub 2}CO{sub 3} using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole approach. Based on thermodynamic sampling via ab initio molecular dynamics simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. The excellent agreement with high-resolution XRS measurements validates the accuracy of our first-principles approach to simulating XAS, and provides both accurate benchmarks for model compounds and a predictive theoretical capability for identification and characterization of multi-component systems, such as lithium-ion batteries, under working conditions.

  18. Nonlinear dust acoustic waves in inhomogeneous four-component dusty plasma with opposite charge polarity dust grains

    SciTech Connect (OSTI)

    El-Taibany, W. F.

    2013-09-15

    The reductive perturbation technique is employed to investigate the propagation properties of nonlinear dust acoustic (DA) waves in a four-component inhomogeneous dusty plasma (4CIDP). The 4CIDP consists of both positive- and negative-charge dust grains, characterized by different mass, temperature, and density, in addition to a background of Maxwellian electrons and ions. The inhomogeneity caused by nonuniform equilibrium values of particle densities, fluid velocities, and electrostatic potential leads to a significant modification to the nature of nonlinear DA solitary waves. It is found that this model reveals two DA wave velocities, one slow, ?{sub s}, and the other is fast, ?{sub f}. The nonlinear wave evolution is governed by a modified Kortweg-de Vries equation, whose coefficients are space dependent. Both the two soliton types; compressive and rarefactive are allowed corresponding to ?{sub s}. However, only compressive soliton is created corresponding to ?{sub f}. The numerical investigations illustrate the dependence of the soliton amplitude, width, and velocity on the plasma inhomogeneities in each case. The relevance of these theoretical results with 4CIDPs observed in a multi-component plasma configurations in the polar mesosphere is discussed.

  19. Phonon densities of states and related thermodynamic properties of high temperature ceramics.

    SciTech Connect (OSTI)

    Loong, C.-K.

    1998-08-28

    Structural components and semiconductor devices based on silicon nitride, aluminum nitride and gallium nitride are expected to function more reliably at elevated temperatures and at higher levels of performance because of the strong atomic bonding in these materials. The degree of covalency, lattice specific heat, and thermal conductivity are important design factors for the realization of advanced applications. We have determined the phonon densities of states of these ceramics by the method of neutron scattering. The results provide a microscopic interpretation of the mechanical and thermal properties. Moreover, experimental data of the static, structures, and dynamic excitations of atoms are essential to the validation of interparticle potentials employed for molecular-dynamics simulations of high-temperature properties of multi-component ceramic systems. We present an overview of neutron-scattering investigations of the atomic organization, phonon excitations, as well as calculations of related thermodynamic properties of Si{sub 3}N{sub 4}, {beta}-sialon, AlN and GaN. The results are compared with those of the oxide analogs such as SiO{sub 2} and Al{sub 2}O{sub 3}.

  20. Magnesite Step Growth Rates as a Function of the Aqueous Magnesium:Carbonate Ratio

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bracco, Jacquelyn N.; Stack, Andrew G.; Higgins, Steven R.

    2014-10-01

    Step velocities of monolayer-height steps on the (101⁻4) magnesite surface have been measured as functions of the aqueous magnesium-to-carbonate ratio and saturation index (SI) using a hydrothermal atomic force microscope (HAFM). At SI ≤ 1.9 and 80-90 °C, step velocities were found to be invariant with changes in the magnesium-to-carbonate ratio, an observation in contrast with standard models for growth and dissolution of ionically-bonded, multi-component crystals. However, at high saturation indices (SI = 2.15), step velocities displayed a ratio dependence, maximized at magnesium-to-carbonate ratios slightly greater than 1:1. Traditional affinity-based models were unable to describe growth rates at the highermore » saturation index. Step velocities also could not be modeled solely through nucleation of kink sites, in contrast to other minerals whose bonding between constituent ions is also dominantly ionic in nature, such as calcite and barite. Instead, they could be described only by a model that incorporates both kink nucleation and propagation. Based on observed step morphological changes at these higher saturation indices, the step velocity maximum at SI = 2.15 is likely due to the rate of attachment to propagating kink sites overcoming the rate of detachment from kink sites as the latter becomes less significant under far from equilibrium conditions.« less

  1. Formulation, Implementation and Validation of a Two-Fluid model in a Fuel Cell CFD Code

    SciTech Connect (OSTI)

    Kunal Jain, Vernon Cole, Sanjiv Kumar and N. Vaidya

    2008-11-01

    Water management is one of the main challenges in PEM Fuel Cells. While water is essential for membrane electrical conductivity, excess liquid water leads to ooding of catalyst layers. Despite the fact that accurate prediction of two-phase transport is key for optimal water management, understanding of the two-phase transport in fuel cells is relatively poor. Wang et. al. [1], [2] have studied the two-phase transport in the channel and diffusion layer separately using a multiphase mixture model. The model fails to accurately predict saturation values for high humidity inlet streams. Nguyen et. al. [3] developed a two-dimensional, two-phase, isothermal, isobaric, steady state model of the catalyst and gas diffusion layers. The model neglects any liquid in the channel. Djilali et. al. [4] developed a three-dimensional two-phase multicomponent model. The model is an improvement over previous models, but neglects drag between the liquid and the gas phases in the channel. In this work, we present a comprehensive two- fluid model relevant to fuel cells. Models for two-phase transport through Channel, Gas Diffusion Layer (GDL) and Channel-GDL interface, are discussed. In the channel, the gas and liquid pressures are assumed to be same. The surface tension effects in the channel are incorporated using the continuum surface force (CSF) model. The force at the surface is expressed as a volumetric body force and added as a source to the momentum equation. In the GDL, the gas and liquid are assumed to be at different pressures. The difference in the pressures (capillary pressure) is calculated using an empirical correlations. At the Channel-GDL interface, the wall adhesion affects need to be taken into account. SIMPLE-type methods recast the continuity equation into a pressure-correction equation, the solution of which then provides corrections for velocities and pressures. However, in the two-fluid model, the presence of two phasic continuity equations gives more freedom and more complications. A general approach would be to form a mixture continuity equation by linearly combining the phasic continuity equations using appropriate weighting factors. Analogous to mixture equation for pressure correction, a difference equation is used for the volume/phase fraction by taking the difference between the phasic continuity equations. The relative advantages of the above mentioned algorithmic variants for computing pressure correction and volume fractions are discussed and quantitatively assessed. Preliminary model validation is done for each component of the fuel cell. The two-phase transport in the channel is validated using empirical correlations. Transport in the GDL is validated against results obtained from LBM and VOF simulation techniques. The Channel-GDL interface transport will be validated against experiment and empirical correlation of droplet detachment at the interface. References [1] Y. Wang S. Basu and C.Y. Wang. Modeling two-phase flow in pem fuel cell channels. J. Power Sources, 179:603{617, 2008. [2] P. K. Sinha and C. Y. Wang. Liquid water transport in a mixed-wet gas diffusion layer of a polymer electrolyte fuel cell. Chem. Eng. Sci., 63:1081-1091, 2008. [3] Guangyu Lin and Trung Van Nguyen. A two-dimensional two-phase model of a pem fuel cell. J. Electrochem. Soc., 153(2):A372{A382, 2006. [4] T. Berning and N. Djilali. A 3d, multiphase, multicomponent model of the cathode and anode of a pem fuel cell. J. Electrochem. Soc., 150(12):A1589{A1598, 2003.

  2. Development of a Thermodynamic Model for the Hanford Tank Waste Operations Simulator - 12193

    SciTech Connect (OSTI)

    Carter, Robert; Seniow, Kendra

    2012-07-01

    The Hanford Tank Waste Operations Simulator (HTWOS) is the current tool used by the Hanford Tank Operations Contractor for system planning and assessment of different operational strategies. Activities such as waste retrievals in the Hanford tank farms and washing and leaching of waste in the Waste Treatment and Immobilization Plant (WTP) are currently modeled in HTWOS. To predict phase compositions during these activities, HTWOS currently uses simple wash and leach factors that were developed many years ago. To improve these predictions, a rigorous thermodynamic framework has been developed based on the multi-component Pitzer ion interaction model for use with several important chemical species in Hanford tank waste. These chemical species are those with the greatest impact on high-level waste glass production in the WTP and whose solubility depends on the processing conditions. Starting with Pitzer parameter coefficients and species chemical potential coefficients collated from open literature sources, reconciliation with published experimental data led to a self-consistent set of coefficients known as the HTWOS Pitzer database. Using Gibbs energy minimization with the Pitzer ion interaction equations in Microsoft Excel,1 a number of successful predictions were made for the solubility of simple mixtures of the chosen species. Currently, this thermodynamic framework is being programmed into HTWOS as the mechanism for determining the solid-liquid phase distributions for the chosen species, replacing their simple wash and leach factors. Starting from a variety of open literature sources, a collection of Pitzer parameters and species chemical potentials, as functions of temperature, was tested for consistency and accuracy by comparison with available experimental thermodynamic data (e.g., osmotic coefficients and solubility). Reconciliation of the initial set of parameter coefficients with the experimental data led to the development of the self-consistent set known as the HTWOS Pitzer database. Using Microsoft Excel to formulate the Gibbs energy minimization method and the multi-component Pitzer ion interaction equations, several predictions of the solubility of solute mixtures at various temperatures were made using the HTWOS Pitzer database coefficients. Examples of these predictions are shown in Figure 3 and Figure 4. A listing of the entire HTWOS Pitzer database can be found in RPP-RPT-50703. Currently, work is underway to install the Pitzer ion interaction model in HTWOS as the mechanism for determining the solid-liquid phase distributions of select waste constituents during tank retrievals and subsequent washing and leaching of the waste. Validation of the Pitzer ion interaction model in HTWOS will be performed with analytical laboratory data of actual tank waste. This change in HTWOS is expected to elicit shifts in mission criteria, such as mission end date and quantity of high-level waste glass produced by WTP, as predicted by HTWOS. These improvements to the speciation calculations in HTWOS, however, will establish a better planning basis and facilitate more effective and efficient future operations of the WTP. (authors)

  3. Industrial Compositional Streamline Simulation for Efficient and Accurate Prediction of Gas Injection and WAG Processes

    SciTech Connect (OSTI)

    Margot Gerritsen

    2008-10-31

    Gas-injection processes are widely and increasingly used for enhanced oil recovery (EOR). In the United States, for example, EOR production by gas injection accounts for approximately 45% of total EOR production and has tripled since 1986. The understanding of the multiphase, multicomponent flow taking place in any displacement process is essential for successful design of gas-injection projects. Due to complex reservoir geometry, reservoir fluid properties and phase behavior, the design of accurate and efficient numerical simulations for the multiphase, multicomponent flow governing these processes is nontrivial. In this work, we developed, implemented and tested a streamline based solver for gas injection processes that is computationally very attractive: as compared to traditional Eulerian solvers in use by industry it computes solutions with a computational speed orders of magnitude higher and a comparable accuracy provided that cross-flow effects do not dominate. We contributed to the development of compositional streamline solvers in three significant ways: improvement of the overall framework allowing improved streamline coverage and partial streamline tracing, amongst others; parallelization of the streamline code, which significantly improves wall clock time; and development of new compositional solvers that can be implemented along streamlines as well as in existing Eulerian codes used by industry. We designed several novel ideas in the streamline framework. First, we developed an adaptive streamline coverage algorithm. Adding streamlines locally can reduce computational costs by concentrating computational efforts where needed, and reduce mapping errors. Adapting streamline coverage effectively controls mass balance errors that mostly result from the mapping from streamlines to pressure grid. We also introduced the concept of partial streamlines: streamlines that do not necessarily start and/or end at wells. This allows more efficient coverage and avoids the redundant work generally done in the near-well regions. We improved the accuracy of the streamline simulator with a higher order mapping from pressure grid to streamlines that significantly reduces smoothing errors, and a Kriging algorithm is used to map from the streamlines to the background grid. The higher accuracy of the Kriging mapping means that it is not essential for grid blocks to be crossed by one or more streamlines. The higher accuracy comes at the price of increased computational costs, but allows coarser coverage and so does not generally increase the overall costs of the computations. To reduce errors associated with fixing the pressure field between pressure updates, we developed a higher order global time-stepping method that allows the use of larger global time steps. Third-order ENO schemes are suggested to propagate components along streamlines. Both in the two-phase and three-phase experiments these ENO schemes outperform other (higher order) upwind schemes. Application of the third order ENO scheme leads to overall computational savings because the computational grid used can be coarsened. Grid adaptivity along streamlines is implemented to allow sharp but efficient resolution of solution fronts at reduced computational costs when displacement fronts are sufficiently separated. A correction for Volume Change On Mixing (VCOM) is implemented that is very effective at handling this effect. Finally, a specialized gravity operator splitting method is proposed for use in compositional streamline methods that gives an effective correction of gravity segregation. A significant part of our effort went into the development of a parallelization strategy for streamline solvers on the next generation shared memory machines. We found in this work that the built-in dynamic scheduling strategies of OpenMP lead to parallel efficiencies that are comparable to optimal schedules obtained with customized explicit load balancing strategies as long as the ratio of number of streamlines to number of threads is sufficiently high, which is the case in real-fie

  4. Computational thermal, chemical, fluid, and solid mechanics for geosystems management.

    SciTech Connect (OSTI)

    Davison, Scott; Alger, Nicholas; Turner, Daniel Zack; Subia, Samuel Ramirez; Carnes, Brian; Martinez, Mario J.; Notz, Patrick K.; Klise, Katherine A.; Stone, Charles Michael; Field, Richard V., Jr.; Newell, Pania; Jove-Colon, Carlos F.; Red-Horse, John Robert; Bishop, Joseph E.; Dewers, Thomas A.; Hopkins, Polly L.; Mesh, Mikhail; Bean, James E.; Moffat, Harry K.; Yoon, Hongkyu

    2011-09-01

    This document summarizes research performed under the SNL LDRD entitled - Computational Mechanics for Geosystems Management to Support the Energy and Natural Resources Mission. The main accomplishment was development of a foundational SNL capability for computational thermal, chemical, fluid, and solid mechanics analysis of geosystems. The code was developed within the SNL Sierra software system. This report summarizes the capabilities of the simulation code and the supporting research and development conducted under this LDRD. The main goal of this project was the development of a foundational capability for coupled thermal, hydrological, mechanical, chemical (THMC) simulation of heterogeneous geosystems utilizing massively parallel processing. To solve these complex issues, this project integrated research in numerical mathematics and algorithms for chemically reactive multiphase systems with computer science research in adaptive coupled solution control and framework architecture. This report summarizes and demonstrates the capabilities that were developed together with the supporting research underlying the models. Key accomplishments are: (1) General capability for modeling nonisothermal, multiphase, multicomponent flow in heterogeneous porous geologic materials; (2) General capability to model multiphase reactive transport of species in heterogeneous porous media; (3) Constitutive models for describing real, general geomaterials under multiphase conditions utilizing laboratory data; (4) General capability to couple nonisothermal reactive flow with geomechanics (THMC); (5) Phase behavior thermodynamics for the CO2-H2O-NaCl system. General implementation enables modeling of other fluid mixtures. Adaptive look-up tables enable thermodynamic capability to other simulators; (6) Capability for statistical modeling of heterogeneity in geologic materials; and (7) Simulator utilizes unstructured grids on parallel processing computers.

  5. High Temperature, high pressure equation of state density correlations and viscosity correlations

    SciTech Connect (OSTI)

    Tapriyal, D.; Enick, R.; McHugh, M.; Gamwo, I.; Morreale, B.

    2012-07-31

    Global increase in oil demand and depleting reserves has derived a need to find new oil resources. To find these untapped reservoirs, oil companies are exploring various remote and harsh locations such as deep waters in Gulf of Mexico, remote arctic regions, unexplored deep deserts, etc. Further, the depth of new oil/gas wells being drilled has increased considerably to tap these new resources. With the increase in the well depth, the bottomhole temperature and pressure are also increasing to extreme values (i.e. up to 500 F and 35,000 psi). The density and viscosity of natural gas and crude oil at reservoir conditions are critical fundamental properties required for accurate assessment of the amount of recoverable petroleum within a reservoir and the modeling of the flow of these fluids within the porous media. These properties are also used to design appropriate drilling and production equipment such as blow out preventers, risers, etc. With the present state of art, there is no accurate database for these fluid properties at extreme conditions. As we have begun to expand this experimental database it has become apparent that there are neither equations of state for density or transport models for viscosity that can be used to predict these fundamental properties of multi-component hydrocarbon mixtures over a wide range of temperature and pressure. Presently, oil companies are using correlations based on lower temperature and pressure databases that exhibit an unsatisfactory predictive capability at extreme conditions (e.g. as great as {+-} 50%). From the perspective of these oil companies that are committed to safely producing these resources, accurately predicting flow rates, and assuring the integrity of the flow, the absence of an extensive experimental database at extreme conditions and models capable of predicting these properties over an extremely wide range of temperature and pressure (including extreme conditions) makes their task even more daunting.

  6. THERMODYNAMIC MODEL FOR URANIUM DIOXIDE BASED NUCLEAR FUEL

    SciTech Connect (OSTI)

    Thompson, Dr. William T.; Lewis, Dr. Brian J; Corcoran, E. C.; Kaye, Dr. Matthew H.; White, S. J.; Akbari, F.; Higgs, Jamie D.; Thompson, D. M.; Besmann, Theodore M; Vogel, S. C.

    2007-01-01

    Many projects involving nuclear fuel rest on a quantitative understanding of the co-existing phases at various stages of burnup. Since the many fission products have considerably different abilities to chemically associate with oxygen, and the oxygen-to-metal molar ratio is slowly changing, the chemical potential of oxygen is a function of burnup. Concurrently, well-recognized small fractions of new phases such as inert gas, noble metals, zirconates, etc. also develop. To further complicate matters, the dominant UO2 fuel phase may be non-stoichiometric and most of the minor phases themselves have a variable composition dependent on temperature and possible contact with the coolant in the event of a sheathing breach. A thermodynamic fuel model to predict the phases in partially burned CANDU (CANada Deuterium Uranium) nuclear fuel containing many major fission products has been under development. The building blocks of the model are the standard Gibbs energies of formation of the many possible compounds expressed as a function of temperature. To these data are added mixing terms associated with the appearance of the component species in particular phases. In operational terms, the treatment rests on the ability to minimize the Gibbs energy in a multicomponent system, in our case using the algorithms developed by Eriksson. The model is capable of handling non-stoichiometry in the UO2 fluorite phase, dilute solution behaviour of significant solute oxides, noble metal inclusions, a second metal solid solution U(Pd-Rh-Ru)3, zirconate, molybdate, and uranate solutions as well as other minor solid phases, and volatile gaseous species.

  7. Gasdynamic Model of Turbulent Combustion in TNT Explosions

    SciTech Connect (OSTI)

    Kuhl, A L; Bell, J B; Beckner, V E

    2010-01-08

    A model is proposed to simulate turbulent combustion in confined TNT explosions. It is based on: (i) the multi-component gasdynamic conservation laws, (ii) a fast-chemistry model for TNT-air combustion, (iii) a thermodynamic model for frozen reactants and equilibrium products, (iv) a high-order Godunov scheme providing a non-diffusive solution of the governing equations, and (v) an ILES approach whereby adaptive mesh refinement is used to capture the energy bearing scales of the turbulence on the grid. Three-dimensional numerical simulations of explosion fields from 1.5-g PETN/TNT charges were performed. Explosions in six different chambers were studied: three calorimeters (volumes of 6.6-l, 21.2-l and 40.5-l with L/D = 1), and three tunnels (L/D = 3.8, 4.65 and 12.5 with volumes of 6.3-l) - to investigate the influence of chamber volume and geometry on the combustion process. Predicted pressures histories were quite similar to measured pressure histories for all cases studied. Experimentally, mass fraction of products, Y{sub p}{sup exp}, reached a peak value of 88% at an excess air ratio of twice stoichiometric, and then decayed with increasing air dilution; mass fractions Y{sub p}{sup calc} computed from the numerical simulations followed similar trends. Based on this agreement, we conclude that the dominant effect that controls the rate of TNT combustion with air is the turbulent mixing rate; the ILES approach along with the fast-chemistry model used here adequately captures this effect.

  8. Analysis of large scale tests for AP-600 passive containment cooling system

    SciTech Connect (OSTI)

    Sha, W.T.; Chien, T.H.; Sun, J.G.; Chao, B.T.

    1997-07-01

    One unique feature of the AP-600 is its passive containment cooling system (PCCS), which is designed to maintain containment pressure below the design limit for 72 hours without action by the reactor operator. During a design-basis accident, i.e., either a loss-of-coolant or a main steam-line break accident, steam escapes and comes in contact with the much cooler containment vessel wall. Heat is transferred to the inside surface of the steel containment wall by convection and condensation of steam and through the containment steel wall by conduction. Heat is then transferred from the outside of the containment surface by heating and evaporation of a thin liquid film that is formed by applying water at the top of the containment vessel dome. Air in the annual space is heated by both convection and injection of steam from the evaporating liquid film. The heated air and vapor rise as a result of natural circulation and exit the shield building through the outlets above the containment shell. All of the analytical models that are developed for and used in the COMMIX-ID code for predicting performance of the PCCS will be described. These models cover governing conservation equations for multicomponents single phase flow, transport equations for the {kappa}-{epsilon} two-equation turbulence model, auxiliary equations, liquid-film tracking model for both inside (condensate) and outside (evaporating liquid film) surfaces of the containment vessel wall, thermal coupling between flow domains inside and outside the containment vessel, and heat and mass transfer models. Various key parameters of the COMMIX-ID results and corresponding AP-600 PCCS experimental data are compared and the agreement is good. Significant findings from this study are summarized.

  9. Combining biophysical methods for the analysis of protein complex stoichiometry and affinity in SEDPHAT

    SciTech Connect (OSTI)

    Zhao, Huaying, E-mail: zhaoh3@mail.nih.gov; Schuck, Peter, E-mail: zhaoh3@mail.nih.gov [National Institutes of Health, Bethesda, MD 20892 (United States)

    2015-01-01

    Global multi-method analysis for protein interactions (GMMA) can increase the precision and complexity of binding studies for the determination of the stoichiometry, affinity and cooperativity of multi-site interactions. The principles and recent developments of biophysical solution methods implemented for GMMA in the software SEDPHAT are reviewed, their complementarity in GMMA is described and a new GMMA simulation tool set in SEDPHAT is presented. Reversible macromolecular interactions are ubiquitous in signal transduction pathways, often forming dynamic multi-protein complexes with three or more components. Multivalent binding and cooperativity in these complexes are often key motifs of their biological mechanisms. Traditional solution biophysical techniques for characterizing the binding and cooperativity are very limited in the number of states that can be resolved. A global multi-method analysis (GMMA) approach has recently been introduced that can leverage the strengths and the different observables of different techniques to improve the accuracy of the resulting binding parameters and to facilitate the study of multi-component systems and multi-site interactions. Here, GMMA is described in the software SEDPHAT for the analysis of data from isothermal titration calorimetry, surface plasmon resonance or other biosensing, analytical ultracentrifugation, fluorescence anisotropy and various other spectroscopic and thermodynamic techniques. The basic principles of these techniques are reviewed and recent advances in view of their particular strengths in the context of GMMA are described. Furthermore, a new feature in SEDPHAT is introduced for the simulation of multi-method data. In combination with specific statistical tools for GMMA in SEDPHAT, simulations can be a valuable step in the experimental design.

  10. Synchrotron IR microspectroscopy for protein structure analysis: Potential and questions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yu, Peiqiang

    2006-01-01

    Synchrotron radiation-based Fourier transform infrared microspectroscopy (S-FTIR) has been developed as a rapid, direct, non-destructive, bioanalytical technique. This technique takes advantage of synchrotron light brightness and small effective source size and is capable of exploring the molecular chemical make-up within microstructures of a biological tissue without destruction of inherent structures at ultra-spatial resolutions within cellular dimension. To date there has been very little application of this advanced technique to the study of pure protein inherent structure at a cellular level in biological tissues. In this review, a novel approach was introduced to show the potential of the newly developed, advancedmore » synchrotron-based analytical technology, which can be used to localize relatively “pure“ protein in the plant tissues and relatively reveal protein inherent structure and protein molecular chemical make-up within intact tissue at cellular and subcellular levels. Several complex protein IR spectra data analytical techniques (Gaussian and Lorentzian multi-component peak modeling, univariate and multivariate analysis, principal component analysis (PCA), and hierarchical cluster analysis (CLA) are employed to relatively reveal features of protein inherent structure and distinguish protein inherent structure differences between varieties/species and treatments in plant tissues. By using a multi-peak modeling procedure, RELATIVE estimates (but not EXACT determinations) for protein secondary structure analysis can be made for comparison purpose. The issues of pro- and anti-multi-peaking modeling/fitting procedure for relative estimation of protein structure were discussed. By using the PCA and CLA analyses, the plant molecular structure can be qualitatively separate one group from another, statistically, even though the spectral assignments are not known. The synchrotron-based technology provides a new approach for protein structure research in biological tissues at ultraspatial resolutions.« less

  11. Diffusional Interaction between U-10 wt.% Zr and Fe at 903K, 923K and 953K (630C, 650C, and 680C)

    SciTech Connect (OSTI)

    Park, K Y.; Huang, K.; Paz y Puente, A.; Lee, H. S.; Sencer, B. H.; Kennedy, J. R.

    2014-04-15

    U-Zr metallic fuels cladded in Fe-alloys are being considered for application in an advanced Sodium-Cooled Fast Reactor (SFR) that can recycle the U-Zr fuels and minimize the long-lived actinide waste. To understand the complex fuel-cladding chemical interaction between the U-Zr metallic fuel with Fe-alloys, a systematic multicomponent diffusion study was carried out using solid-to-solid diffusion couples. The U-10 wt.% Zr vs. pure Fe diffusion couples were assembled and annealed at temperatures, 903, 923 and 953K for 96 hours. Development of microstructure, phase constituents, and compositions developed during the thermal anneals were examined by scanning electron microscopy, transmission electron microscopy and X-ray energy dispersive spectroscopy. Complex microstructure consisting of several layers that include phases such as U6Fe, UFe2, ZrFe2, ?-U, ?-U, Zr-precipitates, ?, ? and ? were observed. Multi-phase layers were grouped based on phase constituents and microstructure, and the layer thicknesses were measured to calculate the growth constant and activation energy. The local average compositions through the interaction layer were systematically determined, and employed to construct semi-quantitative diffusion paths on isothermal U-Zr-Fe ternary phase diagrams at respective temperatures. The diffusion paths were examined to qualitatively estimate the diffusional behavior of individual components and their interactions. Furthermore, selected area diffraction analyses were carried out to determine, for the first time, the exact crystal structure and composition of ?, ? and ?-phases. The ?, ? and ?-phases were identified as Pnma(62) Fe(Zr,U), I4/mcm(140) Fe(Zr,U)2, and I4/mcm(140) U3(Zr,Fe), respectively.

  12. EOS7C Version 1.0 TOUGH2 Module for Carbon Dioxide or Nitrogen in Natural Gas

    Energy Science and Technology Software Center (OSTI)

    2008-01-11

    EOS7C is a TOUGH2 module for multicomponent gas mixtures in the systems methane-carbon dioxide (CH{sub 4}-CO{sub 2}) or methane-nitrogen (CH{sub 4}-N{sub 2}) with or without an aqueous phase and H{sub 2}O vapor. EOS7C uses a cubic equation of state and an accurate solubility formulation along with a multiphase Darcy's Law to model flow and transport of gas and aqueous phase mixtures over a wide range of pressures and temperatures appropriate to subsurface geologic carbon sequestrationmore » sites and natural gas reservoirs. EOS7C models supercritical CO{sub 2{ and subcritical CO{sub 2} as a non-condensible gas, hence EOS7C does not model the transitions to liquid or solid CO{sub 2} conditions. The components modeled in EOS7C are water, brine, non-condensible gas, gas tracer, methane, and optional heat. The non-condensible gas (NCG) can be selected by the user to be CO{sub 2} or N{sub 2}. The real gas properties module has options for Peng-Robinson, Redlich-Kwong, or Soave-Redlich-Kwong equations of state to calculate gas mixture density, enthalpy departure, and viscosity. Partitioning of the NCG and CH{sub 4} between the aqueous and gas phases is calculated using a very accurate chemical equilibrium approach. Transport of the gaseous and dissolved components is by advection and Fickian molecular diffusion. EOS7C is written in FORTAN77.« less

  13. Tmvoc-React

    Energy Science and Technology Software Center (OSTI)

    2008-02-12

    The TMVOC-REACT simulator was generated by replacing the fluid and heat flow part, TOUGH2, in TOUGHREACT with TMVOC. Both programs have been distributed to the public through the US Department of Energy's Energy Science and Technology Software Center. TMVOC is a program for three-phase non-isothermal flows of multi-component hydrocarbon mixtures in variably saturated heterogeneous media. TMVOC was initially designed for studying subsurface contamination by volatile organic compounds (VOCs), such as hydrocarbon fuels and industrial solvents.more » It can model the one-, two-, or three-dimensional migration of non-aqueous phase liquids (NAPLs) through the unsaturated and saturated zones, the formation of an oil lens on the water table, the dissolution and subsequent transport of VOCs in groundwater, as well as the vaporization and migration of VOCs in the interstitial air of the unsaturated zone. TOUGHREACT is a numerical simulation program for chemically reactive nonisothermal flows of multiphase fluids in porous and fractured media. A variety of subsurface thermo-physical-chemical processes can be considered under a wide range of conditions of pressure, temperature, water saturation, ionic strength, pH and Eh. Intractions between mineral assemblages and fluids can occur under local equilibrium or kinetic rates. The gas phase can be chemically active. Precipitation and dissolution reactions can change formation porosity and permeability. The program can be applied to many geologic systems and environmental problems, including geothermal systems, diagenetic and weathering processes, subsurface waste disposal, aid mine drainage remediation, and contaminant transport.« less

  14. Dark Matter Particle Spectroscopy at the LHC: Generalizing M(T2) to Asymmetric Event Topologies

    SciTech Connect (OSTI)

    Konar, Partha; Kong, Kyoungchul; Matchev, Konstantin T.; Park, Myeonghun; /Florida U.

    2012-04-03

    We consider SUSY-like missing energy events at hadron colliders and critically examine the common assumption that the missing energy is the result of two identical missing particles. In order to experimentally test this hypothesis, we generalize the subsystem M{sub T2} variable to the case of asymmetric event topologies, where the two SUSY decay chains terminate in different 'children' particles. In this more general approach, the endpoint M{sub T2(max)} of the M{sub T2} distribution now gives the mass {tilde M}p({tilde M}{sub c}{sup (a)}, {tilde M}{sub c}{sup (b)}) of the parent particles as a function of two input children masses {tilde M}{sub c}{sup (a)} and {tilde M}{sub c}{sup (b)}. We propose two methods for an independent determination of the individual children masses M{sub c}{sup (a)} and M{sub c}{sup (b)}. First, in the presence of upstream transverse momentum PUTM the corresponding function {tilde M}p({tilde M}{sub c}{sup (a)}, {tilde M}{sub c}{sup (b)}, P{sub UTM}) is independent of P{sub UTM} at precisely the right values of the children masses. Second, the previously discussed MT2 'kink' is now generalized to a 'ridge' on the 2-dimensional surface {tilde M}p({tilde M}{sub c}{sup (a)}, {tilde M}{sub c}{sup (b)}). As we show in several examples, quite often there is a special point along that ridge which marks the true values of the children masses. Our results allow collider experiments to probe a multi-component dark matter sector directly and without any theoretical prejudice.

  15. Tracing the 4000 year history of organic thin films: From monolayers on liquids to multilayers on solids

    SciTech Connect (OSTI)

    Greene, J. E.

    2015-03-15

    The recorded history of organic monolayer and multilayer thin films spans approximately 4000 years. Fatty-acid-based monolayers were deposited on water by the ancients for applications ranging from fortune telling in King Hammurabi's time (?1800 BC, Mesopotamia) to stilling choppy waters for sailors and divers as reported by the Roman philosopher Pliny the Elder in ?78 AD, and then much later (1774) by the peripatetic American statesman and natural philosopher Benjamin Franklin, to Japanese floating-ink art (suminagashi) developed ?1000 years ago. The modern science of organic monolayers began in the late-1800s/early-1900s with experiments by Lord Rayleigh and the important development by Agnes Pockels, followed two decades later by Irving Langmuir, of the tools and technology to measure the surface tension of liquids, the surface pressure of organic monolayers deposited on water, interfacial properties, molecular conformation of the organic layers, and phase transitions which occur upon compressing the monolayers. In 1935, Katherine Blodgett published a landmark paper showing that multilayers can be synthesized on solid substrates, with controlled thickness and composition, using an apparatus now known as the Langmuir-Blodgett (L-B) trough. A disadvantage of LB films for some applications is that they form weak physisorbed bonds to the substrate. In 1946, Bigelow, Pickett, and Zisman demonstrated, in another seminal paper, the growth of organic self-assembled monolayers (SAMs) via spontaneous adsorption from solution, rather than from the water/air interface, onto SiO{sub 2} and metal substrates. SAMs are close-packed two-dimensional organic crystals which exhibit strong covalent bonding to the substrate. The first multicomponent adsorbed monolayers and multilayer SAMs were produced in the early 1980s. Langmuir monolayers, L-B multilayers, and self-assembled mono- and multilayers have found an extraordinarily broad range of applications including controlled wetting, adhesion, electrochemistry, biocompatibility, molecular recognition, biosensing, cell biology, non-linear optics, molecular electronics, solar cells, read/write/erase memory, and magnetism.

  16. Mathematical Formulation Requirements and Specifications for the Process Models

    SciTech Connect (OSTI)

    Steefel, C.; Moulton, D.; Pau, G.; Lipnikov, K.; Meza, J.; Lichtner, P.; Wolery, T.; Bacon, D.; Spycher, N.; Bell, J.; Moridis, G.; Yabusaki, S.; Sonnenthal, E.; Zyvoloski, G.; Andre, B.; Zheng, L.; Davis, J.

    2010-11-01

    The Advanced Simulation Capability for Environmental Management (ASCEM) is intended to be a state-of-the-art scientific tool and approach for understanding and predicting contaminant fate and transport in natural and engineered systems. The ASCEM program is aimed at addressing critical EM program needs to better understand and quantify flow and contaminant transport behavior in complex geological systems. It will also address the long-term performance of engineered components including cementitious materials in nuclear waste disposal facilities, in order to reduce uncertainties and risks associated with DOE EM's environmental cleanup and closure activities. Building upon national capabilities developed from decades of Research and Development in subsurface geosciences, computational and computer science, modeling and applied mathematics, and environmental remediation, the ASCEM initiative will develop an integrated, open-source, high-performance computer modeling system for multiphase, multicomponent, multiscale subsurface flow and contaminant transport. This integrated modeling system will incorporate capabilities for predicting releases from various waste forms, identifying exposure pathways and performing dose calculations, and conducting systematic uncertainty quantification. The ASCEM approach will be demonstrated on selected sites, and then applied to support the next generation of performance assessments of nuclear waste disposal and facility decommissioning across the EM complex. The Multi-Process High Performance Computing (HPC) Simulator is one of three thrust areas in ASCEM. The other two are the Platform and Integrated Toolsets (dubbed the Platform) and Site Applications. The primary objective of the HPC Simulator is to provide a flexible and extensible computational engine to simulate the coupled processes and flow scenarios described by the conceptual models developed using the ASCEM Platform. The graded and iterative approach to assessments naturally generates a suite of conceptual models that span a range of process complexity, potentially coupling hydrological, biogeochemical, geomechanical, and thermal processes. The Platform will use ensembles of these simulations to quantify the associated uncertainty, sensitivity, and risk. The Process Models task within the HPC Simulator focuses on the mathematical descriptions of the relevant physical processes.

  17. Inferring the gravitational potential of the Milky Way with a few precisely measured stars

    SciTech Connect (OSTI)

    Price-Whelan, Adrian M.; Johnston, Kathryn V.; Hendel, David; Hogg, David W.

    2014-10-10

    The dark matter halo of the Milky Way is expected to be triaxial and filled with substructure. It is hoped that streams or shells of stars produced by tidal disruption of stellar systems will provide precise measures of the gravitational potential to test these predictions. We develop a method for inferring the Galactic potential with tidal streams based on the idea that the stream stars were once close in phase space. Our method can flexibly adapt to any form for the Galactic potential: it works in phase-space rather than action-space and hence relies neither on our ability to derive actions nor on the integrability of the potential. Our model is probabilistic, with a likelihood function and priors on the parameters. The method can properly account for finite observational uncertainties and missing data dimensions. We test our method on synthetic data sets generated from N-body simulations of satellite disruption in a static, multi-component Milky Way, including a triaxial dark matter halo with observational uncertainties chosen to mimic current and near-future surveys of various stars. We find that with just eight well-measured stream stars, we can infer properties of a triaxial potential with precisions of the order of 5%-7%. Without proper motions, we obtain 10% constraints on most potential parameters and precisions around 5%-10% for recovering missing phase-space coordinates. These results are encouraging for the goal of using flexible, time-dependent potential models combined with larger data sets to unravel the detailed shape of the dark matter distribution around the Milky Way.

  18. DNA-Guided Crystallization of Colloidal Nanoparticles

    SciTech Connect (OSTI)

    Nykypanchuk,D.; Maye, M.; van der Lelie, D.; Gang, O.

    2008-01-01

    Many nanometre-sized building blocks will readily assemble into macroscopic structures. If the process is accompanied by effective control over the interactions between the blocks and all entropic effects, then the resultant structures will be ordered with a precision hard to achieve with other fabrication methods. But it remains challenging to use self-assembly to design systems comprised of different types of building blocks--to realize novel magnetic, plasmonic and photonic metamaterials for example. A conceptually simple idea for overcoming this problem is the use of 'encodable' interactions between building blocks; this can in principle be straightforwardly implemented using biomolecules6, 7, 8, 9, 10. Strategies that use DNA programmability to control the placement of nanoparticles in one and two dimensions have indeed been demonstrated. However, our theoretical understanding of how to extend this approach to three dimensions is limited14, 15, and most experiments have yielded amorphous aggregates and only occasionally crystallites of close-packed micrometre-sized particles. Here, we report the formation of three-dimensional crystalline assemblies of gold nanoparticles mediated by interactions between complementary DNA molecules attached to the nanoparticles' surface. We find that the nanoparticle crystals form reversibly during heating and cooling cycles. Moreover, the body-centred-cubic lattice structure is temperature-tuneable and structurally open, with particles occupying only {approx}4% of the unit cell volume. We expect that our DNA-mediated crystallization approach, and the insight into DNA design requirements it has provided, will facilitate both the creation of new classes of ordered multicomponent metamaterials and the exploration of the phase behaviour of hybrid systems with addressable interactions.

  19. Investigating nearby star-forming galaxies in the ultraviolet with HST/COS spectroscopy. I. Spectral analysis and interstellar abundance determinations

    SciTech Connect (OSTI)

    James, B. L.; Aloisi, A.; Sohn, S. T.; Wolfe, M. A.; Heckman, T.

    2014-11-10

    This is the first in a series of three papers describing a project with the Cosmic Origins Spectrograph on the Hubble Space Telescope to measure abundances of the neutral interstellar medium (ISM) in a sample of nine nearby star-forming galaxies. The goal is to assess the (in)homogeneities of the multiphase ISM in galaxies where the bulk of metals can be hidden in the neutral phase, yet the metallicity is inferred from the ionized gas in the H II regions. The sample, spanning a wide range in physical properties, is to date the best suited to investigate the metallicity behavior of the neutral gas at redshift z = 0. ISM absorption lines were detected against the far-ultraviolet spectra of the brightest star-forming region(s) within each galaxy. Here we report on the observations, data reduction, and analysis of these spectra. Column densities were measured by a multicomponent line-profile fitting technique, and neutral-gas abundances were obtained for a wide range of elements. Several caveats were considered, including line saturation, ionization corrections, and dust depletion. Ionization effects were quantified with ad hoc CLOUDY models reproducing the complex photoionization structure of the ionized and neutral gas surrounding the UV-bright sources. An 'average spectrum of a redshift z = 0 star-forming galaxy' was obtained from the average column densities of unsaturated profiles of neutral-gas species. This template can be used as a powerful tool for studies of the neutral ISM at both low and high redshift.

  20. Bent-tailed radio sources in the australia telescope large area survey of the Chandra deep field south

    SciTech Connect (OSTI)

    Dehghan, S.; Johnston-Hollitt, M.; Franzen, T. M. O.; Norris, R. P.; Miller, N. A.

    2014-11-01

    Using the 1.4 GHz Australia Telescope Large Area Survey, supplemented by the 1.4 GHz Very Large Array images, we undertook a search for bent-tailed (BT) radio galaxies in the Chandra Deep Field South. Here we present a catalog of 56 detections, which include 45 BT sources, 4 diffuse low-surface-brightness objects (1 relic, 2 halos, and 1 unclassified object), and a further 7 complex, multi-component sources. We report BT sources with rest-frame powers in the range 10{sup 22} ≤ P {sub 1.4} {sub GHz} ≤ 10{sup 26} W Hz{sup –1}, with redshifts up to 2 and linear extents from tens of kiloparsecs up to about 1 Mpc. This is the first systematic study of such sources down to such low powers and high redshifts and demonstrates the complementary nature of searches in deep, limited area surveys as compared to shallower, large surveys. Of the sources presented here, one is the most distant BT source yet detected at a redshift of 2.1688. Two of the sources are found to be associated with known clusters: a wide-angle tail source in A3141 and a putative radio relic which appears at the infall region between the galaxy group MZ 00108 and the galaxy cluster AMPCC 40. Further observations are required to confirm the relic detection, which, if successful, would demonstrate this to be the least powerful relic yet seen with P {sub 1.4} {sub GHz} = 9 × 10{sup 22} W Hz{sup –1}. Using these data, we predict future 1.4 GHz all-sky surveys with a resolution of ∼10 arcsec and a sensitivity of 10 μJy will detect of the order of 560,000 extended low-surface-brightness radio sources of which 440,000 will have a BT morphology.

  1. The Preston Geothermal Resources; Renewed Interest in a Known Geothermal Resource Area

    SciTech Connect (OSTI)

    Wood, Thomas R.; Worthing, Wade; Cannon, Cody; Palmer, Carl; Neupane, Ghanashyam; McLing, Travis L; Mattson, Earl; Dobson, Patric; Conrad, Mark

    2015-01-01

    The Preston Geothermal prospect is located in northern Cache Valley approximately 8 kilometers north of the city of Preston, in southeast Idaho. The Cache Valley is a structural graben of the northern portion of the Basin and Range Province, just south of the border with the Eastern Snake River Plain (ESRP). This is a known geothermal resource area (KGRA) that was evaluated in the 1970's by the State of Idaho Department of Water Resources (IDWR) and by exploratory wells drilled by Sunedco Energy Development. The resource is poorly defined but current interpretations suggest that it is associated with the Cache Valley structural graben. Thermal waters moving upward along steeply dipping northwest trending basin and range faults emanate in numerous hot springs in the area. Springs reach temperatures as hot as 84 C. Traditional geothermometry models estimated reservoir temperatures of approximately 125 C in the 1970s study. In January of 2014, interest was renewed in the areas when a water well drilled to 79 m (260 ft) yielded a bottom hole temperature of 104 C (217 F). The well was sampled in June of 2014 to investigate the chemical composition of the water for modeling geothermometry reservoir temperature. Traditional magnesium corrected Na-K-Ca geothermometry estimates this new well to be tapping water from a thermal reservoir of 227 C (440 F). Even without the application of improved predictive methods, the results indicate much higher temperatures present at much shallower depths than previously thought. This new data provides strong support for further investigation and sampling of wells and springs in the Northern Cache Valley, proposed for the summer of 2015. The results of the water will be analyzed utilizing a new multicomponent equilibrium geothermometry (MEG) tool called Reservoir Temperature Estimate (RTEst) to obtain an improved estimate of the reservoir temperature. The new data suggest that other KGRAs and overlooked areas may need to be investigated using improved geothermal exploration methods.

  2. Precipitation of calcium carbonate and calcium phosphate under diffusion controlled mixing

    SciTech Connect (OSTI)

    Tsigabu Gebrehiwet; James R. Henriksen; Luanjing Guo; Don T. Fox; Hai Huang; Lee Tu; Yoshiko Fujita; Robert W. Smith; George Redden

    2014-07-01

    Multi-component mineral precipitation in porous, subsurface environments is challenging to simulate or engineer when in situ reactant mixing is controlled by diffusion. In contrast to well-mixed systems, the conditions that favor mineral precipitation in porous media are distributed along chemical gradients, which evolve spatially due to concurrent mineral precipitation and modification of solute transport in the media. The resulting physical and chemical characteristics of a mixing/precipitation zone are a consequence of coupling between transport and chemical processes, and the distinctive properties of individual chemical systems. We examined the spatial distribution of precipitates formed in “double diffusion” columns for two chemical systems, calcium carbonate and calcium phosphate. Polyacrylamide hydrogel was used as a low permeability, high porosity medium to maximize diffusive mixing and minimize pressure- and density-driven flow between reactant solutions. In the calcium phosphate system, multiple, visually dense and narrow bands of precipitates were observed that were reminiscent of previously reported Liesegang patterns. In the calcium carbonate system, wider precipitation zones characterized by more sparse distributions of precipitates and a more open channel structure were observed. In both cases, formation of precipitates inhibited, but did not necessarily eliminate, continued transport and mixing of the reactants. A reactive transport model with fully implicit coupling between diffusion, chemical speciation and precipitation kinetics, but where explicit details of nucleation processes were neglected, was able to qualitatively simulate properties of the precipitation zones. The results help to illustrate how changes in the physical properties of a precipitation zone depend on coupling between diffusion-controlled reactant mixing and chemistry-specific details of precipitation kinetics.

  3. Corrosion mechanisms for metal alloy waste forms: experiment and theory Level 4 Milestone M4FT-14LA0804024 Fuel Cycle Research & Development

    SciTech Connect (OSTI)

    Liu, Xiang-Yang; Taylor, Christopher D.; Kim, Eunja; Goff, George Scott; Kolman, David Gary

    2014-07-31

    This document meets Level 4 Milestone: Corrosion mechanisms for metal alloy waste forms - experiment and theory. A multiphysics model is introduces that will provide the framework for the quantitative prediction of corrosion rates of metallic waste forms incorporating the fission product Tc. The model requires a knowledge of the properties of not only the metallic waste form, but also the passive oxide films that will be generated on the waste form, and the chemistry of the metal/oxide and oxide/environment interfaces. in collaboration with experimental work, the focus of this work is on obtaining these properties from fundamental atomistic models. herein we describe the overall multiphysics model, which is based on MacDonald's point-defect model for passivity. We then present the results of detailed electronic-structure calculations for the determination of the compatibility and properties of Tc when incorporated into intermetallic oxide phases. This work is relevant to the formation of multi-component oxides on metal surfaces that will incorporate Tc, and provide a kinetic barrier to corrosion (i.e. the release of Tc to the environment). Atomistic models that build upon the electronic structure calculations are then described using the modified embedded atom method to simulate metallic dissolution, and Buckingham potentials to perform classical molecular dynamics and statics simulations of the technetium (and, later, iron-technetium) oxide phases. Electrochemical methods were then applied to provide some benchmark information of the corrosion and electrochemical properties of Technetium metal. The results indicate that published information on Tc passivity is not complete and that further investigation is warranted.

  4. Final Scientific/Technical Report for DE-FG02-07ER64500 Study of Lignocellulosic Material Degradation with CARS Microscopy

    SciTech Connect (OSTI)

    Xie, Xiaoliang Sunney; Ding, Shi-You

    2013-09-30

    The program of research undertaken by our Harvard group, in collaboration with Dr. Ding at the National Renewable Energy Laboratory (NREL) in Golden, CO, seeks to introduce, validate and apply a new analytical technique to study the conversion of lignocellulosic biomass into ethanol. This conversion process has been the subject of intense interest over the past few years because of its potential to provide a clean, renewable source of energy to meet increasing global demand. During the funding period, we have clearly demonstrated visualization of lignin and cellulose using intrinsic vibrational contrast with simulated Raman scattering (SRS) microscopy, developed at Harvard. Our approach offers high spatial resolution and time resolution that is sufficient to capture the kinetics of a pre?treatment process. This is reflected by the publications listed below, as well as the use of SRS microscopy at NREL as a routine analysis tool for research on lignocellulosic biomass. In our original proposal, we envisioned moving to near?field CARS imaging in order to perform chemical mapping at the nanoscale. However, given the dramatic progress made by our group in SRS imaging, we concentrated our efforts on using multi?component SRS (lignin, cellulose, lipid, water, protein, deuterated metabolites, etc.) to quantitatively understand the spatially dispersed kinetics in a variety of plant samples under a variety of conditions. In addition, we built a next generation laser system based on fiber laser technology that allowed rugged and portable instrumentation for SRS microscopy. We also pursued new imaging approaches to improve the acquisition speed of SRS imaging of lignocellulose without sacrificing signal?to?noise ratio. This allowed us to image larger volumes of tissue with higher time resolution to get a more comprehensive picture of the heterogeneity of this chemical process from the submicron up to the centimeter scale.

  5. Wave dispersion in the hybrid-Vlasov model: Verification of Vlasiator

    SciTech Connect (OSTI)

    Kempf, Yann; Pokhotelov, Dimitry; Koskinen, Hannu E. J.; Department of Physics, University of Helsinki, P.O. Box 64, 00014 Helsinki ; Alfthan, Sebastian von; Palmroth, Minna; Vaivads, Andris

    2013-11-15

    Vlasiator is a new hybrid-Vlasov plasma simulation code aimed at simulating the entire magnetosphere of the Earth. The code treats ions (protons) kinetically through Vlasov's equation in the six-dimensional phase space while electrons are a massless charge-neutralizing fluid [M. Palmroth et al., J. Atmos. Sol.-Terr. Phys. 99, 41 (2013); A. Sandroos et al., Parallel Comput. 39, 306 (2013)]. For first global simulations of the magnetosphere, it is critical to verify and validate the model by established methods. Here, as part of the verification of Vlasiator, we characterize the low-? plasma wave modes described by this model and compare with the solution computed by the Waves in Homogeneous, Anisotropic Multicomponent Plasmas (WHAMP) code [K. Rnnmark, Kiruna Geophysical Institute Reports No. 179, 1982], using dispersion curves and surfaces produced with both programs. The match between the two fundamentally different approaches is excellent in the low-frequency, long wavelength range which is of interest in global magnetospheric simulations. The left-hand and right-hand polarized wave modes as well as the Bernstein modes in the Vlasiator simulations agree well with the WHAMP solutions. Vlasiator allows a direct investigation of the importance of the Hall term by including it in or excluding it from Ohm's law in simulations. This is illustrated showing examples of waves obtained using the ideal Ohm's law and Ohm's law including the Hall term. Our analysis emphasizes the role of the Hall term in Ohm's law in obtaining wave modes departing from ideal magnetohydrodynamics in the hybrid-Vlasov model.

  6. Sensitive Multi-Species Emissions Monitoring: Infrared Laser-Based Detection of Trace-Level Contaminants.

    SciTech Connect (OSTI)

    Steill, Jeffrey D

    2015-01-01

    This report summarizes our development of spectroscopic chemical analysis techniques and spectral modeling for trace-gas measurements of highly-regulated low-concentration species present in flue gas emissions from utility coal boilers such as HCl under conditions of high humidity. Detailed spectral modeling of the spectroscopy of HCl and other important combustion and atmospheric species such as H 2 O, CO 2 , N 2 O, NO 2 , SO 2 , and CH 4 demonstrates that IR-laser spectroscopy is a sensitive multi-component analysis strategy. Experimental measurements from techniques based on IR laser spectroscopy are presented that demonstrate sub-ppm sensitivity levels to these species. Photoacoustic infrared spectroscopy is used to detect and quantify HCl at ppm levels with extremely high signal-to-noise even under conditions of high relative humidity. Additionally, cavity ring-down IR spectroscopy is used to achieve an extremely high sensitivity to combustion trace gases in this spectral region; ppm level CH 4 is one demonstrated example. The importance of spectral resolution in the sensitivity of a trace-gas measurement is examined by spectral modeling in the mid- and near-IR, and efforts to improve measurement resolution through novel instrument development are described. While previous project reports focused on benefits and complexities of the dual-etalon cavity ring-down infrared spectrometer, here details on steps taken to implement this unique and potentially revolutionary instrument are described. This report also illustrates and critiques the general strategy of IR- laser photodetection of trace gases leading to the conclusion that mid-IR laser spectroscopy techniques provide a promising basis for further instrument development and implementation that will enable cost-effective sensitive detection of multiple key contaminant species simultaneously.

  7. HYDRATE v1.5 OPTION OF TOUGH+ v1.5

    Energy Science and Technology Software Center (OSTI)

    2015-08-27

    HYDRATE v1.5 is a numerical code that for the simulation of the behavior of hydrate-bearing geologic systems, and represents the third update of the code since its first release [Moridis et al., 2008]. It is an option of TOUGH+ v1.5 [Moridis and Pruess, 2014], a successor to the TOUGH2 [Pruess et al., 1999, 2012] family of codes for multi-component, multiphase fluid and heat flow developed at the Lawrence Berkeley National Laboratory. HYDRATE v1.5 needs themore » TOUGH+ v1.5 core code in order to compile and execute. It is written in standard FORTRAN 95/2003, and can be run on any computational platform (workstation, PC, Macintosh) for which such compilers are available. By solving the coupled equations of mass and heat balance, the fully operational TOUGH+HYDRATE code can model the non-isothermal gas release, phase behavior and flow of fluids and heat under conditions typical of common natural CH4-hydrate deposits (i.e., in the permafrost and in deep ocean sediments) in complex geological media at any scale (from laboratory to reservoir) at which Darcy’s law is valid. TOUGH+HYDRATE v1.5 includes both an equilibrium and a kinetic model of hydrate formation and dissociation. The model accounts for heat and up to four mass components, i.e., water, CH4, hydrate, and water-soluble inhibitors such as salts or alcohols. These are partitioned among four possible phases (gas phase, liquid phase, ice phase and hydrate phase). Hydrate dissociation or formation, phase changes and the corresponding thermal effects are fully described, as are the effects of inhibitors. The model can describe all possible hydrate dissociation mechanisms, i.e., depressurization, thermal stimulation, salting-out effects and inhibitor-induced effects.« less

  8. Interdiffusion and Reaction between Zr and Al Alloys from 425 degrees to 625 degrees C

    SciTech Connect (OSTI)

    J. Dickson; L. Zhou; A. Ewh; M. Fu; D. D. Keiser, Jr.; Y. H. Sohn; A. Paz y Puente

    2014-06-01

    Zirconium has recently garnered attention for use as a diffusion barrier between UMo nuclear fuels and Al cladding alloys. Interdiffusion and reactions between Zr and Al, Al-2 wt.% Si, Al-5 wt.% Si or AA6061 were investigated using solid-to-solid diffusion couples annealed in the temperature range of 425 degrees to 625 degrees C. In the binary Al and Zr system, the Al3Zr and Al2Zr phases were identified, and the activation energy for the growth of the Al3Zr phase was determined to be 347 kJ/mol. Negligible diffusional interactions were observed for diffusion couples between Zr vs. Al-2 wt.% Si, Al-5 wt.% Si and AA6061 annealed at or below 475 degrees C. In diffusion couples with the binary AlSi alloys at 560 degrees C, a significant variation in the development of the phase constituents was observed including the thick t1 (Al5SiZr2) with Si content up to 12 at.%, and thin layers of (Si,Al)2Zr, (Al,Si)3Zr, Al3SiZr2 and Al2Zr phases. The use of AA6061 as a terminal alloy resulted in the development of both T1 (Al5SiZr2) and (Al,Si)3Zr phases with a very thin layer of (Al,Si)2Zr. At 560 degrees C, with increasing Si content in the AlSi alloy, an increase in the overall rate of diffusional interaction was observed; however, the diffusional interaction of Zr in contact with multicomponent AA6061 with 0.40.8 wt.% Si was most rapid.

  9. Co-Al mixed metal oxides/carbon nanotubes nanocomposite prepared via a precursor route and enhanced catalytic property

    SciTech Connect (OSTI)

    Fan Guoli; Wang Hui; Xiang Xu; Li Feng

    2013-01-15

    The present work reported the synthesis of Co-Al mixed metal oxides/carbon nanotubes (CoAl-MMO/CNT) nanocomposite from Co-Al layered double hydroxide/CNTs composite precursor (CoAl-LDH/CNT). The materials were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), low temperature nitrogen adsorption-desorption experiments, thermogravimetric and differential thermal analyses (TG-DTA), Raman spectra and X-ray photoelectron spectroscopy (XPS). The results revealed that in CoAl-MMO/CNT nanocomposite, the nanoparticles of cobalt oxide (CoO) and Co-containing spinel-type complex metal oxides could be well-dispersed on the surface of CNTs, thus forming the heterostructure of CoAl-MMO and CNTs. Furthermore, as-synthesized CoAl-MMO/CNT nanocomposite was utilized as additives for catalytic thermal decomposition of ammonium perchlorate (AP). Compared to those for pure AP and CoAl-MMO, the peak temperature of AP decomposition for CoAl-MMO/CNT was significantly decreased, which is attributed to the novel heterostructure and synergistic effect of multi-component metal oxides of nanocomposite. - Graphical abstract: Hybrid Co-Al mixed metal oxides/carbon nanotubes nanocomposite showed the enhanced catalytic activity in the thermal decomposition of ammonium perchlorate, as compared to carbon nanotubes and pure Co-Al mixed metal oxides. Highlights: Black-Right-Pointing-Pointer Co-Al mixed metal oxides/carbon nanotubes nanocomposite was synthesized. Black-Right-Pointing-Pointer Co-Al mixed metal oxides consisted of cobalt oxide and Co-containing spinels. Black-Right-Pointing-Pointer Nanocomposite exhibited excellent catalytic activity for the decomposition of AP. Black-Right-Pointing-Pointer The superior catalytic property is related to novel heterostructure and composition.

  10. Damage Accumulation in MgAl{sub 2}O{sub 4} and Yttria-Stabilized ZrO{sub 2} by Xe-Ion Irradiation

    SciTech Connect (OSTI)

    Afanasyev-Charkin, I.V.; Gritsyna, V.T.; Cooke, D.W.; Bennett, B.L.; Sickafus, K.E.

    1999-04-25

    Magnesium-aluminate spinel (MAS) and yttria-stabilized zirconia (YSZ) are being considered for use as ceramic matrices in proliferation resistant fuels and radioactive storage systems, and may be used either as individual entities or as constituents in multicomponent ceramic systems. It is worthwhile, therefore, to compare radiation damage in these two potentially important materials when subjected to similar irradiation conditions, e.g., ion beam irradiation. To compare radiation damage properties of these two materials, single crystals of spinel and zirconia were irradiated with 340 keV Xe{sup ++} ions at 120 K, and subsequently investigated by Rutherford backscattering and ion channeling (RBS/C), and optical absorption spectroscopy. Results indicate that damage accumulation in both spinel and zirconia follow a three stage process: (1) very slow damage accumulation over a wide range of dose; (2) rapid changes in damage over a range of doses from about 0.25 to 25 displacements per atom (DPA); (3) slower damage accumulation at very high doses and possibly saturation. Optical absorption results indicate that F-centers form in Xe ion-irradiated spinel and that the concentration of these centers saturates at high dose. Absorption bands are also formed in both spinel and zirconia that are due to point defect complexes formed upon irradiation. These bands increase in intensity with increasing Xe dose, and, in the case of zirconia, without saturation. Finally the rate of change in intensity of these bands with increasing Xe dose, mimic the changes in damage observed by RBS/C with increasing dose.

  11. (In)direct detection of boosted dark matter

    SciTech Connect (OSTI)

    Agashe, Kaustubh; Cui, Yanou; Necib, Lina; Thaler, Jesse E-mail: cuiyo@umd.edu E-mail: jthaler@mit.edu

    2014-10-01

    We initiate the study of novel thermal dark matter (DM) scenarios where present-day annihilation of DM in the galactic center produces boosted stable particles in the dark sector. These stable particles are typically a subdominant DM component, but because they are produced with a large Lorentz boost in this process, they can be detected in large volume terrestrial experiments via neutral-current-like interactions with electrons or nuclei. This novel DM signal thus combines the production mechanism associated with indirect detection experiments (i.e. galactic DM annihilation) with the detection mechanism associated with direct detection experiments (i.e. DM scattering off terrestrial targets). Such processes are generically present in multi-component DM scenarios or those with non-minimal DM stabilization symmetries. As a proof of concept, we present a model of two-component thermal relic DM, where the dominant heavy DM species has no tree-level interactions with the standard model and thus largely evades direct and indirect DM bounds. Instead, its thermal relic abundance is set by annihilation into a subdominant lighter DM species, and the latter can be detected in the boosted channel via the same annihilation process occurring today. Especially for dark sector masses in the 10 MeV10 GeV range, the most promising signals are electron scattering events pointing toward the galactic center. These can be detected in experiments designed for neutrino physics or proton decay, in particular Super-K and its upgrade Hyper-K, as well as the PINGU/MICA extensions of IceCube. This boosted DM phenomenon highlights the distinctive signatures possible from non-minimal dark sectors.

  12. Scale-up of miscible flood processes for heterogeneous reservoirs. Final report

    SciTech Connect (OSTI)

    Orr, F.M. Jr.

    1996-04-01

    Results of a wide-ranging investigation of the scaling of gas injection processes are reported. The research examines how the physical mechanisms at work during a gas injection project interact to determine process performance. In particular, the authors examine: the interactions of equilibrium phase behavior and two-phase flow that determine local displacement efficiency and minimum miscibility pressure, the combined effects of viscous fingering, gravity segregation and heterogeneity that control sweep efficiency in 2- and 3-dimensional porous media, the use of streamtube/streamline methods to create very efficient simulation technique for multiphase compositional displacements, the scaling of viscous, capillary and gravity forces for heterogeneous reservoirs, and the effects of the thin films and spreading behavior on three-phase flow. The following key results are documented: rigorous procedures for determination of minimum miscibility pressure (MMP) or minimum miscibility enrichment (MME) for miscibility have been developed for multicomponent systems; the complex dependence of MMP`s for nitrogen/methane floods on oil and injection gas composition observed experimentally is explained for the first time; the presence of layer-like heterogeneities strongly influences the interplay of gravity segregation and viscous fingering, as viscous fingers adapt to preferential flow paths and low permeability layers restrict vertical flow; streamtube/streamline simulation techniques are demonstrated for a variety of injection processes in 2 and 3 dimensions; quantitative scaling estimates for the transitions from capillary-dominated to gravity-dominated to viscous-dominated flows are reported; experimental results are given that demonstrate that high pressure CO{sub 2} can be used to generate low IFT gravity drainage in fractured reservoirs if fractures are suitably connected; and the effect of wetting and spreading behavior on three-phase flow is described. 209 refs.

  13. Thermodynamic Modeling and Experimental Study of the Fe-Cr-Zr System

    SciTech Connect (OSTI)

    Yang, Ying; Tan, Lizhen; Bei, Hongbin; Busby, Jeremy T

    2013-01-01

    Wide applications of zircaloys, stainless steels and their interactions in nuclear reactors require the knowledge on phase stability and thermodynamic property of the Fe-Cr-Zr system. This knowledge is also important to develop new Zr-contained Fe-Cr ferritic steels. This work aims at developing thermodynamic models for describing phase stability and thermodynamic property of the Fe-Cr-Zr system using the Calphad approach coupled with experimental study. Thermodynamic descriptions of the Fe-Cr and Cr-Zr systems were either directly adopted or slightly modified from literature. The Fe-Zr system has been remodeled to accommodate recent ab-initio calculation of formation enthalpies of various Fe-Zr compounds. Reliable ternary experimental data and thermodynamic models were mainly available in the Zr-rich region. Therefore, selected ternary alloys located in the vicinity of the eutectic valley of (Fe,Cr,Zr) and (Fe,Cr)2Zr laves phase in the Fe-rich region have been experimentally investigated in this study. Microstructure has been examined by using scanning electron microscope, energy-dispersive Xray spectroscopy and X-ray diffraction. These experimental results, along with the literature data were then used to develop thermodynamic models for phases in the Fe-Cr-Zr system. Calculated phase equilibria and thermodynamic properties of the ternary system yield satisfactory agreements with available experimental data, which gives the confidence to use these models as building blocks for developing a Zr, Fe and Cr contained multicomponent thermodynamic database for broader applications in nuclear reactors.

  14. High-frequency electric field measurement using a toroidal antenna

    SciTech Connect (OSTI)

    Lee, K.H.

    1997-01-01

    In this paper the author describes an innovative method of measuring high-frequency electric fields using a toroid. For typical geophysical applications the new sensor will detect electric fields for a wide range of spectrum starting from 1.0 MHz. This window, in particular the lower frequency range between 1.0 to 100 MHz, has not been used for existing electromagnetic or radar systems to detect small objects in the upper few meters of the ground. Ground penetrating radar (GPR) can be used successfully in this depth range if the ground is resistive but most soils are, in fact, conductive (0.01 to 1.0 S/m) rendering GPR inefficient. Other factors controlling the resolution of GPR system for small objects is the spatial averaging inherent in the electric dipole antenna and the scattering caused by soil inhomogeneities of dimensions comparable to the wavelength (and antenna size). For maximum resolution it is desirable to use the highest frequencies but the scattering is large and target identification is poor. Time-varying magnetic fields induce an emf (voltage) in a toroid. The electric field at the center of the toroid is shown to be linearly related to this induced voltage. By measuring the voltage across a toroid one can easily and accurately determine the electric field. The new sensor will greatly simplify the cumbersome procedure involved with GPR measurements with its center frequency less than 100 MHz. The overall size of the toroidal sensor can be as small as a few inches. It is this size advantage that will not only allow easy fabrication and deployment of multi-component devices either on the surface or in a borehole, but it will render greatly improved resolution over conventional systems.

  15. Tracking a defined route for O[subscript 2] migration in a dioxygen-activating diiron enzyme

    SciTech Connect (OSTI)

    Song, Woon Ju; Gucinski, Grant; Sazinsky, Matthew H.; Lippard, Stephen J. (MIT); (Pomona)

    2011-09-08

    For numerous enzymes reactive toward small gaseous compounds, growing evidence indicates that these substrates diffuse into active site pockets through defined pathways in the protein matrix. Toluene/o-xylene monooxygenase hydroxylase is a dioxygen-activating enzyme. Structural analysis suggests two possible pathways for dioxygen access through the {alpha}-subunit to the diiron center: a channel or a series of hydrophobic cavities. To distinguish which is utilized as the O{sub 2} migration pathway, the dimensions of the cavities and the channel were independently varied by site-directed mutagenesis and confirmed by X-ray crystallography. The rate constants for dioxygen access to the diiron center were derived from the formation rates of a peroxodiiron(III) intermediate, generated upon treatment of the diiron(II) enzyme with O2. This reaction depends on the concentration of dioxygen to the first order. Altering the dimensions of the cavities, but not the channel, changed the rate of dioxygen reactivity with the enzyme. These results strongly suggest that voids comprising the cavities in toluene/o-xylene monooxygenase hydroxylase are not artifacts of protein packing/folding, but rather programmed routes for dioxygen migration through the protein matrix. Because the cavities are not fully connected into the diiron active center in the enzyme resting state, conformational changes will be required to facilitate dioxygen access to the diiron center. We propose that such temporary opening and closing of the cavities may occur in all bacterial multicomponent monooxygenases to control O{sub 2} consumption for efficient catalysis. Our findings suggest that other gas-utilizing enzymes may employ similar structural features to effect substrate passage through a protein matrix.

  16. Functional Heterologous Expression of an Engineered Full Length CipA from Clostridium thermocellum in Thermoanaerobacterium saccharolyticum

    SciTech Connect (OSTI)

    Currie, Devin; Herring, Christopher; Guss, Adam M; Olson, Daniel G.; Hogsett, David; Lynd, Lee R

    2013-01-01

    BACKGROUND: Cellulose is highly recalcitrant and thus requires a specialized suite of enzymes to solubilize it into fermentable sugars. In C. thermocellum, these extracellular enzymes are present as a highly active multi-component system known as the cellulosome. This study explores the expression of a critical C. thermocellum cellulosomal component in T. saccharolyticum as a step toward creating a thermophilic bacterium capable of consolidated bioprocessing by employing heterologously expressed cellulosomes. RESULTS: We developed an inducible promoter system based on the native T. saccharolyticum xynA promoter, which was shown to be induced by xylan and xylose. The promoter was used to express the cellulosomal component cipA*, an engineered form of the wild-type cipA from C. thermocellum. Expression and localization to the supernatant were both verified for CipA*. When a cipA mutant C. thermocellum strain was cultured with a CipA*-expressing T. saccharolyticum strain, hydrolysis and fermentation of 10 grams per liter SigmaCell 101, a highly crystalline cellulose, were observed. This trans-species complementation of a cipA deletion demonstrated the ability for CipA* to assemble a functional cellulosome. CONCLUSION: This study is the first example of an engineered thermophile heterologously expressing a structural component of a cellulosome. To achieve this goal we developed and tested an inducible promoter for controlled expression in T. saccharolyticum as well as a synthetic cipA. In addition, we demonstrate a high degree of hydrolysis (up to 93%) on microcrystalline cellulose.

  17. PREDICTING MERGER-INDUCED GAS MOTIONS IN ?CDM GALAXY CLUSTERS

    SciTech Connect (OSTI)

    Nagai, Daisuke; Lau, Erwin T.; Avestruz, Camille; Rudd, Douglas H.; Nelson, Kaylea

    2013-11-10

    In the hierarchical structure formation model, clusters of galaxies form through a sequence of mergers and continuous mass accretion, which generate significant random gas motions especially in their outskirts where material is actively accreting. Non-thermal pressure provided by the internal gas motions affects the thermodynamic structure of the X-ray emitting intracluster plasma and introduces biases in the physical interpretation of X-ray and Sunyaev-Zeldovich effect observations. However, we know very little about the nature of gas motions in galaxy clusters. The ASTRO-H X-ray mission, scheduled to launch in 2015, will have a calorimeter capable of measuring gas motions in galaxy clusters at the level of ?< 100 km s{sup 1}. In this work, we predict the level of merger-induced gas motions expected in the ?CDM model using hydrodynamical simulations of galaxy cluster formation. We show that the gas velocity dispersion is larger in more massive clusters, but exhibits a large scatter. We show that systems with large gas motions are morphologically disturbed, while early forming, relaxed groups show a smaller level of gas motions. By analyzing mock ASTRO-H observations of simulated clusters, we show that such observations can accurately measure the gas velocity dispersion out to the outskirts of nearby relaxed galaxy clusters. ASTRO-H analysis of merging clusters, on the other hand, requires multi-component spectral fitting and enables unique studies of substructures in galaxy clusters by measuring both the peculiar velocities and the velocity dispersion of gas within individual sub-clusters.

  18. Composition dependent structural organization in trihexyl(tetradecyl)phosphonium chloride ionic liquid-methanol mixtures

    SciTech Connect (OSTI)

    Gupta, Aditya; Sharma, Shobha; Kashyap, Hemant K.

    2015-04-07

    This article reports results from the molecular dynamics simulations on the structural arrangement of the ions and molecules in the mixtures of trihexyl(tetradecyl)phosphonium chloride ([P{sub 666,14}{sup +}][Cl{sup ?}]) ionic liquid (IL) and methanol (MeOH) over the entire composition range. Effects of composition on the charge and polarity orderings have been investigated via computation of X-ray scattering structure function, S(q), and by using a partitioning scheme proposed for such multi-component mixtures. Except for the neat methanol liquid, the total S(q) shows two peaks in its intermolecular region for all the mole-fractions. The lowest q peak is dominated primarily by anion-anion, cation-anion, and methanol-anion correlations. Our results signify that the methanol bulk structure, which predominantly has short-distance characteristic correlations and is governed by polar group of methanol, is retained for x{sub IL} ? 0.1. Then, the mixture goes through gradual structural changes from methanol-like to the IL-like for 0.1 < x{sub IL} ? 0.7. The dipolar interaction between methanol molecules weakens in this range, and the structural landscape of the mixture is steered by strong ion-ion, anion-methanol, and nonpolar interactions. The IL-like structural arrangement is virtually recovered for x{sub IL} > 0.7. At all the compositions studied, while the cation head groups are predominantly solvated by anions and subsequently by methanol molecules, the polar hydroxyl group of methanol is preferentially solvated by the anions. The radial distribution functions of selected pair of atomic species have also confirmed these observations.

  19. The Effect of Impurities on the Processing of Aluminum Alloys

    SciTech Connect (OSTI)

    Zi-Kui Liu; Shengjun Zhang; Qingyou Han; Vinod Sikka

    2007-04-23

    For this Aluminum Industry of the Future (IOF) project, the effect of impurities on the processing of aluminum alloys was systematically investigated. The work was carried out as a collaborative effort between the Pennsylvania State University and Oak Ridge National Laboratory. Industrial support was provided by ALCOA and ThermoCalc, Inc. The achievements described below were made. A method that combines first-principles calculation and calculation of phase diagrams (CALPHAD) was used to develop the multicomponent database Al-Ca-K-Li-Mg-Na. This method was extensively used in this project for the development of a thermodynamic database. The first-principles approach provided some thermodynamic property data that are not available in the open literature. These calculated results were used in the thermodynamic modeling as experimental data. Some of the thermodynamic property data are difficult, if not impossible, to measure. The method developed and used in this project allows the estimation of these data for thermodynamic database development. The multicomponent database Al-Ca-K-Li-Mg-Na was developed. Elements such as Ca, Li, Na, and K are impurities that strongly affect the formability and corrosion behavior of aluminum alloys. However, these impurity elements are not included in the commercial aluminum alloy database. The process of thermodynamic modeling began from Al-Na, Ca-Li, Li-Na, K-Na, and Li-K sub-binary systems. Then ternary and higher systems were extrapolated because of the lack of experimental information. Databases for five binary alloy systems and two ternary systems were developed. Along with other existing binary and ternary databases, the full database of the multicomponent Al-Ca-K-Li-Mg-Na system was completed in this project. The methodology in integrating with commercial or other aluminum alloy databases can be developed. The mechanism of sodium-induced high-temperature embrittlement (HTE) of Al-Mg is now understood. Using the thermodynamic database developed in this project, thermodynamic simulations were carried out to investigate the effect of sodium on the HTE of Al-Mg alloys. The simulation results indicated that the liquid miscibility gap resulting from the dissolved sodium in the molten material plays an important role in HTE. A liquid phase forms from the solid face-centered cubic (fcc) phase (most likely at grain boundaries) during cooling, resulting in the occurrence of HTE. Comparison of the thermodynamic simulation results with experimental measurements on the high-temperature ductility of an Al-5Mg-Na alloy shows that HTE occurs in the temperature range at which the liquid phase exists. Based on this fundamental understanding of the HTE mechanism during processing of aluminum alloy, an HTE sensitive zone and a hot-rolling safe zone of the Al-Mg-Na alloys are defined as functions of processing temperature and alloy composition. The tendency of HTE was evaluated based on thermodynamic simulations of the fraction of the intergranular sodium-rich liquid phase. Methods of avoiding HTE during rolling/extrusion of Al-Mg-based alloys were suggested. Energy and environmental benefits from the results of this project could occur through a number of avenues: (1) energy benefits accruing from reduced rejection rates of the aluminum sheet and bar, (2) reduced dross formation during the remelting of the aluminum rejects, and (3) reduced CO2 emission related to the energy savings. The sheet and extruded bar quantities produced in the United States during 2000 were 10,822 and 4,546 million pounds, respectively. It is assumed that 50% of the sheet and 10% of the bar will be affected by implementing the results of this project. With the current process, the rejection rate of sheet and bar is estimated at 5%. Assuming that at least half of the 5% rejection of sheet and bar will be eliminated by using the results of this project and that 4% of the aluminum will be lost through dross (Al2O3) during remelting of the rejects, the full-scale industrial implementation of the project results would lead to energy savings in excess of 6.2 trillion Btu/year and cost savings of $42.7 million by 2020.

  20. Fluid-rock interaction: A reactive transport approach

    SciTech Connect (OSTI)

    Steefel, C.; Maher, K.

    2009-04-01

    Fluid-rock interaction (or water-rock interaction, as it was more commonly known) is a subject that has evolved considerably in its scope over the years. Initially its focus was primarily on interactions between subsurface fluids of various temperatures and mostly crystalline rocks, but the scope has broadened now to include fluid interaction with all forms of subsurface materials, whether they are unconsolidated or crystalline ('fluid-solid interaction' is perhaps less euphonious). Disciplines that previously carried their own distinct names, for example, basin diagenesis, early diagenesis, metamorphic petrology, reactive contaminant transport, chemical weathering, are now considered to fall under the broader rubric of fluid-rock interaction, although certainly some of the key research questions differ depending on the environment considered. Beyond the broadening of the environments considered in the study of fluid-rock interaction, the discipline has evolved in perhaps an even more important way. The study of water-rock interaction began by focusing on geochemical interactions in the absence of transport processes, although a few notable exceptions exist (Thompson 1959; Weare et al. 1976). Moreover, these analyses began by adopting a primarily thermodynamic approach, with the implicit or explicit assumption of equilibrium between the fluid and rock. As a result, these early models were fundamentally static rather than dynamic in nature. This all changed with the seminal papers by Helgeson and his co-workers (Helgeson 1968; Helgeson et al. 1969) wherein the concept of an irreversible reaction path was formally introduced into the geochemical literature. In addition to treating the reaction network as a dynamically evolving system, the Helgeson studies introduced an approach that allowed for the consideration of a multicomponent geochemical system, with multiple minerals and species appearing as both reactants and products, at least one of which could be irreversible. Helgeson's pioneering approach was given a more formal kinetic basis (including the introduction of real time rather than reaction progress as the independent variable) in subsequent studies (Lasaga 1981; Aagaard and Helgeson 1982; Lasaga 1984). The reaction path approach can be used to describe chemical processes in a batch or closed system (e.g., a laboratory beaker), but such systems are of limited interest in the Earth sciences where the driving force for most reactions is transport. Lichtner (1988) clarified the application of the reaction path models to water-rock interaction involving transport by demonstrating that they could be used to describe pure advective transport through porous media. By adopting a reference frame which followed the fluid packet as it moved through the medium, the reaction progress variable could be thought of as travel time instead. Multi-component reactive transport models that could treat any combination of transport and biogeochemical processes date back to the early 1980s. Berner and his students applied continuum reactive transport models to describe processes taking place during the early diagenesis of marine sediments (Berner 1980). Lichtner (1985) outlined much of the basic theory for a continuum model for multicomponent reactive transport. Yeh and Tripathi (1989) also presented the theoretical and numerical basis for the treatment of reactive contaminant transport. Steefel and Lasaga (1994) presented a reactive flow and transport model for nonisothermal, kinetically-controlled water-rock interaction and fracture sealing in hydrothermal systems based on simultaneous numerical solution of both reaction and transport This chapter begins with a review of the important transport processes that affect or even control fluid-rock interaction. This is followed by a general introduction to the governing equations for reactive transport, which are broadly applicable to both qualitative and quantitative interpretations of fluid-rock interactions. This framework is expanded through a discussion of specific topics that are the focus of current research, or are either incompletely understood or not fully appreciated. At this point, the focus shifts to a brief discussion of the three major approaches to modeling multi-scale porous media (1) continuum models, (2) pore scale and pore network models, and (3) hybrid or multi-continuum models. From here, the chapter proceeds to investigate some case studies which illuminate the power of modern numerical reactive transport modeling in deciphering fluid-rock interaction.

  1. Multi-scale Modelling of bcc-Fe Based Alloys for Nuclear Applications

    SciTech Connect (OSTI)

    Malerba, Lorenzo

    2008-07-01

    Understanding the basic mechanisms that determine microstructure changes in neutron irradiated steels is vital for a safe lifetime management of existing nuclear reactors and a safe design of future nuclear options. Low-alloyed ferritic steels containing Cu, Ni, Mn and Si as principal solute atoms are used as structural materials for current reactor vessels. The microstructural evolution under irradiation in alloys is decided by the interplay between defect formation and thermodynamic driving forces, together determining the appearance of phase transformations (precipitation, segregation,...) and favouring or delaying the nucleation and growth of point-defect clusters, their diffusion and their mutual recombination or removal at sinks. A reliable description of the production, evolution and accumulation of radiation damage must therefore start from the atomic level and requires being able to describe multicomponent systems for timescales ranging from few picoseconds to years. This goal demands firstly the fabrication of interatomic potentials for alloys that must be both consistent with the thermodynamic properties of the system and capable of reproducing correctly the characteristic solute-point defect interactions, versus ab initio or experimental data. Secondly the performance of extensive molecular dynamics (MD) simulations, to grasp the main mechanisms of defect production, diffusion, mutual interaction, and interaction with solute atoms and impurities. Thirdly, the development of simulation tools capable of describing the microstructure evolution beyond the time-frame and length-scale of MD, while reproducing as much as possible the atomic-level origin of the mechanisms governing the evolution of the system, including phase changes. In this presentation the results of recent efforts made in this direction in the case of Fe-Cu, Fe-Cr and Fe-Ni alloys, as basic model alloys for the description of steels of technological relevance, are highlighted. In particular, advanced techniques to fit interatomic potentials consistent with thermodynamics are proposed and the results of their application to the mentioned alloys are presented. Next, the development of advanced methods, based on the use of artificial intelligence, to improve both the physical reliability and the computational efficiency of kinetic Monte Carlo codes for the study of point-defect clustering and phase changes beyond the scale of MD, is reported. These recent progresses bear the promise of being able, in the near future, of producing reliable tools for the description of the microstructure evolution of realistic model alloys under irradiation. (author)

  2. Life extension program for the modular caustic side solvent extraction unit at Savannah River Site

    SciTech Connect (OSTI)

    Samadi-Dezfouli, Azadeh

    2012-11-14

    Caustic Side Solvent Extraction (CSSX) is currently used at the U.S. Department of Energy (DOE) Savannah River Site (SRS) for removal of cesium from the high-level salt-wastes stored in underground tanks. At SRS, the CSSX process is deployed in the Modular CSSX Unit (MCU). The CSSX technology utilizes a multi-component organic solvent and annular centrifugal contactors to extract cesium from alkaline salt waste. Coalescers and decanters process the Decontaminated Salt Solution (DSS) and Strip Effluent (SE) streams to allow recovery and reuse of the organic solvent and to limit the quantity of solvent transferred to the downstream facilities. MCU is operated in series with the Actinide Removal Process (ARP) which removes strontium and actinides from salt waste utilizing monosodium titanate. ARP and MCU were developed and implemented as interim salt processing until future processing technology, the CSSX-based Salt Waste Processing Facility (SWPF), is operational. SWPF is slated to come on-line in October 2014. The three year design life of the ARP/MCU process, however, was reached in April 2011. Nevertheless, most of the individual process components are capable of operating longer. An evaluation determined ARP/MCU can operate until 2015 before major equipment failure is expected. The three year design life of the ARP/MCU Life Extension (ARP/MCU LE) program will bridge the gap between current ARP/MCU operations and the start of SWPF operation. The ARP/MCU LE program introduces no new technologies. As a portion of this program, a Next Generation Solvent (NGS) and corresponding flowsheet are being developed to provide a major performance enhancement at MCU. This paper discusses all the modifications performed in the facility to support the ARP/MCU Life Extension. It will also discuss the next generation chemistry, including NGS and new stripping chemistry, which will increase cesium removal efficiency in MCU. Possible implementation of the NGS chemistry in MCU accomplishes two objectives. MCU serves as a demonstration facility for improved flowsheet deployment at SWPF; operating with NGS and boric acid validates improved cesium removal performance and increased throughput as well as confirms Defense Waste Processing Facility (DWPF) ability to vitrify waste streams containing boron. NGS implementation at MCU also aids the ARP/MCU LE operation, mitigating the impacts of delays and sustaining operations until other technology is able to come on-line.

  3. Assessment of Controlling Processes for Field-Scale Uranium Reactive Transport under Highly Transient Flow Conditions

    SciTech Connect (OSTI)

    Ma, Rui; Zheng, Chunmiao; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John M.

    2014-02-13

    This paper presents the results of a comprehensive model-based analysis of a uranium tracer test conducted at the U.S Department of Energy Hanford 300 Area (300A) IFRC site. A three-dimensional multi-component reactive transport model was employed to assess the key factors and processes that control the field-scale uranium reactive transport. Taking into consideration of relevant physical and chemical processes, the selected conceptual/numerical model replicates the spatial and temporal variations of the observed U(VI) concentrations reasonably well in spite of the highly complex field conditions. A sensitivity analysis was performed to interrogate the relative importance of various processes and factors for reactive transport of U(VI) at the field-scale. The results indicate that multi-rate U(VI) sorption/desorption, U(VI) surface complexation reactions, and initial U(VI) concentrations were the most important processes and factors controlling U(VI) migration. On the other hand, cation exchange reactions, the choice of the surface complexation model, and dual-domain mass transfer processes, which were previously identified to be important in laboratory experiments, played less important roles under the field-scale experimental condition at the 300A site. However, the model simulations also revealed that the groundwater chemistry was relatively stable during the uranium tracer experiment and therefore presumably not dynamic enough to appropriately assess the effects of ion exchange reaction and the choice of surface complexation models on U(VI) sorption and desorption. Furthermore, it also showed that the field experimental duration (16 days) was not sufficiently long to precisely assess the role of a majority of the sorption sites that were accessed by slow kinetic processes within the dual domain model. The sensitivity analysis revealed the crucial role of the intraborehole flow that occurred within the long-screened monitoring wells and thus significantly affected both field-scale measurements and simulated U(VI) concentrations as a combined effect of aquifer heterogeneity and highly dynamic flow conditions. Overall, this study, which provides one of the few detailed and highly data-constrained uranium transport simulations, highlights the difference in controlling processes between laboratory and field scale that prevent a simple direct upscaling of laboratory-scale models.

  4. Photodeposition of Pt on Colloidal CdS and CdSe/CdS Semiconductor Nanostructures

    SciTech Connect (OSTI)

    Dukovic, Gordana; Merkle, Maxwell G.; Nelson, James H.; Hughes, Steven M.; Alivisatos, A. Paul

    2008-08-06

    Semiconductor photocatalysis has been identified as a promising avenue for the conversion of solar energy into environmentally friendly fuels, most notably by the production of hydrogen from water.[1-5] Nanometer-scale materials in particular have attracted considerable scientific attention as the building blocks for light-harvesting applications.[6,7] Their desirable attributes include tunability of the optical properties with size, amenability to relatively inexpensive low-temperature processing, and a high degree of synthetic sophistication leading to increasingly complex and multi-functional architectures. For photocatalysis in particular, the high surface-to-volume ratios in nanoscale materials should lead to an increased availability of carriers for redox reactions on the nanoparticle surface. Recombination of photoexcited carriers directly competes with photocatalytic activity.[3] Charge separation is often achieved with multi-component heterostructures. An early example is the case of TiO2 powders functionalized with Pt and RuO2 particles, where photoexcited electrons are transferred to Pt (the reduction site) and holes to RuO2 (the oxidation site).[8] More recently, many colloidally synthesized nanometer-scale metal-semiconductor heterostructures have been reported.[7,9,10] A majority of these structures are made by thermal methods.[7,10] We have chosen to study photochemical formation of metal-semiconductor heterostructures. The detailed understanding of the mechanisms involved in photodeposition of metals on nanometer-scale semiconductors is necessary to enable a high degree of synthetic control. At the same time, because the results of metal deposition can be directly observed by electron microscopy, it can be used to understand how factors such as nanocrystal composition, shape, carrier dynamics, and surface chemistry influence the photochemical properties of semiconductor nanocrystals. In this communication, we report on the photodeposition of Pt on colloidal CdS and CdSe/CdS core/shell nanocrystals. Among the II-VI semiconductors, CdS is of particular interest because it has the correct band alignment for water photolysis[2] and has been demonstrated to be photocatalytically active.[11-16] We have found that the photoexcitation of CdS and CdSe/CdS in the presence of an organometallic Pt precursor leads to deposition of Pt nanoparticles on the semiconductor surface. Stark differences are observed in the Pt nanoparticle location on the two substrates, and the photodeposition can be completely inhibited by the modification of the semiconductor surface. Our results suggest that tuning of the semiconductor band structure, spatial organization and surface chemistry should be crucial in the design of photocatalytic nanostructures.

  5. Structural and Kinetic Studies of Novel Cytochrome P450 Small-Alkane Hydroxylases

    SciTech Connect (OSTI)

    Arnold, Frances H.

    2012-02-27

    The goals of this project are to investigate (1) the kinetics and stabilities of engineered cytochrome P450 (P450) small alkane hydroxylases and their evolutionary intermediates, (2) the structural basis for catalytic proficiency on small alkanes of these engineered P450s, and (3) the changes in redox control resulting from protein engineering. To reach these goals, we have established new methods for determining the kinetics and stabilities of multicomponent P450s such as CYP153A6. Using these, we were able to determine that CYP153A6 is proficient for hydroxylation of alkanes as small as ethane, an activity that has never been observed previously in any natural P450. To elucidate the structures of the engineered P450s, we obtained x-ray diffraction data for two variants in the P450PMO (propane monooxygenase) lineage and a preliminary structure for the most evolved variant. This structure shows changes in the substrate binding regions of the enzyme and a reduction in active site volume that are consistent with the observed changes in substrate specificity from fatty acids in the native enzyme to small alkanes in P450PMO. We also constructed semi-rational designed libraries mutating only residues in the enzyme active site that in one round of mutagenesis and screening produced variants that achieved nearly half of the activity of the most evolved enzymes of the P450PMO lineage. Finally, we found that changes in redox properties of the laboratory-evolved P450 alkane hydroxylases did not reflect the improvement in their electron transfer efficiency. The heme redox potential remained constant throughout evolution, while activity increased and coupling efficiency improved from 10% to 90%. The lack of correlation between heme redox potential and enzyme activity and coupling efficiency led us to search for other enzyme properties that could be better predictors for activity towards small alkanes, specifically methane. We investigated the oxidation potential of the radical oxidants of various P450s directly using a chemical approach to generate the radical in situ. This resulted in the first report of direct methane to methanol conversion by a heme porphyrin catalyst using the soluble P450 from Mycobacterium sp, CYP153A6.

  6. Discovery of New NOx Reduction Catalysts for CIDI Engines Using Combinatorial Techniques

    SciTech Connect (OSTI)

    Blint, Richard J

    2005-08-15

    This project for the discovery of new lean reduction NOx catalysts was initiated on August 16th, 2002 and is now into its fourth year. Several materials have already been identified as NOx reduction catalysts for possible future application. NOx reduction catalysts are a critical need in the North American vehicle market since these catalysts are needed to enable both diesels and lean gasoline engines to meet the 2007-2010 emission standards. Hydrocarbon selective catalytic reduction (SCR) is a preferred technology since it requires no infrastructure changes (as may be expected for urea SCR) and most likely has the simplest engine control strategy of the three proposed NOx reduction approaches. The use of fast throughput techniques and informatics greatly enhances the possibility of discovering new NOx reduction catalysts. Using fast throughput techniques this project has already screened over 3000 new materials and evaluates hundreds of new materials a month. Evaluating such a high number of new materials puts this approach into a very different paradigm than previous discovery approaches for new NOx reduction catalysts. With so much data on materials it is necessary to use statistical techniques to identify the potential catalysts and these statistical techniques are needed to optimize compositions of the multi-component materials that are identified under the program as possible new lean NOx catalysts. Several new materials have conversions in excess of 80% at temperatures above 300 C. That is more than twice the activity of previous HC SCR materials. These materials are candidates for emission control on heavy-duty systems (i.e.; over 8500 pounds gross weight). Tests of one of the downselected materials on an engine dynamometer show NOx reductions greater than 80% under some conditions even though the net NOx reductions on the HWFET and the US06 cycles were relatively low. The program is scheduled to continue until the end of the 2006 calendar year. Work in the final year will focus on continued discovery and identity of candidate materials, and also on refining the engine operating strategies to increase NOx reduction over a full engine cycle.

  7. Leaching of BTEX from Aged Crude Oil Contaminated Model Soils: Experimental and Modeling Results

    SciTech Connect (OSTI)

    Huesemann, Michael H.; Hausmann, Tom S.; Fortman, Timothy J.

    2005-01-01

    It is generally assumed that soil properties such as organic matter content, porosity, and mineral surface area have a significant effect on the bioavailability and leachability of aged petroleum hydrocarbons. In order to test this hypothesis, nine model soils or sorbents (i.e., fine and coarse quartz sand, montmorillonite and kaolinite clay, peat, 60? and 150? silica gel, a loam soil, and non-porous glass beads) were spiked with a crude oil, aged for 27 months in the laboratory, and transferred to glass columns for the performance of continuous flow leaching experiments. The column effluents were periodically sampled for 43 days and analyzed for BTEX. A one-dimensional flow model for predicting the dissolution and dispersion of individual hydrocarbons from a multi-component NAPL such as crude oil was used to fit the leaching data (i.e., the BTEX concentration versus time curves) by adjusting the equilibrium oil-leachate partitioning coefficient (Kol) for each respective hydrocarbon. The Peclet number, which is a measure of dispersion and a required modeling parameter, was measured in separate chloride tracer experiments for each soil column. Results demonstrate that soil properties did not significantly affect the leaching kinetics of BTEX from the columns. Instead, BTEX leaching curves could be successfully fitted with the one-dimensional NAPL dissolution flow model for all sorbents with the exception of montmorillonite clay. The fitting parameter Kol for each hydrocarbon was found to be similar to the Kol values that were independently measured for the same crude oil by Rixey et al. (Journal of Hazardous Materials B, 65: 137-156, 1999). In addition, the fitted Kol values were very similar for BTEX leaching from aged compared to freshly spiked loam soil. These findings indicate that leaching of BTEX in the aged soils that are contaminated with crude oil at the high concentrations commonly found in the environment (i.e., >20,000 mg/kg) was not affected by soil properties or aging but rather was governed by the equilibrium dissolution of these hydrocarbons from the crude oil NAPL that is coating the soil particles.

  8. The diskmass survey. VIII. On the relationship between disk stability and star formation

    SciTech Connect (OSTI)

    Westfall, Kyle B.; Verheijen, Marc A. W.; Andersen, David R.; Bershady, Matthew A.; Martinsson, Thomas P. K.; Swaters, Robert A.

    2014-04-10

    We study the relationship between the stability level of late-type galaxy disks and their star-formation activity using integral-field gaseous and stellar kinematic data. Specifically, we compare the two-component (gas+stars) stability parameter from Romeo and Wiegert (Q {sub RW}), incorporating stellar kinematic data for the first time, and the star-formation rate estimated from 21 cm continuum emission. We determine the stability level of each disk probabilistically using a Bayesian analysis of our data and a simple dynamical model. Our method incorporates the shape of the stellar velocity ellipsoid (SVE) and yields robust SVE measurements for over 90% of our sample. Averaging over this subsample, we find a meridional shape of ?{sub z}/?{sub R}=0.51{sub ?0.25}{sup +0.36} for the SVE and, at 1.5 disk scale lengths, a stability parameter of Q {sub RW} = 2.0 0.9. We also find that the disk-averaged star-formation-rate surface density ( ?-dot {sub e,?}) is correlated with the disk-averaged gas and stellar mass surface densities (? {sub e,} {sub g} and ? {sub e,} {sub *}) and anti-correlated with Q {sub RW}. We show that an anti-correlation between ?-dot {sub e,?} and Q {sub RW} can be predicted using empirical scaling relations, such that this outcome is consistent with well-established statistical properties of star-forming galaxies. Interestingly, ?-dot {sub e,?} is not correlated with the gas-only or star-only Toomre parameters, demonstrating the merit of calculating a multi-component stability parameter when comparing to star-formation activity. Finally, our results are consistent with the Ostriker et al. model of self-regulated star-formation, which predicts ?-dot {sub e,?}/?{sub e,g}??{sub e,?}{sup 1/2}. Based on this and other theoretical expectations, we discuss the possibility of a physical link between disk stability level and star-formation rate in light of our empirical results.

  9. Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Khomami, Bamin; Cui, Shengting; de Almeida, Valmor F.; Felker, Kevin

    2013-05-16

    The purpose of this project is to quantify the interfacial transport of water into the most prevalent nuclear reprocessing solvent extractant mixture, namely tri-butyl- phosphate (TBP) and dodecane, via massively parallel molecular dynamics simulations on the most powerful machines available for open research. Specifically, we will accomplish this objective by evolving the water/TBP/dodecane system up to 1 ms elapsed time, and validate the simulation results by direct comparison with experimentally measured water solubility in the organic phase. The significance of this effort is to demonstrate for the first time that the combination of emerging simulation tools and state-of-the-art supercomputers can provide quantitative information on par to experimental measurements for solvent extraction systems of relevance to the nuclear fuel cycle. Results: Initially, the isolated single component, and single phase systems were studied followed by the two-phase, multicomponent counterpart. Specifically, the systems we studied were: pure TBP; pure n-dodecane; TBP/n-dodecane mixture; and the complete extraction system: water-TBP/n-dodecane two phase system to gain deep insight into the water extraction process. We have completely achieved our goal of simulating the molecular extraction of water molecules into the TBP/n-dodecane mixture up to the saturation point, and obtained favorable comparison with experimental data. Many insights into fundamental molecular level processes and physics were obtained from the process. Most importantly, we found that the dipole moment of the extracting agent is crucially important in affecting the interface roughness and the extraction rate of water molecules into the organic phase. In addition, we have identified shortcomings in the existing OPLS-AA force field potential for long-chain alkanes. The significance of this force field is that it is supposed to be optimized for molecular liquid simulations. We found that it failed for dodecane and/or longer chains for this particular solvent extraction application. We have proposed a simple way to circumvent the artificial crystallization of the chains at ambient temperature.

  10. Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Lee, Mal Soon; McGrail, B. Peter; Rousseau, Roger J.; Glezakou, Vassiliki Alexandra

    2015-10-12

    The interface between a solid and a complex multi-component liquid forms a unique reaction environment whose structure and composition can significantly deviate from either bulk or liquid phase and is poorly understood due the innate difficulty to obtain molecular level information. Feldspar minerals, as typified by the Ca-end member Anorthite, serve as prototypical model systems to assess the reactivity and ion mobility at solid/water-bearing supercritical fluid (WBSF) interfaces due to recent X-ray based measurements that provide information on water-film formation, and cation vacancies at these surfaces. Using density functional theory based molecular dynamics, which allows the evaluation of reactivity and condensed phase dynamics on equal footing, we report on the structure and dynamics of water nucleation and surface aggregation, carbonation and Ca mobilization under geologic carbon sequestration scenarios (T=323 K and P=90 bar). We find that water has a strong enthalpic preference for aggregation on a Ca-rich, O-terminated anorthite (001) surface, but entropy strongly hinders the film formation at very low water concentrations. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies, when in contact with supercritical CO2. Cation vacancies of this type can form readily in the presence of a water layer that allows for facile and enthalpicly favorable Ca2+ extraction and solvation. Apart from providing unprecedented molecular level detail of a complex three component (mineral, water and scCO2) system), this work highlights the ability of modern capabilities of AIMD methods to begin to qualitatively and quantitatively address structure and reactivity at solid-liquid interfaces of high chemical complexity. This work was supported by the US Department of Energy, Office of Fossil Energy (M.-S. L., B. P. M. and V.-A. G.) and the Office of Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences (R.R.), and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided by PNNLs Platform for Institutional Computing (PIC), the W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energys Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

  11. The role of reaction affinity and secondary minerals in regulating chemical weathering rates at the Santa Cruz Soil Chronosequence, California

    SciTech Connect (OSTI)

    Maher, K.; Steefel, C. I.; White, A.F.; Stonestrom, D.A.

    2009-02-25

    In order to explore the reasons for the apparent discrepancy between laboratory and field weathering rates and to determine the extent to which weathering rates are controlled by the approach to thermodynamic equilibrium, secondary mineral precipitation and flow rates, a multicomponent reactive transport model (CrunchFlow) was used to interpret soil profile development and mineral precipitation and dissolution rates at the 226 ka marine terrace chronosequence near Santa Cruz, CA. Aqueous compositions, fluid chemistry, transport, and mineral abundances are well characterized (White et al., 2008, GCA) and were used to constrain the reaction rates for the weathering and precipitating minerals in the reactive transport modeling. When primary mineral weathering rates are calculated with either of two experimentally determined rate constants, the nonlinear, parallel rate law formulation of Hellmann and Tisser and [2006] or the aluminum inhibition model proposed by Oelkers et al. [1994], modeling results are consistent with field-scale observations when independently constrained clay precipitation rates are accounted for. Experimental and field rates, therefore, can be reconciled at the Santa Cruz site. Observed maximum clay abundances in the argillic horizons occur at the depth and time where the reaction fronts of the primary minerals overlap. The modeling indicates that the argillic horizon at Santa Cruz can be explained almost entirely by weathering of primary minerals and in situ clay precipitation accompanied by undersaturation of kaolinite at the top of the profile. The rate constant for kaolinite precipitation was also determined based on model simulations of mineral abundances and dissolved Al, SiO{sub 2}(aq) and pH in pore waters. Changes in the rate of kaolinite precipitation or the flow rate do not affect the gradient of the primary mineral weathering profiles, but instead control the rate of propagation of the primary mineral weathering fronts and thus total mass removed from the weathering profile. Our analysis suggests that secondary clay precipitation is as important as aqueous transport in governing the amount of dissolution that occurs within a profile because clay minerals exert a strong control over the reaction affinity of the dissolving primary minerals. The modeling also indicates that the weathering advance rate and the total mass of mineral dissolved is controlled by the thermodynamic saturation of the primary dissolving phases plagioclase and K-feldspar, as is evident from the difference in propagation rates of the reaction fronts for the two minerals despite their very similar kinetic rate laws.

  12. 200-BP-1 Prototype Hanford Barrier - 15 Years of Performance Monitoring

    SciTech Connect (OSTI)

    Ward, Anderson L.; Link, Steven O.; Draper, Kathryn E.; Clayton, Ray E.

    2009-09-01

    Engineered surface barriers are recognized as a remedial alternative to the removal, treatment and disposal of near-surface contaminants at a variety of waste sites within the DOE complex. One issue impacting their acceptance by stakeholders the use of limited data to predict long-term performance. In 1994, a 2-ha multi-component barrier was constructed over an existing waste disposal site at Hanford using natural materials. Monitoring has been almost continuous for the last 15 yrs and has focused on barrier stability, vegetative cover, plant and animal intrusion, and the components of the water balance, including precipitation, runoff, storage, drainage, and percolation. The total precipitation received from October 1994 through August 2008 was 3311 mm on the northern half (formerly irrigated), and 2638 mm on the southern, non-irrigated half. Water storage in the fine-soil layer shows a cyclic pattern, increasing in the winter and decreasing in the spring and summer to a lower limit of around 100 mm, regardless of precipitation, in response to evapotranspiration. Topographic surveys show the barrier and side slopes to be stable and the pea-gravel admix has proven effective in minimizing erosion through the creation of a desert pavement during deflationary periods. Three runoff events have been observed but the 600-mm design storage capacity has never been exceeded. Total percolation ranged from near zero amounts under the soil-covered plots to over 600 mm under the side slopes. The asphaltic concrete prevented any of this water from reaching the buried waste thereby eliminating the driving force for the contaminant remobilization. Plant surveys show a relatively high coverage of native plants still persists after the initial revegetation although the number of species decreased from 35 in 1994 to 10 in 2009. Ample evidence of insect and small mammal use suggests that the barrier is behaving like a recovering ecosystem. In September 2008, the north half of the barrier was burned to remove vegetation and study the effects of fire on barrier performance. The most immediate effects has been on water storage patterns with the bare surface showing a slower accumulation of water, a smaller peak storage and a delayed release relative to the unburned side due to evaporation . Nonetheless the residual storage at the end of the year was similar for the burned and unburned sides.

  13. Liquid Salts as Media for Process Heat Transfer from VHTR's: Forced Convective Channel Flow Thermal Hydraulics, Materials, and Coating

    SciTech Connect (OSTI)

    Sridharan, Kumar; Anderson, Mark; Allen, Todd; Corradini, Michael

    2012-01-30

    The goal of this NERI project was to perform research on high temperature fluoride and chloride molten salts towards the long-term goal of using these salts for transferring process heat from high temperature nuclear reactor to operation of hydrogen production and chemical plants. Specifically, the research focuses on corrosion of materials in molten salts, which continues to be one of the most significant challenges in molten salts systems. Based on the earlier work performed at ORNL on salt properties for heat transfer applications, a eutectic fluoride salt FLiNaK (46.5% LiF-11.5%NaF-42.0%KF, mol.%) and a eutectic chloride salt (32%MgCl2-68%KCl, mole %) were selected for this study. Several high temperature candidate Fe-Ni-Cr and Ni-Cr alloys: Hastelloy-N, Hastelloy-X, Haynes-230, Inconel-617, and Incoloy-800H, were exposed to molten FLiNaK with the goal of understanding corrosion mechanisms and ranking these alloys for their suitability for molten fluoride salt heat exchanger and thermal storage applications. The tests were performed at 850˚C for 500 h in sealed graphite crucibles under an argon cover gas. Corrosion was noted to occur predominantly from dealloying of Cr from the alloys, an effect that was particularly pronounced at the grain boundaries Alloy weight-loss due to molten fluoride salt exposure correlated with the initial Cr-content of the alloys, and was consistent with the Cr-content measured in the salts after corrosion tests. The alloys’ weight-loss was also found to correlate to the concentration of carbon present for the nominally 20% Cr containing alloys, due to the formation of chromium carbide phases at the grain boundaries. Experiments involving molten salt exposures of Incoloy-800H in Incoloy-800H crucibles under an argon cover gas showed a significantly lower corrosion for this alloy than when tested in a graphite crucible. Graphite significantly accelerated alloy corrosion due to the reduction of Cr from solution by graphite and formation on Cr-carbide on the graphite surface. Ni-electroplating dramatically reduced corrosion of alloys, although some diffusion of Fe and Cr were observed occur through the Ni plating. A pyrolytic carbon and SiC (PyC/SiC) CVD coating was also investigated and found to be effective in mitigating corrosion. The KCl-MgCl2 molten salt was less corrosive than FLiNaK fluoride salts for corrosion tests performed at 850oC. Cr dissolution in the molten chloride salt was still observed and consequently Ni-201 and Hastelloy N exhibited the least depth of attack. Grain-boundary engineering (GBE) of Incoloy 800H improved the corrosion resistance (as measured by weight loss and maximum depth of attack) by nearly 50% as compared to the as-received Incoloy 800H sample. Because Cr dissolution is an important mechanism of corrosion, molten salt electrochemistry experiments were initiated. These experiments were performed using anodic stripping voltammetry (ASV). Using this technique, the reduction potential of Cr was determined against a Pt quasi-reference electrode as well as against a Ni(II)-Ni reference electrode in molten FLiNaK at 650 oC. The integrated current increased linearly with Cr-content in the salt, providing for a direct assessment of the Cr concentration in a given salt of unknown Cr concentration. To study heat transfer mechanisms in these molten salts over the forced and mixed convection regimes, a forced convective loop was constructed to measure heat transfer coefficients, friction factors and corrosion rates in different diameter tubes in a vertical up flow configuration in the laminar flow regime. Equipment and instrumentation for the forced convective loop was designed, constructed, and tested. These include a high temperature centrifugal pump, mass flow meter, and differential pressure sensing capabilities to an uncertainty of < 2 Pa. The heat transfer coefficient for the KCl-MgCl2 salt was measured in two different diameter channels (0.083” and 0.370”). In the 0.083” channel, the experimental heat transfer coefficient was shown to agree with values obtained from heat transfer correlations used for water. In the 0.370” D channel, the experimental heat transfer coefficient data was predictable by either a correlation for mixed convection, or forced convection depending on the value of Gr*/Re. These experiments provided new insights into the construction and operation of molten salt flow systems. The selection of multi-component salts for molten salt flow systems requires knowledge of properties such as melting point, heat capacity, density, and viscosity of these salts. Theoretical models have been developed for the prediction of these properties of multi-component salts.

  14. Premium Fuel Production From Mining and Timber Waste Using Advanced Separation and Pelletizing Technologies

    SciTech Connect (OSTI)

    Honaker, R. Q.; Taulbee, D.; Parekh, B. K.; Tao, D.

    2005-12-05

    The Commonwealth of Kentucky is one of the leading states in the production of both coal and timber. As a result of mining and processing coal, an estimated 3 million tons of fine coal are disposed annually to waste-slurry impoundments with an additional 500 million tons stored at a number of disposal sites around the state due to past practices. Likewise, the Kentucky timber industry discards nearly 35,000 tons of sawdust on the production site due to unfavorable economics of transporting the material to industrial boilers for use as a fuel. With an average heating value of 6,700 Btu/lb, the monetary value of the energy disposed in the form of sawdust is approximately $490,000 annually. Since the two industries are typically in close proximity, one promising avenue is to selectively recover and dewater the fine-coal particles and then briquette them with sawdust to produce a high-value fuel. The benefits are i) a premium fuel product that is low in moisture and can be handled, transported, and utilized in existing infrastructure, thereby avoiding significant additional capital investment and ii) a reduction in the amount of fine-waste material produced by the two industries that must now be disposed at a significant financial and environmental price. As such, the goal of this project was to evaluate the feasibility of producing a premium fuel with a heating value greater than 10,000 Btu/lb from waste materials generated by the coal and timber industries. Laboratory and pilot-scale testing of the briquetting process indicated that the goal was successfully achieved. Low-ash briquettes containing 5% to 10% sawdust were produced with energy values that were well in excess of 12,000 Btu/lb. A major economic hurdle associated with commercially briquetting coal is binder cost. Approximately fifty binder formulations, both with and without lime, were subjected to an extensive laboratory evaluation to assess their relative technical and economical effectiveness as binding agents for the briquetting of 90% coal and 10% sawdust blends. Guar gum, wheat starch, and a multi-component formulation were identified as most cost-effective for the production of briquettes targeted for the pulverized-coal market with costs being around $8 per ton of the coal-sawdust blend. REAX/lime and a second multi-component formulation were identified as the most cost-effective for the production of briquettes targeted for the stoker-coal market. Various sources of sawdust generated from different wood types were also investigated to determine their chemical properties and to evaluate their relative performance when briquetted with clean coal to form a premium fuel. The highest heating values, approaching 7,000 Btu/lb, were obtained from oak. Sawdusts from higher-density, red oak, white oak, hickory, and beech trees provided higher quality briquettes relative to their lower-density counterparts. In addition to sawdust type, a number of other parameters were evaluated to characterize their impact on briquette properties. The parameters that exhibited the greatest impact on briquette performance were binder concentration; sawdust concentration and particle size; cure temperature; and ash content. Parameters that had the least impact on briquette properties, at least over the ranges studied, were moisture content, briquetting force, and briquetting dwell time. The continuous production of briquettes from a blend of coal and sawdust was evaluated using a 200 lbs/hr Komarek Model B-100 briquetter. The heating values of briquettes produced by the unit exceeded the goal of the project by a large margin. A significant observation was the role of feed moisture on the stability of the mass flow rate through the briquetter and on briquette strength. Excessive feed moisture levels caused inconsistent or stoppage of material flow through the feed hopper and resulted in the production of variable-quality briquettes. Obviously, the limit on feed moisture content has a significant impact on the economics of coal-sawdust briquetting since it will ultimately dictate dewatering costs. Interestingly, the maximum feed moisture was found to be dependent to some extent on the binder type with molasses-containing blends being difficult to feed when the moisture content approached 12% while guar gum blends flowed consistently at moisture levels as high as 15% by weight. Due to the low ash and moisture contents of the coal-sawdust briquettes, a production increase of about 50 tons/hr would potentially be realized at a 1,400 ton/hr preparation plant. The overall capital cost of a 50 ton/hr flotation and briquetting addition was estimated to be around $8 million. Based on a conservative briquetting operating cost of $12/ton, the annual profit before taxes was approximated to be $4 million thereby indicating a return on investment in about 2 years. The internal rate of return based on a 10 year life was an attractive 43%.

  15. Implications of Upwells as Hydrodynamic Jets in a Pulse Jet Mixed System

    SciTech Connect (OSTI)

    Pease, Leonard F.; Bamberger, Judith A.; Minette, Michael J.

    2015-08-01

    This report evaluates the physics of the upwell flow in pulse jet mixed systems in the Hanford Tank Waste Treatment and Immobilization Plant (WTP). Although the initial downward flow and radial flow from pulse jet mixers (PJMs) has been analyzed in some detail, the upwells have received considerably less attention despite having significant implications for vessel mixing. Do the upwells behave like jets? How do the upwells scale? When will the central upwell breakthrough? What proportion of the vessel is blended by the upwells themselves? Indeed, how the physics of the central upwell is affected by multiple PJMs (e.g., six in the proposed mixing vessels), non-Newtonian rheology, and significant multicomponent solids loadings remain unexplored. The central upwell must satisfy several criteria to be considered a free jet. First, it must travel for several diameters in a nearly constant direction. Second, its velocity must decay with the inverse of elevation. Third, it should have an approximately Gaussian profile. Fourth, the influence of surface or body forces must be negligible. A combination of historical data in a 12.75 ft test vessel, newly analyzed data from the 8 ft test vessel, and conservation of momentum arguments derived specifically for PJM operating conditions demonstrate that the central upwell satisfies these criteria where vigorous breakthrough is achieved. An essential feature of scaling from one vessel to the next is the requirement that the underlying physics does not change adversely. One may have confidence in scaling if (1) correlations and formulas capture the relevant physics; (2) the underlying physics does not change from the conditions under which it was developed to the conditions of interest; (3) all factors relevant to scaling have been incorporated, including flow, material, and geometric considerations; and (4) the uncertainty in the relationships is sufficiently narrow to meet required specifications. Although the central upwell satisfies these criteria when vigorous breakthrough is achieved, not all available data follow the free jet profile for the central upwell, particularly at lower nozzle velocities. Alternative flow regimes are considered and new models for cloud height, “cavern height,” and the rate of jet penetration (jet celerity) are benchmarked against data to anchor scaling analyses. This analytical modeling effort to provide a technical basis for scaling PJM mixed vessels has significant implications for vessel mixing, because jet physics underlies “cavern” height, cloud height, and the volume of mixing considerations. A new four-parameter cloud height model compares favorably to experimental results. This model is predictive of breakthrough in 8 ft vessel tests with the two-part simulant. Analysis of the upwell in the presence of yield stresses finds evidence of expanding turbulent jets, confined turbulent jets, and confined laminar flows. For each, the critical elevation at which jet momentum depletes is predicted, which compare favorably to experimental cavern height data. Partially coupled momentum and energy balances suggest that these are limiting cases of a gradual transition from a turbulent expanding flow to a confined laminar flow. This analysis of the central upwell alone lays essential groundwork for complete analysis of mode three mixing (i.e., breakthrough with slow peripheral mixing). Consideration of jet celerity shows that the rate of jet penetration is a governing consideration in breakthrough to the surface. Estimates of the volume of mixing are presented. This analysis shows that flow along the vessel wall is sluggish such that the central upwell governs the volume of mixing. This analysis of the central upwell alone lays essential groundwork for complete analysis of mode three mixing and estimates of hydrogen release rates from first principles.

  16. QUANTITATIVE METHODS FOR RESERVOIR CHARACTERIZATION AND IMPROVED RECOVERY: APPLICATION TO HEAVY OIL SANDS

    SciTech Connect (OSTI)

    James W. Castle; Fred J. Molz; Ronald W. Falta; Cynthia L. Dinwiddie; Scott E. Brame; Robert A. Bridges

    2002-10-30

    Improved prediction of interwell reservoir heterogeneity has the potential to increase productivity and to reduce recovery cost for California's heavy oil sands, which contain approximately 2.3 billion barrels of remaining reserves in the Temblor Formation and in other formations of the San Joaquin Valley. This investigation involves application of advanced analytical property-distribution methods conditioned to continuous outcrop control for improved reservoir characterization and simulation, particularly in heavy oil sands. The investigation was performed in collaboration with Chevron Production Company U.S.A. as an industrial partner, and incorporates data from the Temblor Formation in Chevron's West Coalinga Field. Observations of lateral variability and vertical sequences observed in Temblor Formation outcrops has led to a better understanding of reservoir geology in West Coalinga Field. Based on the characteristics of stratigraphic bounding surfaces in the outcrops, these surfaces were identified in the subsurface using cores and logs. The bounding surfaces were mapped and then used as reference horizons in the reservoir modeling. Facies groups and facies tracts were recognized from outcrops and cores of the Temblor Formation and were applied to defining the stratigraphic framework and facies architecture for building 3D geological models. The following facies tracts were recognized: incised valley, estuarine, tide- to wave-dominated shoreline, diatomite, and subtidal. A new minipermeameter probe, which has important advantages over previous methods of measuring outcrop permeability, was developed during this project. The device, which measures permeability at the distal end of a small drillhole, avoids surface weathering effects and provides a superior seal compared with previous methods for measuring outcrop permeability. The new probe was used successfully for obtaining a high-quality permeability data set from an outcrop in southern Utah. Results obtained from analyzing the fractal structure of permeability data collected from the southern Utah outcrop and from core permeability data provided by Chevron from West Coalinga Field were used in distributing permeability values in 3D reservoir models. Spectral analyses and the Double Trace Moment method (Lavallee et al., 1991) were used to analyze the scaling and multifractality of permeability data from cores from West Coalinga Field. T2VOC, which is a numerical flow simulator capable of modeling multiphase, multi-component, nonisothermal flow, was used to model steam injection and oil production for a portion of section 36D in West Coalinga Field. The layer structure and permeability distributions of different models, including facies group, facies tract, and fractal permeability models, were incorporated into the numerical flow simulator. The injection and production histories of wells in the study area were modeled, including shutdowns and the occasional conversion of production wells to steam injection wells. The framework provided by facies groups provides a more realistic representation of the reservoir conditions than facies tracts, which is revealed by a comparison of the history-matching for the oil production. Permeability distributions obtained using the fractal results predict the high degree of heterogeneity within the reservoir sands of West Coalinga Field. The modeling results indicate that predictions of oil production are strongly influenced by the geologic framework and by the boundary conditions. The permeability data collected from the southern Utah outcrop, support a new concept for representing natural heterogeneity, which is called the fractal/facies concept. This hypothesis is one of the few potentially simplifying concepts to emerge from recent studies of geological heterogeneity. Further investigation of this concept should be done to more fully apply fractal analysis to reservoir modeling and simulation. Additional outcrop permeability data sets and further analysis of the data from distinct facies will be needed in order to fully develop

  17. Estimating Residual Solids Volume In Underground Storage Tanks

    SciTech Connect (OSTI)

    Clark, Jason L.; Worthy, S. Jason; Martin, Bruce A.; Tihey, John R.

    2014-01-08

    The Savannah River Site liquid waste system consists of multiple facilities to safely receive and store legacy radioactive waste, treat, and permanently dispose waste. The large underground storage tanks and associated equipment, known as the 'tank farms', include a complex interconnected transfer system which includes underground transfer pipelines and ancillary equipment to direct the flow of waste. The waste in the tanks is present in three forms: supernatant, sludge, and salt. The supernatant is a multi-component aqueous mixture, while sludge is a gel-like substance which consists of insoluble solids and entrapped supernatant. The waste from these tanks is retrieved and treated as sludge or salt. The high level (radioactive) fraction of the waste is vitrified into a glass waste form, while the low-level waste is immobilized in a cementitious grout waste form called saltstone. Once the waste is retrieved and processed, the tanks are closed via removing the bulk of the waste, chemical cleaning, heel removal, stabilizing remaining residuals with tailored grout formulations and severing/sealing external penetrations. The comprehensive liquid waste disposition system, currently managed by Savannah River Remediation, consists of 1) safe storage and retrieval of the waste as it is prepared for permanent disposition; (2) definition of the waste processing techniques utilized to separate the high-level waste fraction/low-level waste fraction; (3) disposition of LLW in saltstone; (4) disposition of the HLW in glass; and (5) closure state of the facilities, including tanks. This paper focuses on determining the effectiveness of waste removal campaigns through monitoring the volume of residual solids in the waste tanks. Volume estimates of the residual solids are performed by creating a map of the residual solids on the waste tank bottom using video and still digital images. The map is then used to calculate the volume of solids remaining in the waste tank. The ability to accurately determine a volume is a function of the quantity and quality of the waste tank images. Currently, mapping is performed remotely with closed circuit video cameras and still photograph cameras due to the hazardous environment. There are two methods that can be used to create a solids volume map. These methods are: liquid transfer mapping / post transfer mapping and final residual solids mapping. The task is performed during a transfer because the liquid level (which is a known value determined by a level measurement device) is used as a landmark to indicate solids accumulation heights. The post transfer method is primarily utilized after the majority of waste has been removed. This method relies on video and still digital images of the waste tank after the liquid transfer is complete to obtain the relative height of solids across a waste tank in relation to known and usable landmarks within the waste tank (cooling coils, column base plates, etc.). In order to accurately monitor solids over time across various cleaning campaigns, and provide a technical basis to support final waste tank closure, a consistent methodology for volume determination has been developed and implemented at SRS.

  18. Assessment of CO2 Sequestration and ECBM Potential of U.S. Coalbeds

    SciTech Connect (OSTI)

    Scott R. Reeves

    2003-03-31

    In October, 2000, the U.S. Department of Energy, through contractor Advanced Resources International, launched a multi-year government-industry R&D collaboration called the Coal-Seq project. The Coal-Seq project is investigating the feasibility of CO{sub 2} sequestration in deep, unmineable coalseams, by performing detailed reservoir studies of two enhanced coalbed methane recovery (ECBM) field projects in the San Juan basin. The two sites are the Allison Unit, operated by Burlington Resources, and into which CO{sub 2} is being injected, and the Tiffany Unit, operating by BP America, into which N{sub 2} is being injected (the interest in understanding the N{sub 2}-ECBM process has important implications for CO{sub 2} sequestration via flue-gas injection). The purposes of the field studies are to understand the reservoir mechanisms of CO{sub 2} and N{sub 2} injection into coalseams, demonstrate the practical effectiveness of the ECBM and sequestration processes, an engineering capability to simulate them, and to evaluate sequestration economics. In support of these efforts, laboratory and theoretical studies are also being performed to understand and model multi-component isotherm behavior, and coal permeability changes due to swelling with CO{sub 2} injection. This report describes the results of an important component of the overall project, applying the findings from the San Juan Basin to a national scale to develop a preliminary assessment of the CO{sub 2} sequestration and ECBM recovery potential of U.S. coalbeds. Importantly, this assessment improves upon previous investigations by (1) including a more comprehensive list of U.S. coal basins, (2) adopting technical rationale for setting upper-bound limits on the results, and (3) incorporating new information on CO{sub 2}/CH{sub 4} replacement ratios as a function of coal rank. Based on the results of the assessment, the following conclusions have been drawn: (1) The CO{sub 2} sequestration capacity of U.S. coalbeds is estimated to be about 90 Gt. Of this, about 38 Gt is in Alaska (even after accounting for high costs associated with this province), 14 Gt is in the Powder River basin, 10 Gt is in the San Juan basin, and 8 Gt is in the Greater Green River basin. By comparison, total CO{sub 2} emissions from power generation plants is currently about 2.2 Gt/year. (2) The ECBM recovery potential associated with this sequestration is estimated to be over 150 Tcf. Of this, 47 Tcf is in Alaska (even after accounting for high costs associated with this province), 20 Tcf is in the Powder River basin, 19 Tcf is in the Greater Green River basin, and 16 Tcf is in the San Juan basin. By comparison, total CBM recoverable resources are currently estimated to be about 170 Tcf. (3) Between 25 and 30 Gt of CO{sub 2} can be sequestered at a profit, and 80-85 Gt can be sequestered at costs of less than $5/ton. These estimates do not include any costs associated with CO{sub 2} capture and transportation, and only represent geologic sequestration. (4) Several Rocky Mountain basins, including the San Juan, Raton, Powder River and Uinta appear to hold the most favorable conditions for sequestration economics. The Gulf Coast and the Central Appalachian basin also appear to hold promise as economic sequestration targets, depending upon gas prices. (5) In general, the 'non-commercial' areas (those areas outside the main play area that are not expected to produce primary CBM commercially) appear more favorable for sequestration economics than the 'commercial' areas. This is because there is more in-place methane to recover in these settings (the 'commercial' areas having already been largely depleted of methane).

  19. Basic Research Needs for Advanced Nuclear Systems. Report of the Basic Energy Sciences Workshop on Basic Research Needs for Advanced Nuclear Energy Systems, July 31-August 3, 2006

    SciTech Connect (OSTI)

    Roberto, J.; Diaz de la Rubia, T.; Gibala, R.; Zinkle, S.; Miller, J.R.; Pimblott, S.; Burns, C.; Raymond, K.; Grimes, R.; Pasamehmetoglu, K.; Clark, S.; Ewing, R.; Wagner, A.; Yip, S.; Buchanan, M.; Crabtree, G.; Hemminger, J.; Poate, J.; Miller, J.C.; Edelstein, N.; Fitzsimmons, T.; Gruzalski, G.; Michaels, G.; Morss, L.; Peters, M.; Talamini, K.

    2006-10-01

    The global utilization of nuclear energy has come a long way from its humble beginnings in the first sustained nuclear reaction at the University of Chicago in 1942. Today, there are over 440 nuclear reactors in 31 countries producing approximately 16% of the electrical energy used worldwide. In the United States, 104 nuclear reactors currently provide 19% of electrical energy used nationally. The International Atomic Energy Agency projects significant growth in the utilization of nuclear power over the next several decades due to increasing demand for energy and environmental concerns related to emissions from fossil plants. There are 28 new nuclear plants currently under construction including 10 in China, 8 in India, and 4 in Russia. In the United States, there have been notifications to the Nuclear Regulatory Commission of intentions to apply for combined construction and operating licenses for 27 new units over the next decade. The projected growth in nuclear power has focused increasing attention on issues related to the permanent disposal of nuclear waste, the proliferation of nuclear weapons technologies and materials, and the sustainability of a once-through nuclear fuel cycle. In addition, the effective utilization of nuclear power will require continued improvements in nuclear technology, particularly related to safety and efficiency. In all of these areas, the performance of materials and chemical processes under extreme conditions is a limiting factor. The related basic research challenges represent some of the most demanding tests of our fundamental understanding of materials science and chemistry, and they provide significant opportunities for advancing basic science with broad impacts for nuclear reactor materials, fuels, waste forms, and separations techniques. Of particular importance is the role that new nanoscale characterization and computational tools can play in addressing these challenges. These tools, which include DOE synchrotron X-ray sources, neutron sources, nanoscale science research centers, and supercomputers, offer the opportunity to transform and accelerate the fundamental materials and chemical sciences that underpin technology development for advanced nuclear energy systems. The fundamental challenge is to understand and control chemical and physical phenomena in multi-component systems from femto-seconds to millennia, at temperatures to 1000?C, and for radiation doses to hundreds of displacements per atom (dpa). This is a scientific challenge of enormous proportions, with broad implications in the materials science and chemistry of complex systems. New understanding is required for microstructural evolution and phase stability under relevant chemical and physical conditions, chemistry and structural evolution at interfaces, chemical behavior of actinide and fission-product solutions, and nuclear and thermomechanical phenomena in fuels and waste forms. First-principles approaches are needed to describe f-electron systems, design molecules for separations, and explain materials failure mechanisms. Nanoscale synthesis and characterization methods are needed to understand and design materials and interfaces with radiation, temperature, and corrosion resistance. Dynamical measurements are required to understand fundamental physical and chemical phenomena. New multiscale approaches are needed to integrate this knowledge into accurate models of relevant phenomena and complex systems across multiple length and time scales.

  20. In Situ Sensors for the Chemical Industry- Final Report

    SciTech Connect (OSTI)

    Tate, J.D.; Knittel, Trevor

    2006-06-30

    The project focused on analytical techniques that can be applied in situ. The innovative component of this project is the focus on achieving a significant breakthrough in two of the three primary Process Analytical (PA) fields. PA measurements can roughly be broken down into: ? Single component measurements, ? Multiple component measurements and ? Multiple component isomer analysis. This project targeted single component measurements and multiple component measurements with two basic technologies, and to move these measurements to the process, achieving many of the process control needs. During the project the following achievements were made: ? Development of a low cost Tunable Diode Laser (TDL) Analyzer system for measurement of 1) Oxygen in process and combustion applications, 2) part per million (ppm) H2O impurities in aggressive service, 3) ppm CO in large scale combustion systems. This product is now commercially available ? Development of a process pathlength enhanced (high sensitivity) Laser Based Analyzer for measurement of product impurities. This product is now commercially available. ? Development of signal processing methods to eliminate measurement errors in complex and changing backgrounds (critical to chemical industry measurements). This development is incorporated into 2 commercially available products. ? Development of signal processing methods to allow multi-component measurements in complex chemical streams. This development is incorporated into 2 commercially available products. ? Development of process interface designs to allow in-situ application of TDL technology in aggressive (corrosive, high temperature, high pressure) commonly found in chemical processes. This development is incorporated in the commercially available ASI TDL analyzer. ? Field proving of 3 laser-based analyzer systems in process control and combustion applications at Dow Chemical. Laser based analyzers have been available for >5yrs, however significant product price/performance issues have minimized their applicability in the chemical industry. In order to take advantage of the promise of this technology a number of technology advances were required, within price limits for market acceptance. This project significantly advanced the state of TDL technology for application in chemical industry applications. With these advances a commercially available product now exists that has already achieved market success and is installed in critical applications. The ability to make fast, sensitive and accurate measurements inside the chemical processes is now delivering improved process control, energy efficiency and emissions control within the U.S. Chemical Industry. Despite the success we enjoyed for the laser-based sensors, there were significant technical barriers for the solid-state sensors. With exception of a generic close-coupled extractive housing and electronics interface, there were significant issues with all of the solid-state sensor devices we sought to develop and test. Ultimately, these issues were roadblocks that prevented further development and testing. The fundamental limitations of available sensor materials that we identified, formulated and tested were overwhelming. This situation forced our team to cancel these portions of the project and focus our resources on laser-based sensor techniques. The barriers of material compatibility, sensitivity, speed of response, chemical interferences, etc. are surmountable in the field of solid-state sensors. Inability to address any single one of these attributes will prevent wide-implementation into this market. This situation is plainly evident by the lack of such devices in the online analyzer market (for petrochemicals).

  1. MODIFIED REVERSE OSMOSIS SYSTEM FOR TREATMENT OF PRODUCED WATERS

    SciTech Connect (OSTI)

    T.M. Whitworth; Liangxiong Li

    2002-09-15

    This report describes work performed during the second year of the project ''Modified reverse osmosis system for treatment of produced waters.'' We performed two series of reverse osmosis experiments using very thin bentonite clay membranes compacted to differing degrees. The first series of 10 experiments used NaCl solutions with membranes that ranged between 0.041 and 0.064mm in thickness. Our results showed compaction of such ultra-thin clay membranes to be problematic. The thickness of the membranes was exceeded by the dimensional variation in the machined experimental cell and this is believed to have resulted in local bypassing of the membrane with a resultant decrease in solute rejection efficiency. In two of the experiments, permeate flow was varied as a percentage of the total flow to investigate results of changing permeate flow on solute rejection. In one experiment, the permeate flow was varied between 2.4 and 10.3% of the total flow with no change in solute rejection. In another experiment, the permeate flow was varied between 24.6 and 52.5% of the total flow. In this experiment, the solute rejection rate decreased as the permeate occupied greater fractions of the total flow. This suggests a maximum solute rejection efficiency for these clay membranes for a permeate flow of between 10.3 and 24.6% of the total; flow. Solute rejection was found to decrease with increasing salt concentration and ranged between 62.9% and 19.7% for chloride and between 61.5 and 16.8% for sodium. Due to problems with the compaction procedure and potential membrane bypassing, these rejection rates are probably not the upper limit for NaCl rejection by bentonite membranes. The second series of four reverse osmosis experiments was conducted with a 0.057mm-thick bentonite membrane and dilutions of a produced water sample with an original TDS of 196,250 mg/l obtained from a facility near Loco Hill, New Mexico, operated by an independent. These experiments tested the separation efficiency of the bentonite membrane for each of the dilutions. We found that membrane efficiency decreased with increasing solute concentration and with increasing TDS. The rejection of SO{sub 4}{sup 2-} was greater than Cl{sup -}. This may be because the SO{sub 4}{sup 2-} concentration was much lower than the Cl{sup -} concentration in the waters tested. The cation rejection sequence varied with solute concentration and TDS. The solute rejection sequence for multi-component solutions is difficult to predict for synthetic membranes; it may not be simple for clay membranes either. The permeate flows in our experiments were 4.1 to 5.4% of the total flow. This suggests that very thin clay membranes may be useful for some separations. Work on development of a spiral-wound clay membrane module found that it is difficult to maintain compaction of the membrane if the membrane is rolled and then inserted in the outer tube. A different design was tried using a cylindrical clay membrane and this also proved difficult to assemble with adequate membrane compaction. The next step is to form the membrane in place using hydraulic pressure on a thin slurry of clay in either water or a nonpolar organic solvent such as ethanol. Technology transfer efforts included four manuscripts submitted to peer-reviewed journals, two abstracts, and chairing a session on clays as membranes at the Clay Minerals Society annual meeting.

  2. Final Report: DOE Award Number: DE-SC0006398, University of CA, San Diego

    SciTech Connect (OSTI)

    Cha, Jennifer

    2015-05-27

    The focus of the proposed research is to direct the assembly of single or binary nanoparticles into meso- or macroscale three-dimensional crystals of any desired configuration and crystallographic orientation without using prohibitively expensive lithographic processes. The epitaxial nucleation of defect-free, surface-bound bulk single crystals will revolutionize technologies for energy to generate new types of solar cells that yield maximum conversion efficiencies. It has been proposed that having a nanostructured bulk hetero-interface will enable efficient charge-carrier separations, similar to organic based heterojunction cells but with potential improvements, including thermal and long-term stability, tunability of energy levels, large adsorption coefficients and carrier multiplication. However, engineering such devices requires nanoscale control and ordering in both 2- and 3-dimensions over macroscopic areas and this has yet to be achieved. In Nature, bulk organic and inorganic materials are arranged into precise and ordered programmed assemblies through the sequestration of raw materials into confined spaces and association through highly specific non-covalent interactions between biomolecules. Using similar strategies, the proposed research will focus on confining metal and semiconductor nanocrystals to pre-determined surface patterns and controlling their arrangement through tunable, orthogonal biomolecular binding. Once a perfect two-dimensional seed layer has been constructed, successive layers of single nanocrystals will be nucleated epitaxially with long-range order and tunable crystallographic orientations. The proposed research exploits the ability of biomolecules to bind specific targets in a tunable, orthogonal, multivalent, and reversible manner to the arrangements of DNA-nanoparticle conjugates on chemically defined surfaces. Through careful balance of the attractive and repulsive forces between the particles, the array, and the outside surface, it is envisioned that single or mixed nanoparticles can be packed to adopt uniform crystal orientation in two and three dimensions from simple mixing and annealing of biomolecule-nanoparticle conjugates with biomolecule-stamped surfaces. To control the crystallographic alignment of each particle with its neighbors, the nanoparticles will be assembled using a mixture of non-covalent biomolecular interactions. To create solar cells in which layers of donor and acceptor nanocrystals that are not only oriented normal to the top and bottom electrodes but are also arranged in a checkerboard pattern, multicomponent nanocrystals (e.g. CdSe, CdTe) will be conjugated with biochemical linkers such that only interactions between the CdTe and CdSe promote particle packing within the array. The proposed research will: (1) elucidate the role of single and binary cooperative particle-DNA interactions in influencing nanoparticle crystallographic orientation in two and three dimensions; (2) understand how confinement of nanoparticles on patterned arrays of biomolecules and modification of the surrounding substrate can nucleate long-range order over macroscopic areas via predefined grain boundaries; and (3) synthesize and characterize DNA conjugated semiconductor nanocrystals and assemble them into 2- and 3-D binary superlattice arrays for photovoltaics.

  3. Improved Mobility Control for Carbon Dioxide (CO{sub 2}) Enhanced Oil Recovery Using Silica-Polymer-Initiator (SPI) Gels

    SciTech Connect (OSTI)

    Oglesby, Kenneth

    2014-01-31

    SPI gels are multi-component silicate based gels for improving (areal and vertical) conformance in oilfield enhanced recovery operations, including water-floods and carbon dioxide (CO{sub 2}) floods, as well as other applications. SPI mixtures are like-water when pumped, but form light up to very thick, paste-like gels in contact with CO{sub 2}. When formed they are 3 to 10 times stronger than any gelled polyacrylamide gel now available, however, they are not as strong as cement or epoxy, allowing them to be washed / jetted out of the wellbore without drilling. This DOE funded project allowed 8 SPI field treatments to be performed in 6 wells (5 injection wells and 1 production well) in 2 different fields with different operators, in 2 different basins (Gulf Coast and Permian) and in 2 different rock types (sandstone and dolomite). Field A was in a central Mississippi sandstone that injected CO{sub 2} as an immiscible process. Field B was in the west Texas San Andres dolomite formation with a mature water-alternating-gas miscible CO{sub 2} flood. Field A treatments are now over 1 year old while Field B treatments have only 4 months data available under variable WAG conditions. Both fields had other operational events and well work occurring before/ during / after the treatments making definitive evaluation difficult. Laboratory static beaker and dynamic sand pack tests were performed with Ottawa sand and both fields’ core material, brines and crude oils to improve SPI chemistry, optimize SPI formulations, ensure SPI mix compatibility with field rocks and fluids, optimize SPI treatment field treatment volumes and methods, and ensure that strong gels set in the reservoir. Field quality control procedures were designed and utilized. Pre-treatment well (surface) injectivities ranged from 0.39 to 7.9 MMCF/psi. The SPI treatment volumes ranged from 20.7 cubic meters (m{sup 3}, 5460 gallons/ 130 bbls) to 691 m{sup 3} (182,658 gallons/ 4349 bbls). Various size and types of chemical/ water buffers before and after the SPI mix ensured that pre-gelled SPI mix got out into the formation before setting into a gel. SPI gels were found to be 3 to 10 times stronger than any commercially available cross-linked polyacrylamide gels based on Penetrometer and Bulk Gel Shear Testing. Because of SPI’s unique chemistry with CO{sub 2}, both laboratory and later field tests demonstrated that multiple, smaller volume SPI treatments maybe more effective than one single large SPI treatment. CO{sub 2} injectivities in injection well in both fields were reduced by 33 to 70% indicating that injected CO{sub 2} is now going into new zones. This reduction has lasted 1+ year in Field A. Oil production increased and CO{sub 2} production decreased in 5 Field A production wells, offsets to Well #1 injector, for a total of about 2,250 m{sup 3} (600,000 gallons/ 14,250 bbls) of incremental oil production- a $140 / SPI bbl return. Treated marginal production well, Field A Well #2, immediately began showing increased oil production totaling 238 m{sup 3} (63,000 gallons/ 1500 BBLs) over 1 year and an immediate 81% reduced gas-oil ratio.

  4. SAMPLING AND MASS SPECTROMETRY APPROACHES FOR THE DETECTION OF DRUGS AND FOREIGN CONTAMINANTS IN BREATH FOR HOMELAND SECURITY APPLICATIONS

    SciTech Connect (OSTI)

    Martin, A N

    2009-01-27

    Homeland security relies heavily on analytical chemistry to identify suspicious materials and persons. Traditionally this role has focused on attribution, determining the type and origin of an explosive, for example. But as technology advances, analytical chemistry can and will play an important role in the prevention and preemption of terrorist attacks. More sensitive and selective detection techniques can allow suspicious materials and persons to be identified even before a final destructive product is made. The work presented herein focuses on the use of commercial and novel detection techniques for application to the prevention of terrorist activities. Although drugs are not commonly thought of when discussing terrorism, narcoterrorism has become a significant threat in the 21st century. The role of the drug trade in the funding of terrorist groups is prevalent; thus, reducing the trafficking of illegal drugs can play a role in the prevention of terrorism by cutting off much needed funding. To do so, sensitive, specific, and robust analytical equipment is needed to quickly identify a suspected drug sample no matter what matrix it is in. Single Particle Aerosol Mass Spectrometry (SPAMS) is a novel technique that has previously been applied to biological and chemical detection. The current work applies SPAMS to drug analysis, identifying the active ingredients in single component, multi-component, and multi-tablet drug samples in a relatively non-destructive manner. In order to do so, a sampling apparatus was created to allow particle generation from drug tablets with on-line introduction to the SPAMS instrument. Rules trees were developed to automate the identification of drug samples on a single particle basis. A novel analytical scheme was also developed to identify suspect individuals based on chemical signatures in human breath. Human breath was sampled using an RTube{trademark} and the trace volatile organic compounds (VOCs) were preconcentrated using solid phase microextraction (SPME) and identified using gas chromatography - mass spectrometry (GC-MS). Modifications to the sampling apparatus allowed for increased VOC collection efficiency, and reduced the time of sampling and analysis by over 25%. The VOCs are present in breath due to either endogenous production, or exposure to an external source through absorption, inhalation, or ingestion. Detection of these exogenous chemicals can provide information on the prior location and activities of the subject. Breath samples collected before and after exposure in a hardware store and nail salon were analyzed to investigate the prior location of a subject; breath samples collected before and after oral exposure to terpenes and terpenoid compounds, pseudoephedrine, and inhalation exposure to hexamine and other explosive related compounds were analyzed to investigate the prior activity of a subject. The elimination of such compounds from the body was also monitored. In application, this technique may provide an early warning system to identify persons of interest in the prevention and preemption stages of homeland security.

  5. Design and Implementation of Energized Fracture Treatment in Tight Gas Sands

    SciTech Connect (OSTI)

    Mukul Sharma; Kyle Friehauf

    2009-12-31

    Hydraulic fracturing is essential for producing gas and oil at an economic rate from low permeability sands. Most fracturing treatments use water and polymers with a gelling agent as a fracturing fluid. The water is held in the small pore spaces by capillary pressure and is not recovered when drawdown pressures are low. The un-recovered water leaves a water saturated zone around the fracture face that stops the flow of gas into the fracture. This is a particularly acute problem in low permeability formations where capillary pressures are high. Depletion (lower reservoir pressures) causes a limitation on the drawdown pressure that can be applied. A hydraulic fracturing process can be energized by the addition of a compressible, sometimes soluble, gas phase into the treatment fluid. When the well is produced, the energized fluid expands and gas comes out of solution. Energizing the fluid creates high gas saturation in the invaded zone, thereby facilitating gas flowback. A new compositional hydraulic fracturing model has been created (EFRAC). This is the first model to include changes in composition, temperature, and phase behavior of the fluid inside the fracture. An equation of state is used to evaluate the phase behavior of the fluid. These compositional effects are coupled with the fluid rheology, proppant transport, and mechanics of fracture growth to create a general model for fracture creation when energized fluids are used. In addition to the fracture propagation model, we have also introduced another new model for hydraulically fractured well productivity. This is the first and only model that takes into account both finite fracture conductivity and damage in the invaded zone in a simple analytical way. EFRAC was successfully used to simulate several fracture treatments in a gas field in South Texas. Based on production estimates, energized fluids may be required when drawdown pressures are smaller than the capillary forces in the formation. For this field, the minimum CO{sub 2} gas quality (volume % of gas) recommended is 30% for moderate differences between fracture and reservoir pressures (2900 psi reservoir, 5300 psi fracture). The minimum quality is reduced to 20% when the difference between pressures is larger, resulting in additional gas expansion in the invaded zone. Inlet fluid temperature, flow rate, and base viscosity did not have a large impact on fracture production. Finally, every stage of the fracturing treatment should be energized with a gas component to ensure high gas saturation in the invaded zone. A second, more general, sensitivity study was conducted. Simulations show that CO{sub 2} outperforms N{sub 2} as a fluid component because it has higher solubility in water at fracturing temperatures and pressures. In fact, all gas components with higher solubility in water will increase the fluid's ability to reduce damage in the invaded zone. Adding methanol to the fracturing solution can increase the solubility of CO{sub 2}. N{sub 2} should only be used if the gas leaks-off either during the creation of the fracture or during closure, resulting in gas going into the invaded zone. Experimental data is needed to determine if the gas phase leaks-off during the creation of the fracture. Simulations show that the bubbles in a fluid traveling across the face of a porous medium are not likely to attach to the surface of the rock, the filter cake, or penetrate far into the porous medium. In summary, this research has created the first compositional fracturing simulator, a useful tool to aid in energized fracture design. We have made several important and original conclusions about the best practices when using energized fluids in tight gas sands. The models and tools presented here may be used in the future to predict behavior of any multi-phase or multi-component fracturing fluid system.

  6. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    SciTech Connect (OSTI)

    Zheng, L.; Spycher, N.; Xu, T.; Apps, J.; Kharaka, Y.; Birkholzer, J.T.

    2010-11-05

    In this study, reactive transport simulations were used to assess the mobilization and transport of organics with supercritical CO{sub 2} (SCC), and the co-injection and transport of H{sub 2}S with SCC. These processes were evaluated at conditions of typical storage reservoirs, and for cases of hypothetical leakage from a reservoir to an overlying shallower fresh water aquifer. Modeling capabilities were developed to allow the simulation of multiphase flow and transport of H{sub 2}O, CO{sub 2}, H{sub 2}S, as well as specific organic compounds (benzene), coupled with multicomponent geochemical reaction and transport. This included the development of a new simulator, TMVOC-REACT, starting from existing modules of the TOUGH2 family of codes. This work also included an extensive literature review, calculation, and testing of phase-partitioning properties for mixtures of the phases considered. The reactive transport simulations presented in this report are primarily intended to illustrate the capabilities of the new simulator. They are also intended to help evaluate and understand various processes at play, in a more qualitative than quantitative manner, and only for hypothetical scenarios. Therefore, model results are not intended as realistic assessments of groundwater quality changes for specific locations, and they certainly do not provide an exhaustive evaluation of all possible site conditions, especially given the large variability and uncertainty in hydrogeologic and geochemical parameter input into simulations. The first step in evaluating the potential mobilization and transport of organics was the identification of compounds likely to be present in deep storage formations, and likely to negatively impact freshwater aquifers if mobilized by SCC. On the basis of a literature review related to the occurrence of these organic compounds, their solubility in water and SCC, and their toxicity (as reflected by their maximum contaminant levels MCL), benzene was selected as a key compound for inclusion into numerical simulations. Note that considering additional organic compounds and/or mixtures of such compounds in the simulations was beyond the scope of this study, because of the effort required to research, calculate, and validate the phase-partitioning data necessary for simulations. The injection of CO{sub 2} into a deep saline aquifer was simulated, followed by modeling the leaching of benzene by SCC and transport of benzene to an overlying aquifer along a hypothetical leakage pathway. One- and two-dimensional models were set up for this purpose. The target storage formation was assumed to initially contain about 10{sup -4} ppm benzene. Model results indicate that: (1) SCC efficiently extracts benzene from the storage formation. (2) Assuming equilibrium, the content of benzene in SCC is roportional to the concentration of benzene in the aqueous and solid phases. (3) Benzene may co-migrate with CO{sub 2} into overlying aquifers if a leakage pathway is present. Because the aqueous solubility of benzene in contact with CO{sub 2} is lower than the aqueous solubility of CO{sub 2}, benzene is actually enriched in the CO{sub 2} phase as the plume advances. (4) For the case studied here, the resulting aqueous benzene concentration in the overlying aquifer is on the same order of magnitude as the initial concentration in the storage formation. This generic modeling study illustrates, in a semi-quantitative manner, the possible mobilization of benzene by SCC. The extent to which the mobilization of this organic compound evolves temporally and spatially depends on a large number of controlling parameters and is largely site specific. Therefore, for more 'truly' predictive work, further sensitivity studies should be conducted, and further modeling should be integrated with site-specific laboratory and/or field experimental data. The co-injection of H{sub 2}S with CO{sub 2} into a deep saline aquifer was also simulated. In addition, the model considered leakage of the supercritical CO{sub 2}+H{sub 2}S mixture along a preferential pathway to an overlying fresh-water aquifer, followed by reaction of the CO{sub 2}+H{sub 2}S mixture with that aquifer. A simple 2-D model that included a storage formation and a sealing aquitard was developed to simulate the movement of H{sub 2}S in a typical CO{sub 2} storage formation. Model results indicate that H{sub 2}S is stripped off at the edge of the advancing supercritical plume, because of the H{sub 2}S preferential solubility in water compared to CO{sub 2}. The magnitude of H{sub 2}S preferential dissolution, however, decreases with decreasing temperature and pressure. To capture this behavior and evaluate the breakthrough of H{sub 2}S through a leakage pathway (from the deep storage formation to a shallower aquifer), another model was constructed, considering a storage formation, an overlying aquifer, and a vertical leakage pathway between them.

  7. Biomass Gasification Research Facility Final Report

    SciTech Connect (OSTI)

    Snyder, Todd R.; Bush, Vann; Felix, Larry G.; Farthing, William E.; Irvin, James H.

    2007-09-30

    While thermochemical syngas production facilities for biomass utilization are already employed worldwide, exploitation of their potential has been inhibited by technical limitations encountered when attempting to obtain real-time syngas compositional data required for process optimization, reliability, and syngas quality assurance. To address these limitations, the Gas Technology Institute (GTI) carried out two companion projects (under US DOE Cooperative Agreements DE-FC36-02GO12024 and DE-FC36-03GO13175) to develop and demonstrate the equipment and methods required to reliably and continuously obtain accurate and representative on-line syngas compositional data. These objectives were proven through a stepwise series of field tests of biomass and coal gasification process streams. GTI developed the methods and hardware for extractive syngas sample stream delivery and distribution, necessary to make use of state-of-the-art on-line analyzers to evaluate and optimize syngas cleanup and conditioning. The primary objectives of Cooperative Agreement DE-FC36-02GO12024 were the selection, acquisition, and application of a suite of gas analyzers capable of providing near real-time gas analyses to suitably conditioned syngas streams. A review was conducted of sampling options, available analysis technologies, and commercially available analyzers, that could be successfully applied to the challenging task of on-line syngas characterization. The majority of thermochemical process streams comprise multicomponent gas mixtures that, prior to crucial, sequential cleanup procedures, include high concentrations of condensable species, multiple contaminants, and are often produced at high temperatures and pressures. Consequently, GTI engaged in a concurrent effort under Cooperative Agreement DE-FC36-03GO13175 to develop the means to deliver suitably prepared, continuous streams of extracted syngas to a variety of on-line gas analyzers. The review of candidate analysis technology also addressed safety concerns associated with thermochemical process operation that constrain the location and configuration of potential gas analysis equipment. Initial analyzer costs, reliability, accuracy, and operating and maintenance costs were also considered prior to the assembly of suitable analyzers for this work. Initial tests at GTI’s Flex-Fuel Test Facility (FFTF) in late 2004 and early 2005 successfully demonstrated the transport and subsequent analysis of a single depressurized, heat-traced syngas stream to a single analyzer (an Industrial Machine and Control Corporation (IMACC) Fourier-transform infrared spectrometer (FT-IR)) provided by GTI. In March 2005, our sampling approach was significantly expanded when this project participated in the U.S. DOE’s Novel Gas Cleaning (NGC) project. Syngas sample streams from three process locations were transported to a distribution manifold for selectable analysis by the IMACC FT-IR, a Stanford Research Systems QMS300 Mass Spectrometer (SRS MS) obtained under this Cooperative Agreement, and a Varian micro gas chromatograph with thermal conductivity detector (μGC) provided by GTI. A syngas stream from a fourth process location was transported to an Agilent Model 5890 Series II gas chromatograph for highly sensitive gas analyses. The on-line analyses made possible by this sampling system verified the syngas cleaning achieved by the NGC process. In June 2005, GTI collaborated with Weyerhaeuser to characterize the ChemrecTM black liquor gasifier at Weyerhaeuser’s New Bern, North Carolina pulp mill. Over a ten-day period, a broad range of process operating conditions were characterized with the IMACC FT-IR, the SRS MS, the Varian μGC, and an integrated Gas Chromatograph, Mass Selective Detector, Flame Ionization Detector and Sulfur Chemiluminescence Detector (GC/MSD/FID/SCD) system acquired under this Cooperative Agreement from Wasson-ECE. In this field application, a single sample stream was extracted from this low-pressure, low-temperature process and successfully analyzed by these devices. In late 2005, GTI conducted intensive field characterizations of biomass-derived syngas at GTI’s FFTF during a concurrent test of pelletized wood-fueled gasification and catalyst performance investigated under Cooperative Agreement DE-FG36-04GO14314. In 2006 GTI continued its sampling development and verification activities at GTI’s FFTF with a follow-on set of calibration measurements. The combination of the sample conditioning and sample stream transport methods developed under Cooperative Agreement DE-FC36-03GO13175, and the assembly and coordination of gas analyzers and data collection and analyses under Cooperative Agreement DE-FC36-02GO12024, have provided a new, powerful, enabling capability for on-line data characterizations of biomass- and coal-derived syngas from thermochemical conversion process streams.