National Library of Energy BETA

Sample records for fundamental thermodynamic parameters

  1. Adsorption Thermodynamics and Intrinsic Activation Parameters...

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

    Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites Previous Next List Amber Janda, Bess...

  2. FUNDAMENTAL PARAMETERS AND CHEMICAL COMPOSITION OF ARCTURUS

    SciTech Connect (OSTI)

    Ramirez, I. [Observatories of the Carnegie Institution for Science, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Allende Prieto, C., E-mail: ivan@obs.carnegiescience.edu, E-mail: callende@iac.es [Instituto de Astrofisica de Canarias, 38205 La Laguna, Tenerife (Spain)

    2011-12-20

    We derive a self-consistent set of atmospheric parameters and abundances of 17 elements for the red giant star Arcturus: T{sub eff} = 4286 {+-} 30 K, log g = 1.66 {+-} 0.05, and [Fe/H] = -0.52 {+-} 0.04. The effective temperature was determined using model atmosphere fits to the observed spectral energy distribution from the blue to the mid-infrared (0.44 to 10 {mu}m). The surface gravity was calculated using the trigonometric parallax of the star and stellar evolution models. A differential abundance analysis relative to the solar spectrum allowed us to derive iron abundances from equivalent width measurements of 37 Fe I and 9 Fe II lines, unblended in the spectra of both Arcturus and the Sun; the [Fe/H] value adopted is derived from Fe I lines. We also determine the mass, radius, and age of Arcturus: M = 1.08 {+-} 0.06 M{sub Sun }, R = 25.4 {+-} 0.2 R{sub Sun }, and {tau} = 7.1{sup +1.5}{sub -1.2} Gyr. Finally, abundances of the following elements are measured from an equivalent width analysis of atomic features: C, O, Na, Mg, Al, Si, K, Ca, Sc, Ti, V, Cr, Mn, Co, Ni, and Zn. We find the chemical composition of Arcturus typical of that of a local thick-disk star, consistent with its kinematics.

  3. DOE-HDBK-1012/1-92; DOE Fundamentals Handbook Thermodynamics...

    Office of Environmental Management (EM)

    1-92 JUNE 1992 DOE FUNDAMENTALS HANDBOOK THERMODYNAMICS, HEAT TRANSFER, AND FLUID FLOW Volume 1 of 3 U.S. Department of Energy FSC-6910 Washington, D.C. 20585 Distribution ...

  4. Fundamental Thermodynamics of Actinide-Bearing Mineral Waste Forms - Final Report

    SciTech Connect (OSTI)

    Williamson, Mark A.; Ebbinghaus, Bartley B.; Navrotsky, Alexandra

    2001-03-01

    The end of the Cold War raised the need for the technical community to be concerned with the disposition of excess nuclear weapon material. The plutonium will either be converted into mixed-oxide fuel for use in nuclear reactors or immobilized in glass or ceramic waste forms and placed in a repository. The stability and behavior of plutonium in the ceramic materials as well as the phase behavior and stability of the ceramic material in the environment is not well established. In order to provide technically sound solutions to these issues, thermodynamic data are essential in developing an understanding of the chemistry and phase equilibria of the actinide-bearing mineral waste form materials proposed as immobilization matrices. Mineral materials of interest include zircon, zirconolite, and pyrochlore. High temperature solution calorimetry is one of the most powerful techniques, sometimes the only technique, for providing the fundamental thermodynamic data needed to establish optimum material fabrication parameters, and more importantly understand and predict the behavior of the mineral materials in the environment. The purpose of this project is to experimentally determine the enthalpy of formation of actinide orthosilicates, the enthalpies of formation of actinide substituted zirconolite and pyrochlore, and develop an understanding of the bonding characteristics and stabilities of these materials.

  5. DOE Fundamentals Handbook: Thermodynamics, Heat Transfer, and Fluid Flow, Volume 3

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Thermodynamics, Heat Transfer, and Fluid Flow Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the thermal sciences. The handbook includes information on thermodynamics and the properties of fluids; the three modes of heat transfer -- conduction, convection, and radiation; and fluid flow, and the energy relationships in fluid systems. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility fluid systems.

  6. DOE Fundamentals Handbook: Thermodynamics, Heat Transfer, and Fluid Flow, Volume 1

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Thermodynamics, Heat Transfer, and Fluid Flow Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the thermal sciences. The handbook includes information on thermodynamics and the properties of fluids; the three modes of heat transfer -- conduction, convection, and radiation; and fluid flow, and the energy relationships in fluid systems. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility fluid systems.

  7. DOE Fundamentals Handbook: Thermodynamics, Heat Transfer, and Fluid Flow, Volume 2

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Thermodynamics, Heat Transfer, and Fluid Flow Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the thermal sciences. The handbook includes information on thermodynamics and the properties of fluids; the three modes of heat transfer -- conduction, convection, and radiation; and fluid flow, and the energy relationships in fluid systems. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility fluid systems.

  8. Synthesis, characterization, and thermodynamic parameters of vanadium dioxide

    SciTech Connect (OSTI)

    Qi Ji [Department of Chemical Engineering of Material, School of Chemical Engineering, Dalian University of Technology, 158 Zhongshan Road, Dalian 116012 (China); Department of Chemical Engineering, Dalian Life Science College, Dalian Nationalities University, 18 Laohe West Road, Dalian 116600 (China); Ning Guiling [Department of Chemical Engineering of Material, School of Chemical Engineering, Dalian University of Technology, 158 Zhongshan Road, Dalian 116012 (China)], E-mail: ninggl@dlut.edu.cn; Lin Yuan [Department of Chemical Engineering of Material, School of Chemical Engineering, Dalian University of Technology, 158 Zhongshan Road, Dalian 116012 (China)

    2008-08-04

    A novel process was developed for synthesizing pure thermochromic vanadium dioxide (VO{sub 2}) by thermal reduction of vanadium pentoxide (V{sub 2}O{sub 5}) in ammonia gas. The process of thermal reduction of V{sub 2}O{sub 5} was optimized by both experiments and modeling of thermodynamic parameters. The product VO{sub 2} was characterized by means of X-ray diffraction (XRD), X-ray photoelectron spectrometry (XPS), scanning electron microscopy (SEM), thermogravimetric analysis (TG), and differential scanning calorimetry (DSC). The experimental results indicated that pure thermochromic VO{sub 2} crystal particles were successfully synthesized. The phase transition temperature of the VO{sub 2} is approximately 342.6 K and the enthalpy of phase transition is 44.90 J/g.

  9. Fundamental

    Office of Scientific and Technical Information (OSTI)

    \. * : TID-267 11-P2 '4 ' Fundamental Aspects of Nuclear Reactor Fuel Elements Solutions to Problems Donald R. Olander Department ~- of Nuclear Engineering University of Cacfornia, kerkeley NOTICE lXlhh report was prepared 8s an account of work sponsored by the United States Government. Neither the United States nor the United Stated Energy Research and Dcvelopmnt Administration, nor m y of their employee, nor any of their contractors. subeontrseton. or their employes, mkn any ~v~rrsnty. exprcu

  10. 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.

  11. 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

  12. On equivalence of high temperature series expansion and coupling parameter series expansion in thermodynamic perturbation theory of fluids

    SciTech Connect (OSTI)

    Sai Venkata Ramana, A.

    2014-04-21

    The coupling parameter series expansion and the high temperature series expansion in the thermodynamic perturbation theory of fluids are shown to be equivalent if the interaction potential is pairwise additive. As a consequence, for the class of fluids with the potential having a hardcore repulsion, if the hard-sphere fluid is chosen as reference system, the terms of coupling parameter series expansion for radial distribution function, direct correlation function, and Helmholtz free energy follow a scaling law with temperature. The scaling law is confirmed by application to square-well fluids.

  13. Electrochemical thermodynamic measurement system

    DOE Patents [OSTI]

    Reynier, Yvan; Yazami, Rachid; Fultz, Brent T.

    2009-09-29

    The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

  14. Precision Plutonium Thermodynamics (Technical Report) | SciTech...

    Office of Scientific and Technical Information (OSTI)

    This presentation discusses some of the fundamental characteristics of a solid and how they can be used to observe thermodynamic changes. Authors: Migliori, Albert 1 + Show ...

  15. Actinide Thermodynamics at Elevated Temperatures

    SciTech Connect (OSTI)

    Friese, Judah I.; Rao, Linfeng; Xia, Yuanxian; Bachelor, Paula P.; Tian, Guoxin

    2007-11-16

    The postclosure chemical environment in the proposed Yucca Mountain repository is expected to experience elevated temperatures. Predicting migration of actinides is possible if sufficient, reliable thermodynamic data on hydrolysis and complexation are available for these temperatures. Data are scarce and scattered for 25 degrees C, and nonexistent for elevated temperatures. This collaborative project between LBNL and PNNL collects thermodynamic data at elevated temperatures on actinide complexes with inorganic ligands that may be present in Yucca Mountain. The ligands include hydroxide, fluoride, sulfate, phosphate and carbonate. Thermodynamic parameters of complexation, including stability constants, enthalpy, entropy and heat capacity of complexation, are measured with a variety of techniques including solvent extraction, potentiometry, spectrophotometry and calorimetry

  16. Exact solution of the thermodynamics and size parameters of a polymer confined to a lattice of finite size: Large chain limit

    SciTech Connect (OSTI)

    Snyder, Chad R. Guttman, Charles M.; Di Marzio, Edmund A.

    2014-01-21

    We extend the exact solutions of the Di Marzio-Rubin matrix method for the thermodynamic properties, including chain density, of a linear polymer molecule confined to walk on a lattice of finite size. Our extensions enable (a) the use of higher dimensions (explicit 2D and 3D lattices), (b) lattice boundaries of arbitrary shape, and (c) the flexibility to allow each monomer to have its own energy of attraction for each lattice site. In the case of the large chain limit, we demonstrate how periodic boundary conditions can also be employed to reduce computation time. Advantages to this method include easy definition of chemical and physical structure (or surface roughness) of the lattice and site-specific monomer-specific energetics, and straightforward relatively fast computations. We show the usefulness and ease of implementation of this extension by examining the effect of energy variation along the lattice walls of an infinite rectangular cylinder with the idea of studying the changes in properties caused by chemical inhomogeneities on the surface of the box. Herein, we look particularly at the polymer density profile as a function of temperature in the confined region for very long polymers. One particularly striking result is the shift in the critical condition for adsorption due to surface energy inhomogeneities and the length scale of the inhomogeneities; an observation that could have important implications for polymer chromatography. Our method should have applications to both copolymers and biopolymers of arbitrary molar mass.

  17. DOE fundamentals handbook: Chemistry

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. This volume contains the following modules: reactor water chemistry (effects of radiation on water chemistry, chemistry parameters), principles of water treatment (purpose; treatment processes [ion exchange]; dissolved gases, suspended solids, and pH control; water purity), and hazards of chemicals and gases (corrosives [acids, alkalies], toxic compounds, compressed gases, flammable/combustible liquids).

  18. Fundamentals of preparative and nonlinear chromatography

    SciTech Connect (OSTI)

    Guiochon, Georges A; Felinger, Attila; Katti, Anita; Shirazi, Dean G

    2006-02-01

    The second edition of Fundamentals of Preparative and Nonlinear Chromatography is devoted to the fundamentals of a new process of purification or extraction of chemicals or proteins widely used in the pharmaceutical industry and in preparative chromatography. This process permits the preparation of extremely pure compounds satisfying the requests of the US Food and Drug Administration. The book describes the fundamentals of thermodynamics, mass transfer kinetics, and flow through porous media that are relevant to chromatography. It presents the models used in chromatography and their solutions, discusses the applications made, describes the different processes used, their numerous applications, and the methods of optimization of the experimental conditions of this process.

  19. Thermodynamic States in Explosion Fields

    SciTech Connect (OSTI)

    Kuhl, A L

    2010-03-12

    We investigate the thermodynamic states occurring in explosion fields from condensed explosive charges. These states are often modeled with a Jones-Wilkins-Lee (JWL) function. However, the JWL function is not a Fundamental Equation of Thermodynamics, and therefore cannot give a complete specification of such states. We use the Cheetah code of Fried to study the loci of states of the expanded detonation products gases from C-4 charges, and their combustion products air. In the Le Chatelier Plane of specific-internal-energy versus temperature, these loci are fit with a Quadratic Model function u(T), which has been shown to be valid for T < 3,000 K and p < 1k-bar. This model is used to derive a Fundamental Equation u(v,s) for C-4. Given u(v,s), one can use Maxwell's Relations to derive all other thermodynamic functions, such as temperature: T(v,s), pressure: p(v,s), enthalpy: h(v,s), Gibbs free energy: g(v,s) and Helmholz free energy: f(v,s); these loci are displayed in figures for C-4. Such complete equations of state are needed for numerical simulations of blast waves from explosive charges, and their reflections from surfaces.

  20. Fundamental Science Applications

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

    Fundamental Science Applications Fundamental Science Applications Supporing research to understand, predict and ultimately control matter and energy at the electronic, atomic, and molecular levels. Contact thumbnail of Business Development Executive Don Hickmott Business Development Executive Richard P. Feynman Center for Innovation (505) 667-8753 Email Fundamental Science Applications The DOE Basic Energy Science (BES) program supports research to understand, predict and ultimately control

  1. Adsorption Thermodynamics and Intrinsic Activation Parameters...

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

    values of Hads-H+ and Sads-H+, agree well with values obtained independently from quantum mechanicsmolecular mechanics calculations. Application of our method of analysis...

  2. Thermodynamics of geothermal fluids

    SciTech Connect (OSTI)

    Rogers, P.S.Z.

    1981-03-01

    A model to predict the thermodynamic properties of geothermal brines, based on a minimum amount of experimental data on a few key systems, is tested. Volumetric properties of aqueous sodium chloride, taken from the literature, are represented by a parametric equation over the range 0 to 300{sup 0}C and 1 bar to 1 kbar. Density measurements at 20 bar needed to complete the volumetric description also are presented. The pressure dependence of activity and thermal properties, derived from the volumetric equation, can be used to complete an equation of state for sodium chloride solutions. A flow calorimeter, used to obtain heat capacity data at high temperatures and pressures, is described. Heat capacity measurements, from 30 to 200{sup 0}C and 1 bar to 200 bar, are used to derive values for the activity coefficient and other thermodynamic properties of sodium sulfate solutions as a function of temperature. Literature data on the solubility of gypsum in mixed electrolyte solutions have been used to evaluate model parameters for calculating gypsum solubility in seawater and natural brines. Predictions of strontium and barium sulfate solubility in seawater also are given.

  3. EWONAP Procurement Fundamentals

    Broader source: Energy.gov [DOE]

    HUD's Eastern Woodlands Office of Native American Programs in collaboration with the Seminole Tribe of Florida Native Learning Center invites you to attend the Procurement Fundamentals training instructed by Vince Franco, Compliance & Resource Development Director of the Native Learning Center in Atlanta, Georgia on September 8-9, 2014.

  4. Thermodynamic States in Explosion Fields

    SciTech Connect (OSTI)

    Kuhl, A L

    2009-10-16

    Here we investigate the thermodynamic states occurring in explosion fields from the detonation of condensed explosives in air. In typical applications, the pressure of expanded detonation products gases is modeled by a Jones-Wilkins-Lee (JWL) function: P{sub JWL} = f(v,s{sub CJ}); constants in that function are fit to cylinder test data. This function provides a specification of pressure as a function of specific volume, v, along the expansion isentrope (s = constant = s{sub CJ}) starting at the Chapman-Jouguet (CJ) state. However, the JWL function is not a fundamental equation of thermodynamics, and therefore gives an incomplete specification of states. For example, explosions inherently involve shock reflections from surfaces; this changes the entropy of the products, and in such situations the JWL function provides no information on the products states. In addition, most explosives are not oxygen balanced, so if hot detonation products mix with air, they after-burn, releasing the heat of reaction via a turbulent combustion process. This raises the temperature of explosion products cloud to the adiabatic flame temperature ({approx}3,000K). Again, the JWL function provides no information on the combustion products states.

  5. HCCI/SCCI Fundamentals

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

    HCCI/SCCI Fundamentals - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced

  6. DOE fundamentals handbook: Chemistry

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Chemistry Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. The handbook includes information on the atomic structure of matter; chemical bonding; chemical equations; chemical interactions involved with corrosion processes; water chemistry control, including the principles of water treatment; the hazards of chemicals and gases, and basic gaseous diffusion processes. This information will provide personnel with a foundation for understanding the chemical properties of materials and the way these properties can impose limitations on the operation of equipment and systems.

  7. Cyclic Thermodynamics with Open Flow

    SciTech Connect (OSTI)

    Reid, R.S.; Ward, W.C.; Swift, G.W.

    1998-05-01

    Some general features of a new class of thermodynamic device combining a thermodynamic cycle with the externally applied steady flow of an open thermodynamic process are discussed and experimentally demonstrated in the context of a thermoacoustic refrigerator. {copyright} {ital 1998} {ital The American Physical Society}

  8. Handbook of heat transfer fundamentals

    SciTech Connect (OSTI)

    Rohsenow, W.M.; Hartnett, J.P.; Ganic, E.N.

    1985-01-01

    This handbook is on the fundamentals of heat transfer. It provides coverage on conduction, convection, and radiation and on thermophysical properties of materials.

  9. Methods for thermodynamic evaluation of battery state of health

    DOE Patents [OSTI]

    Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

    2013-05-21

    Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

  10. Fundamentals of gas measurement II

    SciTech Connect (OSTI)

    Smith, J.P.

    1995-12-01

    A knowledge of the Fundamentals of Gas Measurement is essential for all technicians and engineers that are called upon to perform gas volume calculations. These same people must have at least a working knowledge of the fundamentals to perform their everyday jobs including equipment calibrations, specific gravity tests, collecting gas samples, etc. To understand the fundamentals, one must be familiar with the definitions of the terms that are used in day-to- day gas measurement operations. They also must know how to convert some values from one quantity as measured to another quantity that is called for in the gas purchase or sales contracts or transportation agreements.

  11. Sandia Energy - HCCI/SCCI Engine Fundamentals

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

    HCCISCCI Engine Fundamentals Home Transportation Energy Predictive Simulation of Engines Engine Combustion Automotive HCCISCCI Engine Fundamentals HCCISCCI Engine...

  12. Sandia Energy - HCCI/SCCI Engine Fundamentals

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

    HCCISCCI Engine Fundamentals Home Transportation Energy Predictive Simulation of Engines Engine Combustion Heavy Duty HCCISCCI Engine Fundamentals HCCISCCI Engine...

  13. Tribal Energy NEPA Fundamentals Workshop

    Broader source: Energy.gov [DOE]

    The Tribal Energy NEPA Fundamentals Workshop is a three-day workshop for tribes to understand how to manage the National Environmental Policy Act (NEPA) process and implement the Council on...

  14. DOE fundamentals handbook: Chemistry. Volume 2

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. This volume contains the following modules: reactor water chemistry (effects of radiation on water chemistry, chemistry parameters), principles of water treatment (purpose; treatment processes [ion exchange]; dissolved gases, suspended solids, and pH control; water purity), and hazards of chemicals and gases (corrosives [acids, alkalies], toxic compounds, compressed gases, flammable/combustible liquids).

  15. Thermodynamics and cement science

    SciTech Connect (OSTI)

    Damidot, D.; Lothenbach, B.; Herfort, D.; Glasser, F.P.

    2011-07-15

    Thermodynamics applied to cement science has proved to be very valuable. One of the most striking findings has been the extent to which the hydrate phases, with one conspicuous exception, achieve equilibrium. The important exception is the persistence of amorphous C-S-H which is metastable with respect to crystalline calcium silicate hydrates. Nevertheless C-S-H can be included in the scope of calculations. As a consequence, from comparison of calculation and experiment, it appears that kinetics is not necessarily an insuperable barrier to engineering the phase composition of a hydrated Portland cement. Also the sensitivity of the mineralogy of the AFm and AFt phase compositions to the presence of calcite and to temperature has been reported. This knowledge gives a powerful incentive to develop links between the mineralogy and engineering properties of hydrated cement paste and, of course, anticipates improvements in its performance leading to decreasing the environmental impacts of cement production.

  16. Practical Thermodynamic Quantities for Aqueous Vanadium- and...

    Office of Scientific and Technical Information (OSTI)

    Practical Thermodynamic Quantities for Aqueous Vanadium- and Iron-Based Flow Batteries. Citation Details In-Document Search Title: Practical Thermodynamic Quantities for Aqueous...

  17. Thermodynamic properties of indan: Experimental and computational...

    Office of Scientific and Technical Information (OSTI)

    Thermodynamic properties of indan: Experimental and computational results This content will become publicly available on March 13, 2018 Prev Next Title: Thermodynamic ...

  18. Thermodynamic and kinetic characterization of hydroxyethylamine...

    Office of Scientific and Technical Information (OSTI)

    Thermodynamic and kinetic characterization of hydroxyethylamine -secretase-1 inhibitors Citation Details In-Document Search Title: Thermodynamic and kinetic characterization of ...

  19. Thermodynamical description of stationary, asymptotically flat solutions with conical singularities

    SciTech Connect (OSTI)

    Herdeiro, Carlos; Rebelo, Carmen; Radu, Eugen

    2010-05-15

    We examine the thermodynamical properties of a number of asymptotically flat, stationary (but not static) solutions having conical singularities, with both connected and nonconnected event horizons, using the thermodynamical description recently proposed in [C. Herdeiro, B. Kleihaus, J. Kunz, and E. Radu, Phys. Rev. D 81, 064013 (2010).]. The examples considered are the double-Kerr solution, the black ring rotating in either S{sup 2} or S{sup 1}, and the black Saturn, where the balance condition is not imposed for the latter two solutions. We show that not only the Bekenstein-Hawking area law is recovered from the thermodynamical description, but also the thermodynamical angular momentum is the Arnowitt-Deser-Misner angular momentum. We also analyze the thermodynamical stability and show that, for all these solutions, either the isothermal moment of inertia or the specific heat at constant angular momentum is negative, at any point in parameter space. Therefore, all these solutions are thermodynamically unstable in the grand canonical ensemble.

  20. CRC handbook of applied thermodynamics

    SciTech Connect (OSTI)

    Palmer, D.A. . Research and Development Dept.)

    1987-01-01

    This book feature an overview of the importance of physical properties and thermodynamics; and the use of thermodynamics to predict the extent of reaction in proposed new chemical combinations. The use of special types of data and prediction methods to develop flowsheets for probing projects; and sources of critically evaluated data, dividing the published works into three categories depending on quality are given. Methods of doing one's own critical evaluation of literature, a list of known North American contract experimentalist with the types of data measured by each, methods for measuring equilibrium data, and thermodynamic concepts to carry out process optimization are also featured.

  1. Hydrogen Embrittlement Fundamentals, Modeling, and Experiment...

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

    Fundamentals, Modeling, and Experiment Hydrogen Embrittlement Fundamentals, Modeling, and Experiment Embrittlement, under static load could be a result of the synergistic action of ...

  2. Energy Literacy: Essential Principles and Fundamental Concepts...

    Energy Savers [EERE]

    Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy...

  3. DOE Fundamentals Handbook: Classical Physics

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Classical Physics Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of physical forces and their properties. The handbook includes information on the units used to measure physical properties; vectors, and how they are used to show the net effect of various forces; Newton`s Laws of motion, and how to use these laws in force and motion applications; and the concepts of energy, work, and power, and how to measure and calculate the energy involved in various applications. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility systems and equipment.

  4. DOE Fundamentals Handbook: Classical Physics

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Classical Physics Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of physical forces and their properties. The handbook includes information on the units used to measure physical properties; vectors, and how they are used to show the net effect of various forces; Newton's Laws of motion, and how to use these laws in force and motion applications; and the concepts of energy, work, and power, and how to measure and calculate the energy involved in various applications. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility systems and equipment.

  5. Fundamental Interactions - Research - Cyclotron Institute

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

    Fundamental Interactions Production of 46V with MARS. Energy loss versus position on Y axis. The Standard Model, which unifies the strong, electromagnetic and weak forces, has been remarkably successful in describing the interactions of quarks and leptons. However, the model is incomplete, and it is the goal of this research program to sensitively probe its limits. Though in most cases we use the nucleus as a micro-laboratory for testing the Standard Model, the implications of the results extend

  6. Government Contracting Fundamentals | Department of Energy

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

    Government Contracting Fundamentals Government Contracting Fundamentals EERE's Government Contracting Fundamentals lists useful government contracting resource links and descriptions for small businesses. PDF icon Government Contracting Fundamentals More Documents & Publications Top 10 Tips for Contracting with the DOE Doing Business with the Office of Energy Efficiency and Renewable Energy: Frequently Asked Questions U.S. Department of Energy Office of Small & Disadvantaged Business

  7. DOE-HDBK-1012/3-92; DOE Fundamentals Handbook Thermodynamics...

    Office of Environmental Management (EM)

    3 of 3 U.S. Department of Energy FSC-6910 Washington, D.C. ... P. O. Box 62, Oak Ridge, TN 37831; prices available from ... included, and served as a primary reference in the initial ...

  8. DOE-HDBK-1012/2-92; DOE Fundamentals Handbook Thermodynamics...

    Energy Savers [EERE]

    2 of 3 U.S. Department of Energy FSC-6910 Washington, D.C. ... P. O. Box 62, Oak Ridge, TN 37831; prices available from ... included, and served as a primary reference in the initial ...

  9. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogs of Ca-based hydrated carbonates monohydrocalcite and ikaite which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  10. Fundamental studies of polymer filtration

    SciTech Connect (OSTI)

    Smith, B.F.; Lu, M.T.; Robison, T.W.; Rogers, Y.C.; Wilson, K.V.

    1998-12-31

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The objectives of this project were (1) to develop an enhanced fundamental understanding of the coordination chemistry of hazardous-metal-ion complexation with water-soluble metal-binding polymers, and (2) to exploit this knowledge to develop improved separations for analytical methods, metals processing, and waste treatment. We investigated features of water-soluble metal-binding polymers that affect their binding constants and selectivity for selected transition metal ions. We evaluated backbone polymers using light scattering and ultrafiltration techniques to determine the effect of pH and ionic strength on the molecular volume of the polymers. The backbone polymers were incrementally functionalized with a metal-binding ligand. A procedure and analytical method to determine the absolute level of functionalization was developed and the results correlated with the elemental analysis, viscosity, and molecular size.

  11. Calculation of the thermodynamic properties of fuel-vapor species from spectroscopic data

    SciTech Connect (OSTI)

    Green, D.W.

    1980-09-01

    Measured spectroscopic data, estimated molecular parameters, and a densty-of-states model for electronic structure have been used to calculate thermodynamic functions for gaseous ThO, ThO/sub 2/, UO, UO/sub 2/, UO/sub 3/, PuO, and PuO/sub 2/. Various methods for estimating parameters have been considered and numerically evaluated. The sensitivity of the calculated thermodynamic functions to molecular parameters has been examined quantitatively. New values of the standard enthalpies of formation at 298.15/sup 0/K have been derived from the best available ..delta..G/sup 0//sub f/ equations and the calculated thermodynamic functions. Estimates of the uncertainties have been made for measured and estimated data as well as for various mathematical and physical approximations. Tables of the thermodynamic functions to 6000/sup 0/K are recommended for gaseous thorium, uranium, and plutonium oxides.

  12. CRC handbook of applied thermodynamics

    SciTech Connect (OSTI)

    Palmer, D.A. . Research and Development Dept.)

    1987-01-01

    The emphasis of this book is on applied thermodynamics, featuring the stage of development of a process rather than the logical development of thermodynamic principles. It is organized according to the types of problems encountered in industry, such as probing research, process assessment, and process development. The applied principles presented can be used in most areas of industry including oil and gas production and processing, chemical processing, power generation, polymer production, food processing, synthetic fuels production, specialty chemicals and pharmaceuticals production, bioengineered processes, etc.

  13. Dabasinksas: Thermodynamics and Energy Transfer

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

    later. G E F F B D A C Internal Energy (Joules) t t t t t t t t First Law of Thermodynamics: UQ+W for a closed system Q h t i t d W k i t +Q heat input and +W ...

  14. Fundamental mechanisms of micromachine reliability

    SciTech Connect (OSTI)

    DE BOER,MAARTEN P.; SNIEGOWSKI,JEFFRY J.; KNAPP,JAMES A.; REDMOND,JAMES M.; MICHALSKE,TERRY A.; MAYER,THOMAS K.

    2000-01-01

    Due to extreme surface to volume ratios, adhesion and friction are critical properties for reliability of Microelectromechanical Systems (MEMS), but are not well understood. In this LDRD the authors established test structures, metrology and numerical modeling to conduct studies on adhesion and friction in MEMS. They then concentrated on measuring the effect of environment on MEMS adhesion. Polycrystalline silicon (polysilicon) is the primary material of interest in MEMS because of its integrated circuit process compatibility, low stress, high strength and conformal deposition nature. A plethora of useful micromachined device concepts have been demonstrated using Sandia National Laboratories' sophisticated in-house capabilities. One drawback to polysilicon is that in air the surface oxidizes, is high energy and is hydrophilic (i.e., it wets easily). This can lead to catastrophic failure because surface forces can cause MEMS parts that are brought into contact to adhere rather than perform their intended function. A fundamental concern is how environmental constituents such as water will affect adhesion energies in MEMS. The authors first demonstrated an accurate method to measure adhesion as reported in Chapter 1. In Chapter 2 through 5, they then studied the effect of water on adhesion depending on the surface condition (hydrophilic or hydrophobic). As described in Chapter 2, they find that adhesion energy of hydrophilic MEMS surfaces is high and increases exponentially with relative humidity (RH). Surface roughness is the controlling mechanism for this relationship. Adhesion can be reduced by several orders of magnitude by silane coupling agents applied via solution processing. They decrease the surface energy and render the surface hydrophobic (i.e. does not wet easily). However, only a molecular monolayer coats the surface. In Chapters 3-5 the authors map out the extent to which the monolayer reduces adhesion versus RH. They find that adhesion is independent of RH up to a threshold value, depending on the coating chemistry. The mechanism for the adhesion increase beyond this threshold value is that the coupling agent reconfigures from a surface to a bulk phase (Chapter 3). To investigate the details of how the adhesion increase occurs, the authors developed the mechanics for adhesion hysteresis measurements. These revealed that near-crack tip compression is the underlying cause of the adhesion increase (Chapter 4). A vacuum deposition chamber for silane coupling agent deposition was constructed. Results indicate that vapor deposited coatings are less susceptible to degradation at high RH (Chapter 5). To address issues relating to surfaces in relative motion, a new test structure to measure friction was developed. In contrast to other surface micromachined friction test structures, uniform apparent pressure is applied in the frictional contact zone (Chapter 6). The test structure will enable friction studies over a large pressure and dynamic range. In this LDRD project, the authors established an infrastructure for MEMS adhesion and friction metrology. They then characterized in detail the performance of hydrophilic and hydrophobic films under humid conditions, and determined mechanisms which limit this performance. These studies contribute to a fundamental understanding for MEMS reliability design rules. They also provide valuable data for MEMS packaging requirements.

  15. Methods and systems for thermodynamic evaluation of battery state of health

    DOE Patents [OSTI]

    Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

    2014-12-02

    Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

  16. Perform Thermodynamics Measurements on Fuel Cycle Case Study Systems

    SciTech Connect (OSTI)

    Leigh R. Martin

    2014-09-01

    This document was prepared to meet FCR&D level 3 milestone M3FT-14IN0304022, Perform Thermodynamics Measurements on Fuel Cycle Case Study Systems. This work was carried out under the auspices of the Thermodynamics and Kinetics FCR&D work package. This document reports preliminary work in support of determining the thermodynamic parameters for the ALSEP process. The ALSEP process is a mixed extractant system comprised of a cation exchanger 2-ethylhexyl-phosphonic acid mono-2-ethylhexyl ester (HEH[EHP]) and a neutral solvating extractant N,N,N,N-tetraoctyldiglycolamide (TODGA). The extractant combination produces complex organic phase chemistry that is challenging for traditional measurement techniques. To neutralize the complexity, temperature dependent solvent extraction experiments were conducted with neat TODGA and scaled down concentrations of the ALSEP formulation to determine the enthalpies of extraction for the two conditions. A full set of thermodynamic data for Eu, Am, and Cm extraction by TODGA from 3.0 M HNO3 is reported. These data are compared to previous extraction results from a 1.0 M HNO3 aqueous medium, and a short discussion of the mixed HEH[EHP]/TODGA system results is offered.

  17. Ultrafast laser diagnostics to investigate initiation fundamentals...

    Office of Scientific and Technical Information (OSTI)

    Ultrafast laser diagnostics to investigate initiation fundamentals in energetic materials. Citation Details In-Document Search Title: Ultrafast laser diagnostics to investigate ...

  18. Interface Induced Carbonate Mineralization: A Fundamental Geochemical

    Office of Scientific and Technical Information (OSTI)

    Interface Induced Carbonate Mineralization: A Fundamental Geochemical Process Relevant to Carbon Sequestration Teng, H. Henry PI, The George Washington University PI, The George...

  19. Energy Literacy: Essential Principles and Fundamental Concepts...

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

    Literacy: Essential Principles and Fundamental Concepts for Energy Education News and Updates Check out our new Energy Literacy video series The Energy Literacy Framework is also ...

  20. Modeling of Geothermal Reservoirs: Fundamental Processes, Computer...

    Open Energy Info (EERE)

    of Geothermal Reservoirs: Fundamental Processes, Computer Simulation and Field Applications Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article:...

  1. "Fundamental Challenges in Solar Energy Conversion" workshop...

    Office of Science (SC) Website

    Fundamental Challenges in Solar Energy Conversion" workshop hosted by LMI-EFRC Energy Frontier Research Centers (EFRCs) EFRCs Home Centers Research Science Highlights News & Events ...

  2. thermodynamics

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

    Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power ...

  3. Interface Induced Carbonate Mineralization: A Fundamental Geochemical

    Office of Scientific and Technical Information (OSTI)

    Process Relevant to Carbon Sequestration (Technical Report) | SciTech Connect Interface Induced Carbonate Mineralization: A Fundamental Geochemical Process Relevant to Carbon Sequestration Citation Details In-Document Search Title: Interface Induced Carbonate Mineralization: A Fundamental Geochemical Process Relevant to Carbon Sequestration Mica, biotite, muscovite, diopside, tremolite, ultramafic rock, hematite, Ca-Mg-carbonate, calcite, aragonite, dolomite, crystal nucleation,

  4. Light particles A window to fundamental physics

    SciTech Connect (OSTI)

    Jaeckel, Joerg

    2010-08-30

    In these proceedings we illustrate that light, very weakly interacting particles can arise naturally from physics which is fundamentally connected to very high energy scales. Searching for them therefore may give us interesting new insights into the structure of fundamental physics. The prime example is the axion.

  5. Thermodynamic Properties of Supported Catalysts

    SciTech Connect (OSTI)

    Gorte, Raymond J.

    2014-03-26

    The goals of this work were to develop Coulometric Titration as a method for characterizing the thermodynamic redox properties of oxides and to apply this technique to the characterization of ceria- and vanadia-based catalysts. The redox properties of ceria and vanadia are a major part of what makes these materials catalytically active but their properties are also dependent on their structure and the presence of other oxides. Quantifying these properties through the measurement of oxidation energetics was the goal of this work.

  6. Thermodynamic Database Population Software (DBCreate) - Energy Innovation

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

    Portal Geothermal Geothermal Energy Analysis Energy Analysis Find More Like This Return to Search Thermodynamic Database Population Software (DBCreate) DOE Grant Recipients Contact GRANT About This Technology <span id="Caption"><span id="ctl00_MainContentHolder_zoomimage_defaultCaption">Geochemical modeling relies on accurate and up to date thermodynamic databases.</span></span> Geochemical modeling relies on accurate and up to date thermodynamic

  7. Thermodynamic and kinetic characterization of hydroxyethylamine

    Office of Scientific and Technical Information (OSTI)

    β-secretase-1 inhibitors (Journal Article) | SciTech Connect Thermodynamic and kinetic characterization of hydroxyethylamine β-secretase-1 inhibitors Citation Details In-Document Search Title: Thermodynamic and kinetic characterization of hydroxyethylamine β-secretase-1 inhibitors Highlights: *Kinetic and thermodynamic characterization of 10 hydroxyethylamine BACE-1 inhibitors. *Equilibrium binding of inhibitors was enthalpy driven for BACE-1. *Negative entropy of binding was observed

  8. Thermodynamic assessment of the Pr-O system

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

    McMurray, Jake W.

    2015-12-24

    We found that the Calphad method was used to perform a thermodynamic assessment of the Pr–O system. Compound energy formalism representations were developed for the fluorite α-PrO 2–x and bixbyite σ-Pr 3 O 5 ± x solid solutions while the two-sublattice liquid model was used to describe the binary melt. The series of phases between Pr 2 O 3 and PrO 2 were taken to be stoichiometric. Moreover, the equilibrium oxygen pressure, phase equilibria, and enthalpy data were used to optimize the adjustable parameters of the models for a self-consistent representation of the thermodynamic behavior of the Pr–O system frommore » 298 K to melting.« less

  9. Thermodynamic assessment of the Pr-O system

    SciTech Connect (OSTI)

    McMurray, Jake W.

    2015-12-24

    We found that the Calphad method was used to perform a thermodynamic assessment of the Pr–O system. Compound energy formalism representations were developed for the fluorite α-PrO 2–x and bixbyite σ-Pr 3 O 5 ± x solid solutions while the two-sublattice liquid model was used to describe the binary melt. The series of phases between Pr 2 O 3 and PrO 2 were taken to be stoichiometric. Moreover, the equilibrium oxygen pressure, phase equilibria, and enthalpy data were used to optimize the adjustable parameters of the models for a self-consistent representation of the thermodynamic behavior of the Pr–O system from 298 K to melting.

  10. First Principles Contributions to the Thermodynamic Assessment...

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

    More Documents & Publications Thermodynamic Guidelines for the Prediction of Hydrogen Storage Reactions and Their Application to Destabillzed Hydride Mixtures Prediction of Novel ...

  11. Thermodynamic Advantages of Low Temperature Combustion Engines...

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

    Thermodynamic cycle simulation was used to evaluate low temperature combustion in systematic and sequential fashion to base engine design. PDF icon deer10caton.pdf More Documents ...

  12. Phase Field model elucidates competing thermodynamic effects...

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

    ... suggest that nanocrystalline metals can be thermodynamically stabilized by the free energy gain associated with the segregation of solute atoms to the grain boundary which ...

  13. Using ARM TWP Nauru Observations to Evaluate a Simple Thermodynamic Model

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

    of the Subcloud Layer Under Fair-Weather Cumulus Conditions Using ARM TWP Nauru Observations to Evaluate a Simple Thermodynamic Model of the Subcloud Layer Under Fair-Weather Cumulus Conditions Albrecht, Bruce University of Miami Kollias, Pavlos Brookhaven National Laboratory Category: Modeling Marine boundary layer clouds are fundamental in regulating the vertical structure of water vapor and entropy in the lowest 2 km of the Earth's atmosphere. The observations from the ARM TWP-Nauru site

  14. The Department of Energy's National Security Information Fundamental...

    Office of Environmental Management (EM)

    The Department of Energy's National Security Information Fundamental Classification Guidance Review The Department of Energy's National Security Information Fundamental ...

  15. Interface Induced Carbonate Mineralization: A Fundamental Geochemical

    Office of Scientific and Technical Information (OSTI)

    Process Relevant to Carbon Sequestration (Technical Report) | SciTech Connect Interface Induced Carbonate Mineralization: A Fundamental Geochemical Process Relevant to Carbon Sequestration Citation Details In-Document Search Title: Interface Induced Carbonate Mineralization: A Fundamental Geochemical Process Relevant to Carbon Sequestration We have approached the long-standing geochemical question why anhydrous high-Mg carbonate minerals (i.e., magnesite and dolomite) cannot be formed at

  16. Eugene Wigner and Fundamental Symmetry Principles

    Office of Scientific and Technical Information (OSTI)

    Eugene Wigner and Fundamental Symmetry Principles Patents * Resources with Additional Information * Wigner Honored "[Eugene P.] Wigner's great contribution to science, for which he won the Nobel Prize in Physics in 1963, was his insight into the fundamental mathematics and physics of quantum mechanics. He applied and extended the mathematical theory of groups to the quantum world of the atom; specifically, he used group theory to organize the quantum energy levels of electrons in atoms in a

  17. Thermodynamic characterization of new palladium alloy tritides

    SciTech Connect (OSTI)

    Hoelder, J.S.; Wermer, J.R.

    1994-08-09

    The decay of tritium in a metal tritide generates {sup 3}He in the lattice which tends to degrade the performance of the material over time. It is desired to develop a material which minimizes the tritium aging effects and may be tailored to a particular tritium processing application. Pd alloys with Ni and Co have been investigated, as Pd tritide is known to be resistant to tritium aging effects and alloying provides a means for adjusting the plateau pressure of the metal tritide. Sets of tritium desorption isotherms were acquired at temperatures between 273 and 338 K over the pressure range of 1 to 900 kPa. The thermodynamic parameters of {Delta}H and {Delta}S for the {beta}-{alpha} phase transition of the metal tritides were determined across the plateau regions of the P-C-T curves. The average values of {Delta}H (kJ/mol{center_dot}T) and {Delta}S (J/K/mol{center_dot}T) were found to be 15.8 and 50.1 for Pd(2.8 wt. %)Ni, 13.7 and 50.3 for Pd(5.2 wt. %)Ni, 15.9 and 51.3 for Pd(2.8 wt. %)Co, and 13.6 and 51.8 for Pd(5.2 wt. %)Co, respectively.

  18. Thermodynamic properties of bulk and confined water

    SciTech Connect (OSTI)

    Mallamace, Francesco; Corsaro, Carmelo; Mallamace, Domenico; Vasi, Sebastiano; Vasi, Cirino; Stanley, H. Eugene

    2014-11-14

    The thermodynamic response functions of water display anomalous behaviors. We study these anomalous behaviors in bulk and confined water. We use nuclear magnetic resonance (NMR) to examine the configurational specific heat and the transport parameters in both the thermal stable and the metastable supercooled phases. The data we obtain suggest that there is a behavior common to both phases: that the dynamics of water exhibit two singular temperatures belonging to the supercooled and the stable phase, respectively. One is the dynamic fragile-to-strong crossover temperature (T{sub L} ? 225K). The second, T{sup *} ? 315 5K, is a special locus of the isothermal compressibility K{sub T}(T, P) and the thermal expansion coefficient ?{sub P}(T, P) in the PT plane. In the case of water confined inside a protein, we observe that these two temperatures mark, respectively, the onset of protein flexibility from its low temperature glass state (T{sub L}) and the onset of the unfolding process (T{sup *})

  19. Thermodynamic properties of uranium dioxide

    SciTech Connect (OSTI)

    Fink, J.K.; Chasanov, M.G.; Leibowitz, L.

    1981-04-01

    In order to provide reliable and consistent data on the thermophysical properties of reactor materials for reactor safety studies, this revision is prepared for the thermodynamic properties of the uranium dioxide portion of the fuel property section of the report Properties for LMFBR Safety Analysis. Since the original report was issued in 1976, there has been international agreement on a vapor pressure equation for the total pressure over UO/sub 2/, new methods have been suggested for the calculation of enthalpy and heat capacity, and a phase change at 2670 K has been proposed. In this report, an electronic term is used in place of the Frenkel defect term in the enthalpy and heat capacity equation and the phase transition is accepted.

  20. DOE fundamentals handbook: Nuclear physics and reactor theory

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Nuclear Physics and Reactor Theory Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of nuclear physics and reactor theory. The handbook includes information on atomic and nuclear physics; neutron characteristics; reactor theory and nuclear parameters; and the theory of reactor operation. This information will provide personnel with a foundation for understanding the scientific principles that are associated with various DOE nuclear facility operations and maintenance.

  1. DOE fundamentals handbook: Nuclear physics and reactor theory. Volume 2

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Nuclear Physics and Reactor Theory Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of nuclear physics and reactor theory. The handbook includes information on atomic and nuclear physics; neutron characteristics; reactor theory and nuclear parameters; and the theory of reactor operation. This information will provide personnel with a foundation for understanding the scientific principles that are associated with various DOE nuclear facility operations and maintenance.

  2. DOE fundamentals handbook: Nuclear physics and reactor theory. Volume 1

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Nuclear Physics and Reactor Theory Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of nuclear physics and reactor theory. The handbook includes information on atomic and nuclear physics; neutron characteristics; reactor theory and nuclear parameters; and the theory of reactor operation. This information will provide personnel with a foundation for understanding the scientific principles that are associated with various DOE nuclear facility operations and maintenance.

  3. Overview of NASA supported Stirling thermodynamic loss research

    SciTech Connect (OSTI)

    Tew, R.C.; Geng, S.M.

    1994-09-01

    The National Aeronautics and Space Administration (NASA) is funding research to characterize Stirling machine thermodynamic losses. NASA`s primary goal is to improve Stirling design codes to support engine development for space and terrestrial power. However, much of the fundamental data is applicable to Stirling cooler and heat pump applications. The research results are reviewed. Much has been learned about oscillating-flow hydrodynamics, including laminar/turbulent transition, and tabulated data has been documented for further analysis. Now, with a better understanding of the oscillator-flow field, it is time to begin measuring the effects of oscillating flow and oscillating pressure level on heat transfer in heat exchanger flow passages and in cylinders. This critical phase of the work is just beginning.

  4. Thermodynamic Guidelines for the Prediction of Hydrogen Storage...

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

    Thermodynamic Guidelines for the Prediction of Hydrogen Storage Reactions and Their Application to Destabillzed Hydride Mixtures Thermodynamic Guidelines for the Prediction of ...

  5. Thermodynamics Student Guide (6 Activities) | Department of Energy

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

    Student Guide (6 Activities) Thermodynamics Student Guide (6 Activities) Information about Thermodynamics, six student activities on energy basics for grades 5-8 and 9-12....

  6. Thermodynamic universality of quantum Carnot engines

    SciTech Connect (OSTI)

    Gardas, Bart?omiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentally relevant examples.

  7. Thermodynamic universality of quantum Carnot engines

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

    Gardas, Bartłomiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic —independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentallymore » relevant examples.« less

  8. Dark Energy: A Crisis for Fundamental Physics

    ScienceCinema (OSTI)

    Stubbs, Christopher [Harvard University, Cambridge, Massachusetts, USA

    2010-09-01

    Astrophysical observations provide robust evidence that our current picture of fundamental physics is incomplete. The discovery in 1998 that the expansion of the Universe is accelerating (apparently due to gravitational repulsion between regions of empty space!) presents us with a profound challenge, at the interface between gravity and quantum mechanics. This "Dark Energy" problem is arguably the most pressing open question in modern fundamental physics. The first talk will describe why the Dark Energy problem constitutes a crisis, with wide-reaching ramifications. One consequence is that we should probe our understanding of gravity at all accessible scales, and the second talk will present experiments and observations that are exploring this issue.

  9. DOE Fundamentals Handbook: Electrical Science, Volume 1

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Electrical Science Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of electrical theory, terminology, and application. The handbook includes information on alternating current (AC) and direct current (DC) theory, circuits, motors, and generators; AC power and reactive components; batteries; AC and DC voltage regulators; transformers; and electrical test instruments and measuring devices. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility electrical equipment.

  10. DOE Fundamentals Handbook: Electrical Science, Volume 4

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Electrical Science Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of electrical theory, terminology, and application. The handbook includes information on alternating current (AC) and direct current (DC) theory, circuits, motors, and generators; AC power and reactive transformers; and electrical test components; batteries; AC and DC voltage regulators; instruments and measuring devices. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility electrical equipment.

  11. DOE Fundamentals Handbook: Mathematics, Volume 1

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Mathematics Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of mathematics and its application to facility operation. The handbook includes a review of introductory mathematics and the concepts and functional use of algebra, geometry, trigonometry, and calculus. Word problems, equations, calculations, and practical exercises that require the use of each of the mathematical concepts are also presented. This information will provide personnel with a foundation for understanding and performing basic mathematical calculations that are associated with various DOE nuclear facility operations.

  12. DOE Fundamentals Handbook: Electrical Science, Volume 2

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Electrical Science Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding terminology, and application. The handbook includes information on alternating current (AC) and direct current (DC) theory, circuits, motors, and generators; AC power and reactive components; batteries; AC and DC voltage regulators; transformers; and electrical test instruments and measuring devices. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility electrical equipment.

  13. DOE Fundamentals Handbook: Electrical Science, Volume 3

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Electrical Science Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of electrical theory, terminology, and application. The handbook includes information on alternating current (AC) and direct current (DC) theory, circuits, motors and generators; AC power and reactive components; batteries; AC and DC voltage regulators; transformers; and electrical test instruments and measuring devices. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility electrical equipment.

  14. DOE Fundamentals Handbook: Mathematics, Volume 2

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Mathematics Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of mathematics and its application to facility operation. The handbook includes a review of introductory mathematics and the concepts and functional use of algebra, geometry, trigonometry, and calculus. Word problems, equations, calculations, and practical exercises that require the use of each of the mathematical concepts are also presented. This information will provide personnel with a foundation for understanding and performing basic mathematical calculations that are associated with various DOE nuclear facility operations.

  15. Prequantum Classical Statistical Field Theory: Fundamentals

    SciTech Connect (OSTI)

    Khrennikov, Andrei

    2011-03-28

    We present fundamentals of a prequantum model with hidden variables of the classical field type. In some sense this is the comeback of classical wave mechanics. Our approach also can be considered as incorporation of quantum mechanics into classical signal theory. All quantum averages (including correlations of entangled systems) can be represented as classical signal averages and correlations.

  16. Thermodynamic assessment and experimental verification of reactive...

    Office of Scientific and Technical Information (OSTI)

    thermodynamic analysis of etch chemistries for Co, Fe, and Ni using a combination of hydrogen, oxygen, and halogen gases suggested that a single etchant does not work at 300 K;...

  17. Finite-time thermodynamic analysis of the Stirling engine

    SciTech Connect (OSTI)

    Ibrahim, O.M.; Ladas, H.G.

    1995-12-31

    This paper presents a finite-time thermodynamic analysis of the Stirling engine cycle. A lumped-parameter thermodynamic model is used to describe the dynamic behavior of the Stirling engine. The mathematical formulation of this model is based on mass and energy balances with associated heat transfer rate equations. These governing equations are formulated into a set of ordinary differential equations, which are then solved numerically to obtain the dynamic behavior of the Stirling engine. Close inspection of the governing equations reveals that the time to complete on cycle, {tau} and the engine time constant, {tau}{sub c} always appear together in a dimensionless ratio. This ratio, {tau}/{tau}{sub c}, is defined here as the Finite-Time Parameter, FTP. The effects of FTP upon power output and efficiency, are studied. The results show that there exists an optimum power output for a given engine design, based on engine speed and heat-transfer contact time. The results also provide an engineering evaluation procedure to improve the efficiency and power output of Stirling engines.

  18. Properties of hadronic systems according to the non-extensive self-consistent thermodynamics

    SciTech Connect (OSTI)

    Deppman, A.

    2014-11-11

    The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are free of fitting parameters, and the results are compared to lattice QCD calculations, showing a good agreement between theory and data up to temperatures around 175 MeV. Above this temperature the effects of a singularity in the partition function at T{sub o} = 192 MeV results in a divergent behaviour in respect with the lattice calculation.

  19. COLLOQUIUM: Fundamental Physics and the LHC: A Progress Report...

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

    MBG Auditorium COLLOQUIUM: Fundamental Physics and the LHC: A Progress Report Professor ... Large Hadron Collider was a triumph for both experiment and theory in fundamental physics. ...

  20. Bridging the Gap between Fundamental Physics and Chemistry and...

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

    Bridging the Gap between Fundamental Physics and Chemistry and Applied Models for HCCI Engines Bridging the Gap between Fundamental Physics and Chemistry and Applied Models for HCCI ...

  1. Toward A Fundamental Understanding Of Nuclear Reactions And Exotic...

    Office of Scientific and Technical Information (OSTI)

    Conference: Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei Citation Details In-Document Search Title: Toward A Fundamental Understanding Of Nuclear ...

  2. Pre-Competitive Catalysis Research: Fundamental Sulfation/Desulfation...

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

    Pre-Competitive Catalysis Research: Fundamental SulfationDesulfation Studies of Lean NOx Traps Pre-Competitive Catalysis Research: Fundamental SulfationDesulfation Studies of...

  3. Vehicle Technologies Office Merit Review 2014: Fundamental Studies...

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

    Fundamental Studies of Lithium-Sulfur Cell Chemistry Vehicle Technologies Office Merit Review 2014: Fundamental Studies of Lithium-Sulfur Cell Chemistry Presentation given by...

  4. Fundamental Mechanisms of Transient States in Materials Quantified...

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

    dynamics of phase transformation nucleation and growth, microstructure, and thermodynamics in nanoscale systems evolving on nanosecond to microsecond time scales using time...

  5. DOE fundamentals handbook: Material science. Volume 1

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the structure and properties of metals. This volume contains the two modules: structure of metals (bonding, common lattic types, grain structure/boundary, polymorphis, alloys, imperfections in metals) and properties of metals (stress, strain, Young modulus, stress-strain relation, physical properties, working of metals, corrosion, hydrogen embrittlement, tritium/material compatibility).

  6. DOE fundamentals handbook: Material science. Volume 1

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Mechanical Science Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of mechanical components and mechanical science. The handbook includes information on diesel engines, heat exchangers, pumps, valves, and miscellaneous mechanical components. This information will provide personnel with a foundation for understanding the construction and operation of mechanical components that are associated with various DOE nuclear facility operations and maintenance.

  7. DOE fundamentals handbook: Mechanical science. Volume 2

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Mechanical Science Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of mechanical components and mechanical science. The handbook includes information diesel engines, heat exchangers, pumps, valves, and miscellaneous mechanical components. This information will provide personnel with a foundation for understanding the construction and operation of mechanical components that are associated with various DOE nuclear facility operations and maintenance.

  8. Fundamental Challenges in Solar to Fuel Conversion

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

    Ager, NERSC, 2/4/14 - 1 Fundamental Challenges in Solar to Fuel Conversion aka Improving on Photosynthesis Joel Ager Joint Center for Artificial Photosynthesis Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA February 4, 2014 NERSC User Meeting Berkeley, CA The Joint Center for Artificial Photosynthesis is a DOE Energy Innovation Hub, supported by the Office of Science of the U.S. Department of Energy Ager, NERSC, 2/4/14 - 2 What is "artificial

  9. Kinetic and thermodynamic study of the liquid-phase etherification of isoamylenes with methanol

    SciTech Connect (OSTI)

    Piccoli, R.L. ); Lovisi, H.R. )

    1995-02-01

    The kinetics and thermodynamics of liquid-phase etherification of isoamylenes with methanol on ion exchange catalyst (Amberlyst 15) were studied. Thermodynamic properties and rate data were obtained in a batch reactor operating under 1,013 kPa and 323--353 K. The kinetic equation was modeled following the Langmuir-Hinshelwood-Hougen-Watson formalism according to a proposed surface mechanism where the rate-controlling step is the surface reaction. According to the experimental results, methanol adsorbs very strongly on the active sites, covering them completely, and thus the reaction follows an apparent first-order behavior. The isoamylenes, according to the proposed mechanism, adsorb simultaneously on the same single active center already occupied by methanol, migrating through the liquid layer formed by the alcohol around the catalyst to react in the acidic site. From the proposed mechanism a model was suggested and the kinetic and thermodynamic parameters were obtained using nonlinear estimation methods.

  10. Hydrogen Production: Fundamentals and Case Study Summaries (Presentation)

    SciTech Connect (OSTI)

    Harrison, K.; Remick, R.; Hoskin, A.; Martin, G.

    2010-05-19

    This presentation summarizes hydrogen production fundamentals and case studies, including hydrogen to wind case studies.

  11. DOE fundamentals handbook: Chemistry. Volume 1

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Chemistry Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. The handbook includes information on the atomic structure of matter; chemical bonding; chemical equations; chemical interactions involved with corrosion processes; water chemistry control, including the principles of water treatment; the hazards of chemicals and gases, and basic gaseous diffusion processes. This information will provide personnel with a foundation for understanding the chemical properties of materials and the way these properties can impose limitations on the operation of equipment and systems.

  12. DOE fundamentals handbook: Material science. Volume 2

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of the structure and properties of metals. This volume contains the following modules: thermal shock (thermal stress, pressurized thermal shock), brittle fracture (mechanism, minimum pressurization-temperature curves, heatup/cooldown rate limits), and plant materials (properties considered when selecting materials, fuel materials, cladding and reflectors, control materials, nuclear reactor core problems, plant material problems, atomic displacement due to irradiation, thermal and displacement spikes due to irradiation, neutron capture effect, radiation effects in organic compounds, reactor use of aluminum).

  13. Quantum stochastic thermodynamic on harmonic networks

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

    Deffner, Sebastian

    2016-01-04

    Fluctuation theorems are symmetry relations for the probability to observe an amount of entropy production in a finite-time process. In a recent paper Pigeon et al (2016 New. J. Phys. 18 013009) derived fluctuation theorems for harmonic networks by means of the large deviation theory. Furthermore, their novel approach is illustrated with various examples of experimentally relevant systems. As a main result, however, Pigeon et al provide new insight how to consistently formulate quantum stochastic thermodynamics, and provide new and robust tools for the study of the thermodynamics of quantum harmonic networks.

  14. Local thermodynamics of a magnetized, anisotropic plasma

    SciTech Connect (OSTI)

    Hazeltine, R. D.; Mahajan, S. M.; Morrison, P. J.

    2013-02-15

    An expression for the internal energy of a fluid element in a weakly coupled, magnetized, anisotropic plasma is derived from first principles. The result is a function of entropy, particle density and magnetic field, and as such plays the role of a thermodynamic potential: it determines in principle all thermodynamic properties of the fluid element. In particular it provides equations of state for the magnetized plasma. The derivation uses familiar fluid equations, a few elements of kinetic theory, the MHD version of Faraday's law, and certain familiar stability and regularity conditions.

  15. Cantera and Cantera Electrolyte Thermodynamics Objects

    Energy Science and Technology Software Center (OSTI)

    2015-10-19

    Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It is a multi-organizational effort to create and formulate high quality 0D and 1D constitutive modeling tools for reactive transport codes.Institutions involved with the effort include Sandia, MIT, Colorado School of Mines, U. Texas, NASA, and Oak Ridge National Labs. Specific to Sandia’s contributions, the Cantera Electrolyte Thermo Objects (CETO) packages is comprised of add-on routines for Canteramore » that handle electrolyte thermochemistry and reactions within the overall Cantera package. Cantera is a C++ Cal Tech code that handles gas phase species transport, reaction, and thermodynamics. With this addition, Cantera can be extended to handle problems involving liquid phase reactions and transport in electrolyte systems, and phase equilibrium problemsinvolving concentrated electrolytes and gas/solid phases. A full treatment of molten salt thermodynamics and transport has also been implemented in CETO. The routines themselves consist of .cpp and .h files containing C++ objects that are derived from parent Cantera objects representing thermodynamic functions. They are linked unto the main Cantera libraries when requested by the user. As an addendum to the main thermodynamics objects, several utility applications are provided. The first is multiphase Gibbs free energy minimizer based on the vcs algorithm, called vcs_cantera. This code allows for the calculation of thermodynamic equilibrium in multiple phases at constant temperature and pressure. Note, a similar code capability exists already in Cantera. This version follows the same algorithm, but gas a different code-base starting point, and is used as a research tool for algorithm development. The second program, cttables, prints out tables of thermodynamic and kinetic information for thermodynamic and kinetic objects within Cantera. This program serves as a “Get the numbers out” utility for Cantera, and as such it is very useful as a verification tool. These add-on utilities are encapsulated into a directory structure named cantera_apps, whose installation uses autoconf and also utilizes Cantera’s application environment (i.e., they utilize Cantera as a library).« less

  16. Cosmic acceleration without dark energy: background tests and thermodynamic analysis

    SciTech Connect (OSTI)

    Lima, J.A.S.; Graef, L.L.; Pavn, D.; Basilakos, Spyros E-mail: leilagraef@usp.br E-mail: svasil@academyofathens.gr

    2014-10-01

    A cosmic scenario with gravitationally induced particle creation is proposed. In this model the Universe evolves from an early to a late time de Sitter era, with the recent accelerating phase driven only by the negative creation pressure associated with the cold dark matter component. The model can be interpreted as an attempt to reduce the so-called cosmic sector (dark matter plus dark energy) and relate the two cosmic accelerating phases (early and late time de Sitter expansions). A detailed thermodynamic analysis including possible quantum corrections is also carried out. For a very wide range of the free parameters, it is found that the model presents the expected behavior of an ordinary macroscopic system in the sense that it approaches thermodynamic equilibrium in the long run (i.e., as it nears the second de Sitter phase). Moreover, an upper bound is found for the GibbonsHawking temperature of the primordial de Sitter phase. Finally, when confronted with the recent observational data, the current 'quasi'-de Sitter era, as predicted by the model, is seen to pass very comfortably the cosmic background tests.

  17. Model for the Prediction of the Hydriding Thermodynamics of Pd-Rh-Co Ternary Alloys

    SciTech Connect (OSTI)

    Teter, D.F.; Thoma, D.J.

    1999-03-01

    A dilute solution model (with respect to the substitutional alloying elements) has been developed, which accurately predicts the hydride formation and decomposition thermodynamics and the storage capacities of dilute ternary Pd-Rh-Co alloys. The effect of varying the rhodium and cobalt compositions on the thermodynamics of hydride formation and decomposition and hydrogen capacity of several palladium-rhodium-cobalt ternary alloys has been investigated using pressure-composition (PC) isotherms. Alloying in the dilute regime (<10 at.%) causes the enthalpy for hydride formation to linearly decrease with increasing alloying content. Cobalt has a stronger effect on the reduction in enthalpy than rhodium for equivalent alloying amounts. Also, cobalt reduces the hydrogen storage capacity with increasing alloying content. The plateau thermodynamics are strongly linked to the lattice parameters of the alloys. A near-linear dependence of the enthalpy of hydride formation on the lattice parameter was observed for both the binary Pd-Rh and Pd-Co alloys, as well as for the ternary Pd-Rh-Co alloys. The Pd-5Rh-3Co (at. %) alloy was found to have similar plateau thermodynamics as a Pd-10Rh alloy, however, this ternary alloy had a diminished hydrogen storage capacity relative to Pd-10Rh.

  18. Thermodynamics Teacher and Student Guides (6 Activities)

    Broader source: Energy.gov [DOE]

    This is a hands-on laboratory unit exploring the concepts of heat and movement. Teachers set up six laboratory stations that will introduce students to the basic concepts of thermodynamics, including atomic structure, atomic and molecular motion, states of matter, heat transfer, thermal expansion, specific heat, and heats of fusion and vaporization. It also includes a unit exam and teacher demonstrations.

  19. Fundamentals of fluidized bed chemical processes

    SciTech Connect (OSTI)

    Yates, J.G.

    1983-01-01

    Chemical processes based on the use of fluidized solids, although widely used on an industrial scale for some four decades, are currently increasing in importance as industry looks for improved methods for handling and reacting solid materials. This book provides background necessary for an understanding of the technique of gas-solid fluidization. Contents: Some Fundamental Aspects of Fluidization-General Features of Gas-Solid Fluidization; Minimum Fluidization Velocity; Inter-particle forces; Liquid-Solid Fluidization; Bubbles; Slugging; Entrainment and Elutriation; Particle Movement; Bed Viscosity; Fluidization Under Pressure. Fluidized-Bed Reactor Models-ome Individual Models; Model Comparisons; Multiple Region Models. Catalytic Cracking-Process Developments Riser Cracking; Catalysis; Process Chemistry; Kinetics; Process Models. Combustion and Gasification-Plant Developments; Oil and Gas Combustion; Desulphurization; No/sub x/ Emissions; Coal Gassification. Miscellaneous Processes-Phthalic Anhydride (1,3-isobezofurandione); Acrylonitrile (prop-3-enenitrile); Vinyl Chloride (chloroethene); Titanium Dioxide; Uranium Processing; Sulphide Roasting; Indexes.

  20. Compound hybrid geothermal-fossil power plants: thermodynamic...

    Office of Scientific and Technical Information (OSTI)

    SUPERHEATING; THERMODYNAMICS; WELL TEMPERATURE; WELLHEADS; WESTERN REGION; HEATING; HYDROGEN COMPOUNDS; NORTH AMERICA; OXYGEN COMPOUNDS; POWER PLANTS; RESERVOIR TEMPERATURE;...

  1. Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants...

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

    More Documents & Publications Credit: National Institute of Standards Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants Research & Development Roadmap: ...

  2. LCLS Parameters Update | Linac Coherent Light Source

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

    LCLS Parameters Update The Linac Coherent Light Source (LCLS) has demonstrated FEL operations over the energy range 280 eV to 11.2 keV using the fundamental with pulse energies of at least 1-3 mJ depending on the pulse duration and photon energy (please note that operation above 10 keV requires special accelerator conditions that may not be available at all times). Third harmonic radiation is available up to 25 keV at about 1% of the fundamental pulse energy. The pulse length can be varied from

  3. Fundamental Mechanisms Driving the Amorphous to Crystalline Phase Transformation

    SciTech Connect (OSTI)

    Reed, B W; Browning, N D; Santala, M K; LaGrange, T; Gilmer, G H; Masiel, D J; Campbell, G H; Raoux, S; Topuria, T; Meister, S; Cui, Y

    2011-01-04

    Phase transformations are ubiquitous, fundamental phenomena that lie at the heart of many structural, optical and electronic properties in condensed matter physics and materials science. Many transformations, especially those occurring under extreme conditions such as rapid changes in the thermodynamic state, are controlled by poorly understood processes involving the nucleation and quenching of metastable phases. Typically these processes occur on time and length scales invisible to most experimental techniques ({micro}s and faster, nm and smaller), so our understanding of the dynamics tends to be very limited and indirect, often relying on simulations combined with experimental study of the ''time infinity'' end state. Experimental techniques that can directly probe phase transformations on their proper time and length scales are therefore key to providing fundamental insights into the whole area of transformation physics and materials science. LLNL possesses a unique dynamic transmission electron microscope (DTEM) capable of taking images and diffraction patterns of laser-driven material processes with resolution measured in nanometers and nanoseconds. The DTEM has previously used time-resolved diffraction patterns to quantitatively study phase transformations that are orders of magnitude too fast for conventional in situ TEM. More recently the microscope has demonstrated the ability to directly image a reaction front moving at {approx}13 nm/ns and the nucleation of a new phase behind that front. Certain compound semiconductor phase change materials, such as Ge{sub 2}Sb{sub 2}Te{sub 5} (GST), Sb{sub 2}Te and GeSb, exhibit a technologically important series of transformations on scales that fall neatly into the performance specifications of the DTEM. If a small portion of such material is heated above its melting point and then rapidly cooled, it quenches into an amorphous state. Heating again with a less intense pulse leads to recrystallization into a vacancy-stabilized metastable rock salt structure. Each transformation takes {approx}10-100 ns, and the cycle can be driven repeatedly a very large number of times with a nanosecond laser such as the DTEM's sample drive laser. These materials are widely used in optical storage devices such as rewritable CDs and DVDs, and they are also applied in a novel solid state memory technology - phase change memory (PCM). PCM has the potential to produce nonvolatile memory systems with high speed, extreme density, and very low power requirements. For PCM applications several materials properties are of great importance: the resistivities of both phases, the crystallization temperature, the melting point, the crystallization speed, reversibility (number of phase-transformation cycles without degradation) and stability against crystallization at elevated temperature. For a viable technology, all these properties need to have good scaling behavior, as dimensions of the memory cells will shrink with every generation. In this LDRD project, we used the unique single-shot nanosecond in situ experimentation capabilities of the DTEM to watch these transformations in GST on the time and length scales most relevant for device applications. Interpretation of the results was performed in conjunction with atomistic and finite-element computations. Samples were provided by collaborators at IBM and Stanford University. We observed, and measured the kinetics of, the amorphous-crystalline and melting-solidification transitions in uniform thin-film samples. Above a certain threshold, the crystal nucleation rate was found to be enormously high (with many nuclei appearing per cubic {micro}m even after nanosecond-scale incubation times), in agreement with atomistic simulation and consistent with an extremely low nucleation barrier. We developed data reduction techniques based on principal component analysis (PCA), revealing the complex, multi-dimensional evolution of the material while suppressing noise and irrelevant information. Using a novel specimen geometry, we also achieved repeated switching betw

  4. Improved Engine Design Concepts Using the Second Law of Thermodynamics

    SciTech Connect (OSTI)

    2009-09-30

    This project was aimed at developing and using numerical tools which incorporate the second law of thermodynamics to better understand engine operation and particularly the combustion process. A major activity of this project was the continual enhancement and use of an existing engine cycle simulation to investigate a wide range of engine parameters and concepts. The major motivation of these investigations was to improve engine efficiency. These improvements were examined from both the first law and second law perspective. One of the most important aspects of this work was the identification of the combustion irreversibilities as functions of engine design and operating parameters. The combustion irreversibility may be quantified in a number of ways but one especially useful way is by determining the destruction of exergy (availability) during the combustion process. This destruction is the penalty due to converting the fuel exergy to thermal energy for producing work. The engine cycle simulation was used to examine the performance of an automotive (5.7 liter), V-8 spark-ignition engine. A base case was defined for operation at 1400 rpm, stoichiometric, MBT spark timing with a bmep of 325 kPa. For this condition, the destruction of exergy during the combustion process was 21.0%. Variations of many engine parameters (including speed, load, and spark timing) did not alter the level of destruction very much (with these variations, the exergy destruction was within the range of 20.5-21.5%). Also, the use of turbocharging or the use of an over-expanded engine design did not significantly change the exergy destruction. The exergy destruction during combustion was most affected by increased inlet oxygen concentration (which reduced the destruction due to the higher combustion temperatures) and by the use of cooled EGR (which increased the destruction). This work has demonstrated that, in general, the exergy destruction for conventional engines is fairly constant ({approx}21%) for a range of operating and design parameters. Further, to achieve high efficiency engines requires that the exergy be managed and not necessarily reduced. The overall thermodynamics is the final discriminator regarding high efficiency engines.

  5. Fundamental Scientific Problems in Magnetic Recording

    SciTech Connect (OSTI)

    Schulthess, T.C.; Miller, M.K.

    2007-06-27

    Magnetic data storage technology is presently leading the high tech industry in advancing device integration--doubling the storage density every 12 months. To continue these advancements and to achieve terra bit per inch squared recording densities, new approaches to store and access data will be needed in about 3-5 years. In this project, collaboration between Oak Ridge National Laboratory (ORNL), Center for Materials for Information Technology (MINT) at University of Alabama (UA), Imago Scientific Instruments, and Seagate Technologies, was undertaken to address the fundamental scientific problems confronted by the industry in meeting the upcoming challenges. The areas that were the focus of this study were to: (1) develop atom probe tomography for atomic scale imaging of magnetic heterostructures used in magnetic data storage technology; (2) develop a first principles based tools for the study of exchange bias aimed at finding new anti-ferromagnetic materials to reduce the thickness of the pinning layer in the read head; (3) develop high moment magnetic materials and tools to study magnetic switching in nanostructures aimed at developing improved writers of high anisotropy magnetic storage media.

  6. Fundamentals of materials accounting for nuclear safeguards

    SciTech Connect (OSTI)

    Pillay, K.K.S.

    1989-04-01

    Materials accounting is essential to providing the necessary assurance for verifying the effectiveness of a safeguards system. The use of measurements, analyses, records, and reports to maintain knowledge of the quantities of nuclear material present in a defined area of a facility and the use of physical inventories and materials balances to verify the presence of special nuclear materials are collectively known as materials accounting for nuclear safeguards. This manual, prepared as part of the resource materials for the Safeguards Technology Training Program of the US Department of Energy, addresses fundamental aspects of materials accounting, enriching and complementing them with the first-hand experiences of authors from varied disciplines. The topics range from highly technical subjects to site-specific system designs and policy discussions. This collection of papers is prepared by more than 25 professionals from the nuclear safeguards field. Representing research institutions, industries, and regulatory agencies, the authors create a unique resource for the annual course titled ''Materials Accounting for Nuclear Safeguards,'' which is offered at the Los Alamos National Laboratory.

  7. Thermodynamics of Sultana-Dyer black hole

    SciTech Connect (OSTI)

    Majhi, Bibhas Ranjan

    2014-05-01

    The thermodynamical entities on the dynamical horizon are not naturally defined like the usual static cases. Here I find the temperature, Smarr formula and the first law of thermodynamics for the Sultana-Dyer metric which is related to the Schwarzschild spacetime by a time dependent conformal factor. To find the temperature (T), the chiral anomaly expressions for the two dimensional spacetime are used. This shows an application of the anomaly method to study Hawking effect for a dynamical situation. Moreover, the analysis singles out one expression for temperature among two existing expressions in the literature. Interestingly, the present form satisfies the first law of thermodynamics. Also, it relates the Misner-Sharp energy (Ē) and the horizon entropy ( S-bar ) by an algebraic expression Ē = 2 S-bar T which is the general form of the Smarr formula. This fact is similar to the usual static black hole cases in Einstein's gravity where the energy is identified as the Komar conserved quantity.

  8. Standard Model thermodynamics across the electroweak crossover

    SciTech Connect (OSTI)

    Laine, M.; Meyer, M.

    2015-07-22

    Even though the Standard Model with a Higgs mass m{sub \\tiny H}=125 GeV possesses no bulk phase transition, its thermodynamics still experiences a “soft point” at temperatures around T=160 GeV, with a deviation from ideal gas thermodynamics. Such a deviation may have an effect on precision computations of weakly interacting dark matter relic abundances if their mass is in the few TeV range, or on leptogenesis scenarios operating in this temperature range. By making use of results from lattice simulations based on a dimensionally reduced effective field theory, we estimate the relevant thermodynamic functions across the crossover. The results are tabulated in a numerical form permitting for their insertion as a background equation of state into cosmological particle production/decoupling codes. We find that Higgs dynamics induces a non-trivial “structure” visible e.g. in the heat capacity, but that in general the largest radiative corrections originate from QCD effects, reducing the energy density by a couple of percent from the free value even at T>160 GeV.

  9. Fundamentals of Mercury Oxidation in Flue Gas

    SciTech Connect (OSTI)

    JoAnn Lighty; Geoffrey Silcox; Constance Senior; Joseph Helble; Balaji Krishnakumar

    2008-07-31

    The objective of this project was to understand the importance of and the contribution of gas-phase and solid-phase coal constituents in the mercury oxidation reactions. The project involved both experimental and modeling efforts. The team was comprised of the University of Utah, Reaction Engineering International, and the University of Connecticut. The objective was to determine the experimental parameters of importance in the homogeneous and heterogeneous oxidation reactions; validate models; and, improve existing models. Parameters studied include HCl, NO{sub x}, and SO{sub 2} concentrations, ash constituents, and temperature. The results suggested that homogeneous mercury oxidation is below 10% which is not consistent with previous data of others and work which was completed early in this research program. Previous data showed oxidation above 10% and up to 100%. However, the previous data are suspect due to apparent oxidation occurring within the sampling system where hypochlorite ion forms in the KCl impinger, which in turn oxidized mercury. Initial tests with entrained iron oxide particles injected into a flame reactor suggest that iron present on fly ash particle surfaces can promote heterogeneous oxidation of mercury in the presence of HCl under entrained flow conditions. Using the data generated above, with homogeneous reactions accounting for less than 10% of the oxidation, comparisons were made to pilot- and full-scale data. The results suggest that heterogeneous reactions, as with the case of iron oxide, and adsorption on solid carbon must be taking place in the full-scale system. Modeling of mercury oxidation using parameters from the literature was conducted to further study the contribution of homogeneous pathways to Hg oxidation in coal combustion systems. Calculations from the literature used rate parameters developed in different studies, in some cases using transition state theory with a range of approaches and basis sets, and in other cases using empirical approaches. To address this, rate constants for the entire 8-step homogeneous Hg oxidation sequence were developed using an internally consistent transition state approach. These rate constants when combined with the appropriate sub-mechanisms produced lower estimates of the overall extent of homogeneous oxidation, further suggesting that heterogeneous pathways play an important role in Hg oxidation in coal-fired systems.

  10. Fundamentals of metals joining with lasers

    SciTech Connect (OSTI)

    Jellison, J.L.

    1991-01-01

    The intrinsic characteristic of a laser as a metals joining heat source is high intensity (high irradiance). Other advantages stem from the ability to optically manipulate the beam and the inertness of light. Optimal application of laser technology to metals joining is supported by a fundamental understanding of the physics of the process. The interaction of the laser beam with metals is highly materials and process dependent. Metals joining with lasers in a absence of an understanding of beam-materials interactions would appear to be a highly unpredictable process. This is because of the complexity of beam-material interactions. For example, absorptivity varies by more than an order of magnitude as a function of alloy, temperature, oxide thickness, and laser wavelength. Also, in most laser welding and brazing processing, evaporation of metal creates a significant plume, and beam-plume interactions can markedly alter the spatial distribution of energy at the plume-metal interface. The probability of the beam being absorbed by the plume increases with the square of the wavelength, whereas the propensity for scattering of the beam by particles in the beam is inversely proportional to wavelength. Also, the beam can be refracted due to thermal and compositional gradients in the plume. In selecting a laser process for a given application, understanding each of these physical effects and others is helpful. In many ways, the physics of metals joining with lasers is only qualitatively understood at the present time. This paper overviews the present understanding of the process and identifies areas where research is required to clarify our process understanding.

  11. Thermodynamics of rotating solutions in Gauss-Bonnet-Maxwell gravity and the counterterm method

    SciTech Connect (OSTI)

    Dehghani, M. H.; Bordbar, G. H.; Shamirzaie, M.

    2006-09-15

    By a suitable transformation, we present the (n+1)-dimensional charged rotating solutions of Gauss-Bonnet gravity with a complete set of allowed rotation parameters which are real in the whole spacetime. We show that these charged rotating solutions present black hole solutions with two inner and outer event horizons, extreme black holes, or naked singularities provided the parameters of the solutions are chosen suitable. Using the surface terms that make the action well defined for Gauss-Bonnet gravity and the counterterm method for eliminating the divergences in action, we compute finite action of the solutions. We compute the conserved and thermodynamical quantities through the use of free energy and the counterterm method, and find that the two methods give the same results. We also find that these quantities satisfy the first law of thermodynamics. Finally, we perform a stability analysis by computing the heat capacity and the determinant of Hessian matrix of mass with respect to its thermodynamic variables in both the canonical and the grand-canonical ensembles, and show that the system is thermally stable. This is commensurate with the fact that there is no Hawking-Page phase transition for black objects with zero curvature horizon.

  12. Energy Literacy: Essential Principles and Fundamental Concepts for Energy

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

    Education | Department of Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education News and Updates Check out our new Energy Literacy video series! The Energy Literacy Framework is also available in Spanish: Conocimiento de Energía. What is Energy Literacy? Energy Literacy is an understanding of the

  13. Transition metals on the (0001) surface of graphite: Fundamental...

    Office of Scientific and Technical Information (OSTI)

    metals on the (0001) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology Citation Details In-Document Search Title: Transition metals on the...

  14. Fundamental study of the relationship of austenite-ferrite transformat...

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

    Fundamental study of the relationship of austenite-ferrite transformation details to austenite retention in carbon steels FSW & USW Solid State Joining of Magnesium to Steel ...

  15. Project Profile: Fundamental Corrosion Studies in High-Temperature...

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

    Systems for Next-Generation CSP Systems Project Profile: Fundamental Corrosion Studies in High-Temperature Molten Salt Systems for Next-Generation CSP Systems Savannah River ...

  16. The fundamental solution of the unidirectional pulse propagation equation

    SciTech Connect (OSTI)

    Babushkin, I.; Bergé, L.

    2014-03-15

    The fundamental solution of a variant of the three-dimensional wave equation known as “unidirectional pulse propagation equation” (UPPE) and its paraxial approximation is obtained. It is shown that the fundamental solution can be presented as a projection of a fundamental solution of the wave equation to some functional subspace. We discuss the degree of equivalence of the UPPE and the wave equation in this respect. In particular, we show that the UPPE, in contrast to the common belief, describes wave propagation in both longitudinal and temporal directions, and, thereby, its fundamental solution possesses a non-causal character.

  17. Fundamental aspects of nuclear reactor fuel elements: solutions...

    Office of Scientific and Technical Information (OSTI)

    Citation Details In-Document Search Title: Fundamental aspects of nuclear reactor fuel ... Research Org: California Univ., Berkeley (USA). Dept. of Nuclear Engineering Country of ...

  18. Fundamental Research on Percussion Drilling: Improved rock mechanics...

    Office of Scientific and Technical Information (OSTI)

    Fundamental Research on Percussion Drilling: Improved rock mechanics analysis, advanced simulation technology, and full-scale laboratory investigations Citation Details In-Document...

  19. Discovery of the Fundamental Mechanism of Action of Resveratrol...

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

    Discovery of the Fundamental Mechanism of Action of Resveratrol Thursday, May 28, 2015 Resveratrol is reported to extend lifespan and provide cardio-neuro-protective,...

  20. Vehicle Technologies Office Merit Review 2015: Fundamental Studies...

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

    Office Merit Review 2014: Fundamental Studies of Lithium-Sulfur Cell Chemistry Additives and Cathode Materials for High-Energy Lithium Sulfur Batteries Vehicle Technologies...

  1. COLLOQUIUM: Type II Solar Radio Bursts: From Fundamental Plasma...

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

    distribution functions, the electron beams drive Langmuir waves, and the Langmuir waves couple linearly andor nonlinearly to produce the fundamental and harmonic radio emission. ...

  2. First-principles investigation on mechanical, electronic, and thermodynamic

    Office of Scientific and Technical Information (OSTI)

    properties of Mg{sub 2}Sr under high pressure (Journal Article) | SciTech Connect First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr under high pressure Citation Details In-Document Search Title: First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr under high pressure The structural, mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr with C14-type structure under pressures

  3. First Principles Contributions to the Thermodynamic Assessment of Solid

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

    State Metal Hydride and Complex Hydride Phases | Department of Energy First Principles Contributions to the Thermodynamic Assessment of Solid State Metal Hydride and Complex Hydride Phases First Principles Contributions to the Thermodynamic Assessment of Solid State Metal Hydride and Complex Hydride Phases Presentation on the Thermodynamic Assessment of Solid State Metal Hydride and Complex Hydride Phases given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

  4. Numerical prediction of the thermodynamic properties of ternary Al-Ni-Hf alloys

    SciTech Connect (OSTI)

    Romanowska, Jolanta; Kotowski, S?awomir; Zagula-Yavorska, Maryana

    2014-10-06

    Thermodynamic properties of ternary Al-Hf-Ni system, such as {sup ex}G, ?{sub Al}, ?{sub Ni} and ?{sub Zr} at 1373K were predicted on the basis of thermodynamic properties of binary systems included in the investigated ternary system. The idea of predicting {sup ex}G values was regarded as the calculation of excess Gibbs energy values inside a certain area (a Gibbs triangle) unless all boundary conditions, that is values of {sup ex}G on all legs of the triangle are known. {sup ex}G and L{sub ijk} ternary interaction parameters in the Muggianu extension of the Redlich-Kister formalism are calculated numerically using Wolfram Mathematica 9 software.

  5. Thermodynamics of black holes in (n+1)-dimensional Einstein-Born-Infeld-dilaton gravity

    SciTech Connect (OSTI)

    Sheykhi, A.; Riazi, N.

    2007-01-15

    We construct a new class of (n+1)-dimensional (n{>=}3) black hole solutions in Einstein-Born-Infeld-dilaton gravity with Liouville-type potential for the dilaton field and investigate their properties. These solutions are neither asymptotically flat nor (anti)-de Sitter. We find that these solutions can represent black holes, with inner and outer event horizons, an extreme black hole, or a naked singularity provided the parameters of the solutions are chosen suitably. We compute the thermodynamic quantities of the black hole solutions and find that these quantities satisfy the first law of thermodynamics. We also perform a stability analysis and investigate the effect of dilaton on the stability of the solutions.

  6. Thermodynamics of charged rotating black branes in Brans-Dicke theory with quadratic scalar field potential

    SciTech Connect (OSTI)

    Dehghani, M. H.; Pakravan, J.; Hendi, S. H.

    2006-11-15

    We construct a class of charged rotating solutions in (n+1)-dimensional Maxwell-Brans-Dicke theory with flat horizon in the presence of a quadratic potential and investigate their properties. These solutions are neither asymptotically flat nor (anti)-de Sitter. We find that these solutions can present black brane, with inner and outer event horizons, an extreme black brane or a naked singularity provided the parameters of the solutions are chosen suitably. We compute the finite Euclidean action through the use of counterterm method, and obtain the conserved and thermodynamic quantities by using the relation between the action and free energy in grand-canonical ensemble. We find that these quantities satisfy the first law of thermodynamics, and the entropy does not follow the area law.

  7. Thermodynamics of asymptotically flat charged black holes in third order Lovelock gravity

    SciTech Connect (OSTI)

    Dehghani, M.H.; Shamirzaie, M.

    2005-12-15

    We present a new class of asymptotically flat charge static solutions in third order Lovelock gravity. These solutions present black hole solutions with two inner and outer event horizons, extreme black holes, or naked singularities provided the parameters of the solutions are chosen suitable. We find that the uncharged asymptotically flat solutions can present black holes with two inner and outer horizons. This kind of solution does not exist in Einstein or Gauss-Bonnet gravity, and it is a special effect in third order Lovelock gravity. We compute temperature, entropy, charge, electric potential, and mass of the black hole solutions, and find that these quantities satisfy the first law of thermodynamics. We also perform a stability analysis by computing the determinant of the Hessian matrix of the mass with respect to its thermodynamic variables in both the canonical and the grand-canonical ensembles, and show that there exists only an intermediate stable phase.

  8. A Revolutionary Hybrid Thermodynamic Cycle for Bianary Geothermal Power

    Broader source: Energy.gov [DOE]

    A Revolutionary Hybrid Thermodynamic Cycle for Bianary Geothermal Power presentation at the April 2013 peer review meeting held in Denver, Colorado.

  9. Thermodynamics of Iodide Adsorption at the Instantaneous Air...

    Office of Scientific and Technical Information (OSTI)

    proposed recently by Willard and Chandler.citechandler1 Referring structural and thermodynamic quantities to the instantaneous interface unmasks molecular-scale details that are...

  10. Precision Plutonium Thermodynamics (Technical Report) | SciTech...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE Plutonium, ultrasound, thermodynamics ...

  11. Thermodynamic Systems for Tier 2 Bin 2 Diesel Engines | Department...

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

    Thermodynamic Systems for Tier 2 Bin 2 Diesel Engines Discusses engine technology enablers that help achieve overall system integration effectively PDF icon deer12suresh.pdf More ...

  12. Ab initio thermodynamic approach to identify mixed solid sorbents...

    Office of Scientific and Technical Information (OSTI)

    for CO2 capture technology Citation Details In-Document Search Title: Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology Because the ...

  13. ARM - PI Product - AERIoe Thermodynamic Profile and Cloud Retrieval...

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

    estimation framework, so a full error covariance of the solution is provided for each retrieval. The information content in the AERI observations on the thermodynamic profiles...

  14. Thermodynamic stability of actinide pyrochlore minerals in deep...

    Office of Scientific and Technical Information (OSTI)

    have been proposed as a durable ceramic waste form for disposal of high level ... PYROCHLORE; STABILITY; THERMODYNAMICS; WASTE FORMS; RADIOACTIVE WASTE DISPOSAL; ...

  15. APS Storage Ring Parameters

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

    next up previous Next: Main Parameters APS Storage Ring Parameters M. Borland, G. Decker, L. Emery, W. Guo, K. Harkay, V. Sajaev, C.-Y. Yao Advanced Photon Source September 8, 2010...

  16. Storage Ring Parameters

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

    Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible)...

  17. Fundamentals of Delayed Coking Joint Industry Project

    SciTech Connect (OSTI)

    Michael Volk; Keith Wisecarver

    2003-09-26

    Delayed coking evolved steadily over the early to mid 1900s to enable refiners to convert high boiling, residual petroleum fractions to light products such as gasoline. Pound for pound, coking is the most energy intensive of any operation in a modern refinery. Large amounts of energy are required to heat the thick, poor-quality petroleum residuum to the 900 to 950 degrees F required to crack the heavy hydrocarbon molecules into lighter, more valuable products. One common misconception of delayed coking is that the product coke is a disadvantage. Although coke is a low valued (near zero economic value) byproduct, compared to transportation fuels, there is a significant worldwide trade and demand for coke as it is an economical fuel. Coke production has increased steadily over the last ten years, with further increases forecast for the foreseeable future. Current domestic production is near 111,000 tons per day. A major driving force behind this increase is the steady decline in crude quality available to refiners. Crude slates are expected to grow heavier with higher sulfur contents while environmental restrictions are expected to significantly reduce the demand for high-sulfur residual fuel oil. Light sweet crudes will continue to be available and in even greater demand than they are today. Refiners will be faced with the choice of purchasing light sweet crudes at a premium price, or adding bottom of the barrel upgrading capability, through additional new investments, to reduce the production of high-sulfur residual fuel oil and increase the production of low-sulfur distillate fuels. A second disadvantage is that liquid products from cokers frequently are unstable, i.e., they rapidly form gum and sediments. Because of intermediate investment and operating costs, delayed coking has increased in popularity among refiners worldwide. Based on the 2000 Worldwide Refining Survey published in the Oil and Gas, the delayed coking capacity for 101 refineries around the world is 2,937,439 barrels/calendar day. These cokers produce 154,607 tons of coke per day and delayed coking accounts for 88% of the world capacity. The delayed coking charge capacity in the United States is 1,787,860 b/cd. Despite its wide commercial use, only relatively few contractors and refiners are truly knowledgeable in delayed-coking design, so that this process carries with it a ''black art'' connotation. Until recently, the expected yield from cokers was determined by a simple laboratory test on the feedstock. As a result of Tulsa University's prior related research, a process model was developed that with additional work could be used to optimize existing delayed cokers over a wide range of potential feedstocks and operating conditions. The objectives of this research program are to: utilize the current micro, batch and pilot unit facilities at The University of Tulsa to enhance the understanding of the coking process; conduct additional micro and pilot unit tests with new and in-house resids and recycles to make current optimization models more robust; conduct focused kinetic experiments to enhance the furnace tube model and to enhance liquid production while minimizing sulfur in the products; conduct detailed foaming studies to optimize the process and minimize process upsets; quantify the parameters that affect coke morphology; and to utilize the knowledge gained from the experimental and modeling studies to enhance the computer programs developed in the previous JIP for optimization of the coking process. These refined computer models will then be tested against refinery data provided by the member companies. Novel concepts will also be explored for hydrogen sulfide removal of furnace gases as well as gas injection studies to reduce over-cracking.

  18. Fundamentals of Delayed Coking Joint Industry Project

    SciTech Connect (OSTI)

    Michael Volk; Keith Wisecarver

    2004-09-26

    Delayed coking evolved steadily over the early to mid 1900s to enable refiners to convert high boiling, residual petroleum fractions to light products such as gasoline. Pound for pound, coking is the most energy intensive of any operation in a modern refinery. Large amounts of energy are required to heat the thick, poor-quality petroleum residuum to the 900 to 950 degrees F required to crack the heavy hydrocarbon molecules into lighter, more valuable products. One common misconception of delayed coking is that the product coke is a disadvantage. Although coke is a low valued (near zero economic value) byproduct, compared to transportation fuels, there is a significant worldwide trade and demand for coke as it is an economical fuel. Coke production has increased steadily over the last ten years, with further increases forecast for the foreseeable future. Current domestic production is near 111,000 tons per day. A major driving force behind this increase is the steady decline in crude quality available to refiners. Crude slates are expected to grow heavier with higher sulfur contents while environmental restrictions are expected to significantly reduce the demand for high-sulfur residual fuel oil. Light sweet crudes will continue to be available and in even greater demand than they are today. Refiners will be faced with the choice of purchasing light sweet crudes at a premium price, or adding bottom of the barrel upgrading capability, through additional new investments, to reduce the production of high-sulfur residual fuel oil and increase the production of low-sulfur distillate fuels. A second disadvantage is that liquid products from cokers frequently are unstable, i.e., they rapidly form gum and sediments. Because of intermediate investment and operating costs, delayed coking has increased in popularity among refiners worldwide. Based on the 2000 Worldwide Refining Survey published in the Oil and Gas, the delayed coking capacity for 101 refineries around the world is 2,937,439 barrels/calendar day. These cokers produce 154,607 tons of coke per day and delayed coking accounts for 88% of the world capacity. The delayed coking charge capacity in the United States is 1,787,860 b/cd. Despite its wide commercial use, only relatively few contractors and refiners are truly knowledgeable in delayed-coking design, so that this process carries with it a ''black art'' connotation. Until recently, the expected yield from cokers was determined by a simple laboratory test on the feedstock. As a result of Tulsa University's prior related research, a process model was developed that with additional work could be used to optimize existing delayed cokers over a wide range of potential feedstocks and operating conditions. The objectives of this research program are to: utilize the current micro, batch and pilot unit facilities at The University of Tulsa to enhance the understanding of the coking process; conduct additional micro and pilot unit tests with new and in-house resids and recycles to make current optimization models more robust; conduct focused kinetic experiments to enhance the furnace tube model and to enhance liquid production while minimizing sulfur in the products; conduct detailed foaming studies to optimize the process and minimize process upsets; quantify the parameters that affect coke morphology; and to utilize the knowledge gained from the experimental and modeling studies to enhance the computer programs developed in the previous JIP for optimization of the coking process. These refined computer models will then be tested against refinery data provided by the member companies. Novel concepts will also be explored for hydrogen sulfide removal of furnace gases as well as gas injection studies to reduce over-cracking.

  19. Fundamentals of Delayed Coking Joint Industry Project

    SciTech Connect (OSTI)

    Michael Volk Jr; Keith Wisecarver

    2005-10-01

    Delayed coking evolved steadily over the early to mid 1900s to enable refiners to convert high boiling, residual petroleum fractions to light products such as gasoline. Pound for pound, coking is the most energy intensive of any operation in a modern refinery. Large amounts of energy are required to heat the thick, poor-quality petroleum residuum to the 900 to 950 degrees F required to crack the heavy hydrocarbon molecules into lighter, more valuable products. One common misconception of delayed coking is that the product coke is a disadvantage. Although coke is a low valued (near zero economic value) byproduct, compared to transportation fuels, there is a significant worldwide trade and demand for coke as it is an economical fuel. Coke production has increased steadily over the last ten years, with further increases forecast for the foreseeable future. Current domestic production is near 111,000 tons per day. A major driving force behind this increase is the steady decline in crude quality available to refiners. Crude slates are expected to grow heavier with higher sulfur contents while environmental restrictions are expected to significantly reduce the demand for high-sulfur residual fuel oil. Light sweet crudes will continue to be available and in even greater demand than they are today. Refiners will be faced with the choice of purchasing light sweet crudes at a premium price, or adding bottom of the barrel upgrading capability, through additional new investments, to reduce the production of high-sulfur residual fuel oil and increase the production of low-sulfur distillate fuels. A second disadvantage is that liquid products from cokers frequently are unstable, i.e., they rapidly form gum and sediments. Because of intermediate investment and operating costs, delayed coking has increased in popularity among refiners worldwide. Based on the 2000 Worldwide Refining Survey published in the Oil and Gas, the delayed coking capacity for 101 refineries around the world is 2,937,439 barrels/calendar day. These cokers produce 154,607 tons of coke per day and delayed coking accounts for 88% of the world capacity. The delayed coking charge capacity in the United States is 1,787,860 b/cd. Despite its wide commercial use, only relatively few contractors and refiners are truly knowledgeable in delayed-coking design, so that this process carries with it a ''black art'' connotation. Until recently, the expected yield from cokers was determined by a simple laboratory test on the feedstock. As a result of Tulsa University's prior related research, a process model was developed that with additional work could be used to optimize existing delayed cokers over a wide range of potential feedstocks and operating conditions. The objectives of this research program are to: utilize the current micro, batch and pilot unit facilities at The University of Tulsa to enhance the understanding of the coking process; conduct additional micro and pilot unit tests with new and in-house resids and recycles to make current optimization models more robust; conduct focused kinetic experiments to enhance the furnace tube model and to enhance liquid production while minimizing sulfur in the products; conduct detailed foaming studies to optimize the process and minimize process upsets; quantify the parameters that affect coke morphology; and to utilize the knowledge gained from the experimental and modeling studies to enhance the computer programs developed in the previous JIP for optimization of the coking process. These refined computer models will then be tested against refinery data provided by the member companies. Novel concepts will also be explored for hydrogen sulfide removal of furnace gases as well as gas injection studies to reduce over-cracking. The following deliverables are scheduled from the two projects of the three-year JIP: (1) A novel method for enhancing liquid yields from delayed cokers and data that provide insight as to the optimum temperature to remove hydrogen sulfide from furnace gases. (2) An understanding of what causes foaming in c

  20. Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide

    SciTech Connect (OSTI)

    Wang, Xiangyu; Wu, Bin; Gao, Fei; Li, Xin; Sun, Xin; Khaleel, Mohammad A.; Akinlalu, Ademola V.; Liu, L.

    2014-03-01

    In the present study, we investigated the thermodynamic properties of uranium dioxide (UO2) by molecular dynamics (MD) simulations. As for solid UO2, the lattice parameter, density, and enthalpy obtained by MD simulations were in good agreement with existing experimental data and previous theoretical predictions. The calculated thermal conductivities matched the experiment results at the midtemperature range but were underestimated at very low and very high temperatures. The calculation results of mean square displacement represented the stability of uranium at all temperatures and the high mobility of oxygen toward 3000 K. By fitting the diffusivity constant of oxygen with the Vogel-Fulcher-Tamman law, we noticed a secondary phase transition near 2006.4 K, which can be identified as a strong to fragile supercooled liquid or glass phase transition in UO2. By fitting the oxygen diffusion constant with the Arrhenius equation, activation energies of 2.0 and 2.7 eV that we obtained were fairly close to the recommended values of 2.3 to 2.6 eV. Xiangyu Wang, Bin Wu, Fei Gao, Xin Li, Xin Sun, Mohammed A. Khaleel, Ademola V. Akinlalu and Li Liu

  1. Thermodynamic properties of model CdTe/CdSe mixtures

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

    van Swol, Frank; Zhou, Xiaowang W.; Challa, Sivakumar R.; Martin, James E.

    2015-02-20

    We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation frommore » ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.« less

  2. Generalized second law of thermodynamics in f(T) gravity

    SciTech Connect (OSTI)

    Karami, K.; Abdolmaleki, A. E-mail: AAbdolmaleki@uok.ac.ir

    2012-04-01

    We investigate the validity of the generalized second law (GSL) of gravitational thermodynamics in the framework of f(T) modified teleparallel gravity. We consider a spatially flat FRW universe containing only the pressureless matter. The boundary of the universe is assumed to be enclosed by the Hubble horizon. For two viable f(T) models containing f(T) = T+?{sub 1}((?T)){sup n} and f(T) = T??{sub 2}T(1?e{sup ?T{sub 0}/T}), we first calculate the effective equation of state and deceleration parameters. Then, (we investigate the null and strong energy conditions and conclude that a sudden future singularity appears in both models. Furthermore, using a cosmographic analysis we check the viability of two models. Finally, we examine the validity of the GSL and find that for both models it) is satisfied from the early times to the present epoch. But in the future, the GSL is violated for the special ranges of the torsion scalar T.

  3. Thermodynamics in variable speed of light theories

    SciTech Connect (OSTI)

    Racker, Juan [CONICET, Centro Atomico Bariloche, Avenida Bustillo 9500 (8400), San Carlos De Bariloche (Argentina); Facultad de Ciencias Astronomicas y Geofisicas, Universidad Nacional de La Plata, Paseo del Bosque S/N (1900), La Plata (Argentina); Sisterna, Pablo [Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350 (7600), Mar del Plata (Argentina); Vucetich, Hector [Facultad de Ciencias Astronomicas y Geofisicas, Universidad Nacional de La Plata, Paseo del Bosque S/N (1900), La Plata (Argentina)

    2009-10-15

    The perfect fluid in the context of a covariant variable speed of light theory proposed by J. Magueijo is studied. On the one hand the modified first law of thermodynamics together with a recipe to obtain equations of state are obtained. On the other hand the Newtonian limit is performed to obtain the nonrelativistic hydrostatic equilibrium equation for the theory. The results obtained are used to determine the time variation of the radius of Mercury induced by the variability of the speed of light (c), and the scalar contribution to the luminosity of white dwarfs. Using a bound for the change of that radius and combining it with an upper limit for the variation of the fine structure constant, a bound on the time variation of c is set. An independent bound is obtained from luminosity estimates for Stein 2015B.

  4. Photon Source Parameters

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

    Photon Source Parameters Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They

  5. On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas

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

    Adsorption in MIL-53 | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 Previous Next List A. R. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, and B. Smit, J. Phys Chem C, 117, 11540-11554 (2013) DOI: 10.1021/jp311601q Abstract: When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters

  6. Determination of the molecular area on a liquid surface from thermodynamic functions: Application to alkanes

    SciTech Connect (OSTI)

    Carre, A.; Vial, J. )

    1993-10-15

    A method is proposed to calculate the molecular area on the surface of a liquid from thermodynamic parameters such as the molar internal energy, the surface free energy, and the surface entropy. When the method is applied to the series of normal alkanes, it allows calculation of the area of the molecules on these liquid surfaces and to deduce the orientation of these molecules. Moreover, the molecular areas of the first terms of the alkane series and of hydrogen are also obtained by extrapolation.

  7. Proton Dripping Tests a Fundamental Force of Nature

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

    off, similar to the water in this photo, leaving an oxygen-13 nucleus behind. Like gravity, the strong interaction is a fundamental force of nature. It is the essential "glue"...

  8. Fundamental aspects of nuclear reactor fuel elements (Technical...

    Office of Scientific and Technical Information (OSTI)

    Citation Details In-Document Search Title: Fundamental aspects of nuclear reactor fuel ... text for first-year graduate courses in nuclear materials and as a reference for workers ...

  9. UCSB researchers uncover fundamental limits on optical transparency in

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

    conducting oxides | Center for Energy Efficient Materials researchers uncover fundamental limits on optical transparency in conducting oxides FOR IMMEDIATE RELEASE Contact information: Hartwin Peelaers, Materials Department, University of California, Santa Barbara, CA 93106-5050 peelaers [at] engineering [dot] ucsb [dot] edu UCSB researchers uncover fundamental limits on optical transparency in conducting oxides Santa Barbara, California, January 8, 2011 Conducting oxides are used as

  10. Fundamentals of XAFS (Journal Article) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Fundamentals of XAFS Citation Details In-Document Search Title: Fundamentals of XAFS Authors: Newville, M. [1] + Show Author Affiliations (UC) Publication Date: 2014-08-07 OSTI Identifier: 1149632 Resource Type: Journal Article Resource Relation: Journal Name: Rev. Mineral. Geochem.; Journal Volume: 78; Journal Issue: (1) ; 2014 Research Org: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US) Sponsoring Org: NSFDOE - BASIC ENERGY SCIENCES Country

  11. The Department of Energy's National Security Information Fundamental

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

    Classification Guidance Review | Department of Energy The Department of Energy's National Security Information Fundamental Classification Guidance Review The Department of Energy's National Security Information Fundamental Classification Guidance Review The goals of this review process was to evaluate the guidance content, determine if the guidance conforms to current operational and technical circumstances, determine if the guidance meets the standards for classification under section 1.4

  12. Ensuring Project Success - The Fundamental Art of Managing the Interfaces |

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

    Department of Energy Ensuring Project Success - The Fundamental Art of Managing the Interfaces Ensuring Project Success - The Fundamental Art of Managing the Interfaces August 2009 Presenter: Jeff Smith, Deputy for Operations, Oak Ridge National Laboratory Track 8-3 Topics Covered: Oak Ridge National Laboratory evolved from the Manhattan Project ORNL is DOE's largest science and energy laboratory Our scope of activities today has no precedent in ORNL's history Two DOE Energy Frontier

  13. A Fundamental Investigation on the Structural Dynamics of Model Siloxane

    Office of Scientific and Technical Information (OSTI)

    Networks under Extreme Pressure (Technical Report) | SciTech Connect Technical Report: A Fundamental Investigation on the Structural Dynamics of Model Siloxane Networks under Extreme Pressure Citation Details In-Document Search Title: A Fundamental Investigation on the Structural Dynamics of Model Siloxane Networks under Extreme Pressure Authors: Harley, S J ; Lewicki, J P Publication Date: 2013-04-24 OSTI Identifier: 1097752 Report Number(s): LLNL-TR-640514 DOE Contract Number:

  14. Advancing the Fundamental Understanding of Fission: 2014 LDRD 20120077DR

    Office of Scientific and Technical Information (OSTI)

    Review (Technical Report) | SciTech Connect Advancing the Fundamental Understanding of Fission: 2014 LDRD 20120077DR Review Citation Details In-Document Search Title: Advancing the Fundamental Understanding of Fission: 2014 LDRD 20120077DR Review The following slides were presented as part of the LDRD 20120077DR Progress Appraisal Review held Tuesday, February 4, 2014. This is part of an ongoing project assessment the previous of which was documented in LA-UR-13-21182. This presentation

  15. Advancing the Fundamental Understanding of Fission: 2014 LDRD 20120077DR

    Office of Scientific and Technical Information (OSTI)

    Review (Technical Report) | SciTech Connect Advancing the Fundamental Understanding of Fission: 2014 LDRD 20120077DR Review Citation Details In-Document Search Title: Advancing the Fundamental Understanding of Fission: 2014 LDRD 20120077DR Review × 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

  16. DOE Fundamentals Handbook: Instrumentation and Control, Volume 2

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Instrumentation and Control Fundamentals Handbook personnel, and the technical staff facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of instrumentation and control systems. The handbook includes information on temperature, pressure, flow, and level detection systems; position indication systems; process control systems; and radiation detection principles. This information will provide personnel with an understanding of the basic operation of various types of DOE nuclear facility instrumentation and control systems.

  17. Fundamental Interactions | U.S. DOE Office of Science (SC)

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

    Fundamental Interactions Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Reports and Activities Science Highlights Principal Investigators' Meetings BES Home Research Areas Fundamental Interactions Print Text Size: A A A FeedbackShare Page Research emphasis is placed on structural and dynamical studies of atoms, molecules, and nanostructures, and the description of their

  18. Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei

    Office of Scientific and Technical Information (OSTI)

    (Conference) | SciTech Connect Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei Citation Details In-Document Search Title: Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei Authors: Quaglioni, S ; Hupin, G ; Langhammer, J ; Romero-Redondo, C ; Schuster, M D ; Johnson, C W ; Navratil, P ; Roth, R Publication Date: 2014-09-19 OSTI Identifier: 1165824 Report Number(s): LLNL-PROC-661058

  19. Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei

    Office of Scientific and Technical Information (OSTI)

    (Conference) | SciTech Connect Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei Citation Details In-Document Search Title: Toward A Fundamental Understanding Of Nuclear Reactions And Exotic Nuclei × 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

  20. Ultrafast Laser Diagnostics to Investigate Initiation Fundamentals in

    Office of Scientific and Technical Information (OSTI)

    Energetic Materials. (Conference) | SciTech Connect Conference: Ultrafast Laser Diagnostics to Investigate Initiation Fundamentals in Energetic Materials. Citation Details In-Document Search Title: Ultrafast Laser Diagnostics to Investigate Initiation Fundamentals in Energetic Materials. Abstract not provided. Authors: Farrow, Darcie ; Kearney, Sean Patrick ; Scoglietti, Daniel Publication Date: 2011-08-01 OSTI Identifier: 1143441 Report Number(s): SAND2011-5736C 481988 DOE Contract Number:

  1. Ultrafast laser diagnostics to investigate initiation fundamentals in

    Office of Scientific and Technical Information (OSTI)

    energetic materials. (Technical Report) | SciTech Connect Technical Report: Ultrafast laser diagnostics to investigate initiation fundamentals in energetic materials. Citation Details In-Document Search Title: Ultrafast laser diagnostics to investigate initiation fundamentals in energetic materials. We present the results of a two year early career LDRD project, which has focused on the development of ultrafast diagnostics to measure temperature, pressure and chemical change during the shock

  2. DOE Fundamentals Handbook: Instrumentation and Control, Volume 1

    SciTech Connect (OSTI)

    Not Available

    1992-06-01

    The Instrumentation and Control Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of instrumentation and control systems. The handbook includes information on temperature, pressure, flow, and level detection systems; position indication systems; process control systems; and radiation detection principles. This information will provide personnel with an understanding of the basic operation of various types of DOE nuclear facility instrumentation and control systems.

  3. The impact of vertical shear on the sensitivity of tropical cyclogenesis to environmental rotation and thermodynamic state

    SciTech Connect (OSTI)

    Zhou, Wenyu

    2015-11-19

    Here, the impact of vertical wind shear on the sensitivity of tropical cyclogenesis to environmental rotation and thermodynamic state is investigated through idealized cloud-resolving simulations of the intensification of an incipient vortex. With vertical shear, tropical cyclones intensify faster with a higher Coriolis parameter, f, irrespective of the environmental thermodynamic state. The vertical shear develops a vertically tilted vortex, which undergoes a precession process with the midlevel vortices rotating cyclonically around the surface center. With a higher f, the midlevel vortices are able to rotate continuously against the vertical shear, leading to the realignment of the tilted vortex and rapid intensification. With a lower f, the rotation is too slow such that the midlevel vortices are advected away from the surface center and the intensification is suppressed. The parameter, Χb, measuring the effect from the low-entropy downdraft air on the boundary layer entropy, is found to be a good indicator of the environmental thermodynamic favorability for tropical cyclogenesis in vertical shear. Without vertical shear, tropical cyclones are found to intensify faster with a lower f by previous studies. We show this dependency on f is sensitive to the environmental thermodynamic state. The thermodynamical favorability for convection can be measured by Χm, which estimates the time it takes for surface fluxes to moisten the midtroposphere. A smaller Χm not only leads to a faster intensification due to a shorter period for moist preconditioning of the inner region but also neutralizes the faster intensification with a lower f due to enhanced peripheral convection.

  4. The impact of vertical shear on the sensitivity of tropical cyclogenesis to environmental rotation and thermodynamic state

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

    Zhou, Wenyu

    2015-11-19

    Here, the impact of vertical wind shear on the sensitivity of tropical cyclogenesis to environmental rotation and thermodynamic state is investigated through idealized cloud-resolving simulations of the intensification of an incipient vortex. With vertical shear, tropical cyclones intensify faster with a higher Coriolis parameter, f, irrespective of the environmental thermodynamic state. The vertical shear develops a vertically tilted vortex, which undergoes a precession process with the midlevel vortices rotating cyclonically around the surface center. With a higher f, the midlevel vortices are able to rotate continuously against the vertical shear, leading to the realignment of the tilted vortex and rapidmore » intensification. With a lower f, the rotation is too slow such that the midlevel vortices are advected away from the surface center and the intensification is suppressed. The parameter, Χb, measuring the effect from the low-entropy downdraft air on the boundary layer entropy, is found to be a good indicator of the environmental thermodynamic favorability for tropical cyclogenesis in vertical shear. Without vertical shear, tropical cyclones are found to intensify faster with a lower f by previous studies. We show this dependency on f is sensitive to the environmental thermodynamic state. The thermodynamical favorability for convection can be measured by Χm, which estimates the time it takes for surface fluxes to moisten the midtroposphere. A smaller Χm not only leads to a faster intensification due to a shorter period for moist preconditioning of the inner region but also neutralizes the faster intensification with a lower f due to enhanced peripheral convection.« less

  5. Theoretical investigation of thermodynamic stability and mobility of the

    Office of Scientific and Technical Information (OSTI)

    oxygen vacancy in ThO2 -UO2 solid solutions (Journal Article) | DOE PAGES Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO2 -UO2 solid solutions « Prev Next » Title: Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO2 -UO2 solid solutions The thermodynamic stability and the migration energy barriers of oxygen vacancies in ThO2 -UO2 solid solutions are investigated by density functional theory

  6. Thermodynamics of a lattice gas with linear attractive potential (Journal

    Office of Scientific and Technical Information (OSTI)

    Article) | SciTech Connect Thermodynamics of a lattice gas with linear attractive potential Citation Details In-Document Search Title: Thermodynamics of a lattice gas with linear attractive potential We study the equilibrium thermodynamics of a one-dimensional lattice gas with interaction V(|i-j|)=-1/(μn) (ξ-1/n |i-j|) given by the superposition of a universal attractive interaction with strength -1/(μn) ξ<0, and a linear attractive potential 1/(μn{sup 2}) |i-j|. The interaction is

  7. Storage Ring Parameters

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

    Storage Ring Parameters Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible) Beam current (all operation is in top-off with ΔI/I ≤ 0.3%) 500 mA in multibunch mode 2 x 17.5 mA in two-bunch mode Filling pattern (multibunch mode) 256-320 bunches; possibility of one or two 5- to 6-mA "camshaft" bunches in filling gaps Bunch spacing: multibunch mode 2 ns Bunch

  8. Storage Ring Parameters

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

    Photon Source Parameters Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible) Beam current (all operation is in top-off with ΔI/I ≤ 0.3%) 500 mA in multibunch mode 2 x 17.5 mA in two-bunch mode Filling pattern (multibunch mode) 256-320 bunches; possibility of one or two 5- to 6-mA "camshaft" bunches in filling gaps Bunch spacing: multibunch mode 2 ns Bunch

  9. Coal surface structure and thermodynamics. Final report

    SciTech Connect (OSTI)

    Larsen, J.W.; Wernett, P.C.; Glass, A.S.; Quay, D.; Roberts, J.

    1994-05-01

    Coals surfaces were studied using static surface adsorption measurements, low angle x-ray scattering (LAXS), inverse gas chromatography (IGC) and a new {sup 13}C NMR relaxation technique. A comparison of surface areas determined by hydrocarbon gas adsorption and LAXS led to the twin conclusions that the hydrocarbons had to diffuse through the solid to reach isolated pores and that the coal pores do not form interconnected networks, but are largely isolated. This conclusion was confirmed when IGC data for small hydrocarbons showed no discontinuities in their size dependence as usually observed with porous solids. IGC is capable of providing adsorption thermodynamics of gases on coal surfaces. The interactions of non-polar molecules and coal surfaces are directly proportioned to the gas molecular polarizability. For bases, the adsorption enthalpy is equal to the polarizability interaction plus the heat of hydrogen bond formation with phenol. Amphoteric molecules have more complex interactions. Mineral matter can have highly specific effects on surface interactions, but with most of the molecules studied is not an important factor.

  10. Thermodynamic analysis of adsorption refrigeration cycles

    SciTech Connect (OSTI)

    Saha, B.B.; Akisawa, Atsushi; Kashiwagi, Takao

    1997-12-31

    High- and mid-temperature waste heat can be recovered by using existing heat pump technologies. However, heat utilization near environmental temperatures still faces technical hurdles. Silica gel-water adsorption cycles have a distinct advantage over other systems in their ability to be driven by near-ambient temperature heat. Waste heat (above 60 C) can be exploited by using conventional silica gel-water adsorption chiller. The advanced silica gel-water adsorption chiller can operate effectively by utilizing low-grade waste heat ({approximately}50 C) as the driving source with a cooling source of 30 C. In this paper, the effect of operating temperatures on cycle performance is discussed from the thermodynamic viewpoint. The temperature effectiveness and the entropy generation number on cycle time are analyzed. For a comparatively short cycle time, adsorber/desorber heat exchanger temperature effectiveness reaches up to 92% after only 200 sec. The entropy generation number N{sub s} is defined by the ratio between irreversibility generated during a cycle and availability of the heat transfer fluid. The result showed that for the advanced adsorption cycle the entropy generation number N{sub s} is smaller for hot water temperature between 45 to 55 C with a cooling source of 30 C, while for the conventional cycle N{sub s} is smaller for hot water temperature between 65 to 75 C /with the same cooling source temperature.

  11. ARM - PI Product - AERIoe Thermodynamic Profile and Cloud Retrieval...

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

    you Send us a note below or call us at 1-888-ARM-DATA. Send PI Product : AERIoe Thermodynamic Profile and Cloud Retrieval for MC3E Lamont X-band site (I6) ARM research The...

  12. ARM - PI Product - AERIoe Thermodynamic Profile and Cloud Retrieval...

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

    you Send us a note below or call us at 1-888-ARM-DATA. Send PI Product : AERIoe Thermodynamic Profile and Cloud Retrieval for SGP CF during LABLE-2012 ARM research The...

  13. ARM - PI Product - AERIoe Thermodynamic Profile and Cloud Retrieval...

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

    you Send us a note below or call us at 1-888-ARM-DATA. Send PI Product : AERIoe Thermodynamic Profile and Cloud Retrieval for SGP CF during LABLE-2013 ARM research The...

  14. Thermodynamic behavior of particular f(R,T)-gravity models

    SciTech Connect (OSTI)

    Sharif, M. Zubair, M.

    2013-08-15

    We investigate the thermodynamics at the apparent horizon of the FRW universe in f(R, T) theory in the nonequilibrium description. The laws of thermodynamics are discussed for two particular models of the f(R, T) theory. The first law of thermodynamics is expressed in the form of the Clausius relation T{sub h} dS-circumflex{sub h} = {delta} Q , where {delta}Q is the energy flux across the horizon and dS-circumflex is the entropy production term. Furthermore, the conditions for the generalized second law of thermodynamics to be preserved are established with the constraints of positive temperature and attractive gravity. We illustrate our results for some concrete models in this theory.

  15. Relevance of the second law of thermodynamics to energy conservation

    SciTech Connect (OSTI)

    Not Available

    1980-01-01

    An analysis is presented of the potential relevance of the use of analytical tools based on the Second Law of thermodynamics to existing federal programs for energy conservation in the industrial, transportation, buildings, and utility sectors in the US. (LCL)

  16. Thermodynamic Complexity of Carbon Capture in Alkylamine-Functionalize...

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

    Thermodynamic Complexity of Carbon Capture in Alkylamine-Functionalized Metal-Organic Frameworks Previous Next List D. Wu, T. M. McDonald, Z. Quan, S. V. Ushakov, P. Zhang, J. R....

  17. Quadractic Model of Thermodynamic States in SDF Explosions

    SciTech Connect (OSTI)

    Kuhl, A L; Khasainov, B

    2007-05-04

    We study the thermodynamic states encountered during Shock-Dispersed-Fuel (SDF) explosions. Such explosions contain up to six components: three fuels (PETN, TNT and Aluminum) and their products corresponding to stoichiometric combustion with air. We establish the loci in thermodynamic state space that correctly describes the behavior of the components. Results are fit with quadratic functions that serve as fast equations of state suitable for 3D numerical simulations of SDF explosions.

  18. Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants -

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

    2013 Peer Review | Department of Energy Refrigerants - 2013 Peer Review Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants - 2013 Peer Review Emerging Technologies Project for the 2013 Building Technologies Office's Program Peer Review PDF icon emrgtech13_mclinden_040213.pdf More Documents & Publications Credit: National Institute of Standards Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants Research & Development Roadmap: Next-Generation Low

  19. Theoretical Predictions of the thermodynamic Properties of Solid Sorbents

    Office of Scientific and Technical Information (OSTI)

    Capture CO2 Applications (Conference) | SciTech Connect Conference: Theoretical Predictions of the thermodynamic Properties of Solid Sorbents Capture CO2 Applications Citation Details In-Document Search Title: Theoretical Predictions of the thermodynamic Properties of Solid Sorbents Capture CO2 Applications We are establishing a theoretical procedure to identify most potential candidates of CO{sub 2} solid sorbents from a large solid material databank to meet the DOE programmatic goal for

  20. Theoretical calculating the thermodynamic properties of solid sorbents for

    Office of Scientific and Technical Information (OSTI)

    CO{sub 2} capture applications (Technical Report) | SciTech Connect Technical Report: Theoretical calculating the thermodynamic properties of solid sorbents for CO{sub 2} capture applications Citation Details In-Document Search Title: Theoretical calculating the thermodynamic properties of solid sorbents for CO{sub 2} capture applications Since current technologies for capturing CO{sub 2} to fight global climate change are still too energy intensive, there is a critical need for development

  1. Thermodynamic stability of actinide pyrochlore minerals in deep geologic

    Office of Scientific and Technical Information (OSTI)

    repository environments (Conference) | SciTech Connect Thermodynamic stability of actinide pyrochlore minerals in deep geologic repository environments Citation Details In-Document Search Title: Thermodynamic stability of actinide pyrochlore minerals in deep geologic repository environments Crystalline phases of pyrochlore (e.g., CaPuTi{sub 2}O{sub 7}, CaUTi{sub 2}O{sub 7}) have been proposed as a durable ceramic waste form for disposal of high level radioactive wastes including surplus

  2. Thermodynamics of Flow Battery Electrode Reactions. (Conference) | SciTech

    Office of Scientific and Technical Information (OSTI)

    Connect Thermodynamics of Flow Battery Electrode Reactions. Citation Details In-Document Search Title: Thermodynamics of Flow Battery Electrode Reactions. Authors: Hudak, Nicholas Publication Date: 2012-05-01 OSTI Identifier: 1067657 Report Number(s): SAND2012-4158C DOE Contract Number: AC04-94AL85000 Resource Type: Conference Resource Relation: Conference: Proposed for presentation at the International Flow Battery Forum held June 25-28, 2012 in Munich, GERMANY

  3. Thermodynamics of rotating black branes in (n+1)-dimensional Einstein-Born-Infeld gravity

    SciTech Connect (OSTI)

    Dehghani, M. H.; Sedehi, H. R. Rastegar

    2006-12-15

    We construct a new class of charged rotating solutions of (n+1)-dimensional Einstein-Born-Infeld gravity with cylindrical or toroidal horizons in the presence of cosmological constant and investigate their properties. These solutions are asymptotically (anti)-de Sitter and reduce to the solutions of Einstein-Maxwell gravity as the Born-Infeld parameters goes to infinity. We find that these solutions can represent black branes, with inner and outer event horizons, an extreme black brane or a naked singularity provided the parameters of the solutions are chosen suitably. We compute temperature, mass, angular momentum, entropy, charge and electric potential of the black brane solutions. We obtain a Smarr-type formula and show that these quantities satisfy the first law of thermodynamics. We also perform a stability analysis by computing the heat capacity and the determinant of Hessian matrix of mass of the system with infinite boundary with respect to its thermodynamic variables in both the canonical and the grand-canonical ensembles, and show that the system is thermally stable in the whole phase space. Also, we find that there exists an unstable phase when the finite size effect is taken into account.

  4. Thermodynamics of rotating charged black branes in third order lovelock gravity and the counterterm method

    SciTech Connect (OSTI)

    Dehghani, M.H.; Mann, R.B.

    2006-05-15

    We generalize the quasilocal definition of the stress-energy tensor of Einstein gravity to the case of third order Lovelock gravity, by introducing the surface terms that make the action well-defined. We also introduce the boundary counterterm that removes the divergences of the action and the conserved quantities of the solutions of third order Lovelock gravity with zero curvature boundary at constant t and r. Then, we compute the charged rotating solutions of this theory in n+1 dimensions with a complete set of allowed rotation parameters. These charged rotating solutions present black hole solutions with two inner and outer event horizons, extreme black holes or naked singularities provided the parameters of the solutions are suitably chosen. We compute temperature, entropy, charge, electric potential, mass and angular momenta of the black hole solutions, and find that these quantities satisfy the first law of thermodynamics. We find a Smarr-type formula and perform a stability analysis by computing the heat capacity and the determinant of Hessian matrix of mass with respect to its thermodynamic variables in both the canonical and the grand-canonical ensembles, and show that the system is thermally stable. This is commensurate with the fact that there is no Hawking-Page phase transition for black objects with zero curvature horizon.

  5. THERMODYNAMICS OF THE COMA CLUSTER OUTSKIRTS

    SciTech Connect (OSTI)

    Simionescu, A.; Werner, N.; Urban, O.; Allen, S. W.; Fabian, A. C.; Sanders, J. S.; Walker, S. A.; Mantz, A.; Matsushita, K.; Sasaki, T.; Sato, T.; Nulsen, P. E. J.; Takei, Y.

    2013-09-20

    We present results from a large mosaic of Suzaku observations of the Coma Cluster, the nearest and X-ray brightest hot ({approx}8 keV), dynamically active, non-cool core system, focusing on the thermodynamic properties of the intracluster medium on large scales. For azimuths not aligned with an infalling subcluster toward the southwest, our measured temperature and X-ray brightness profiles exhibit broadly consistent radial trends, with the temperature decreasing from about 8.5 keV at the cluster center to about 2 keV at a radius of 2 Mpc, which is the edge of our detection limit. The southwest merger significantly boosts the surface brightness, allowing us to detect X-ray emission out to {approx}2.2 Mpc along this direction. Apart from the southwestern infalling subcluster, the surface brightness profiles show multiple edges around radii of 30-40 arcmin. The azimuthally averaged temperature profile, as well as the deprojected density and pressure profiles, all show a sharp drop consistent with an outwardly-propagating shock front located at 40 arcmin, corresponding to the outermost edge of the giant radio halo observed at 352 MHz with the Westerbork Synthesis Radio Telescope. The shock front may be powering this radio emission. A clear entropy excess inside of r{sub 500} reflects the violent merging events linked with these morphological features. Beyond r{sub 500}, the entropy profiles of the Coma Cluster along the relatively relaxed directions are consistent with the power-law behavior expected from simple models of gravitational large-scale structure formation. The pressure is also in agreement at these radii with the expected values measured from Sunyaev-Zel'dovich data from the Planck satellite. However, due to the large uncertainties associated with the Coma Cluster measurements, we cannot yet exclude an entropy flattening in this system consistent with that seen in more relaxed cool core clusters.

  6. Storage Ring Parameters

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

    Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible) Beam current (all operation is in top-off with ΔI/I ≤ 0.3%) 500 mA in multibunch mode 2 x 17.5 mA in two-bunch mode Filling pattern (multibunch mode) 256-320 bunches; possibility of one or two 5- to 6-mA "camshaft" bunches in filling gaps Bunch spacing: multibunch mode 2 ns Bunch spacing: two-bunch mode 328

  7. Storage Ring Parameters

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

    Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible) Beam current (all operation is in top-off with ΔI/I ≤ 0.3%) 500 mA in multibunch mode 2 x 17.5 mA in two-bunch mode Filling pattern (multibunch mode) 256-320 bunches; possibility of one or two 5- to 6-mA "camshaft" bunches in filling gaps Bunch spacing: multibunch mode 2 ns Bunch spacing: two-bunch mode 328

  8. Storage Ring Parameters

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

    Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible) Beam current (all operation is in top-off with ΔI/I ≤ 0.3%) 500 mA in multibunch mode 2 x 17.5 mA in two-bunch mode Filling pattern (multibunch mode) 256-320 bunches; possibility of one or two 5- to 6-mA "camshaft" bunches in filling gaps Bunch spacing: multibunch mode 2 ns Bunch spacing: two-bunch mode 328

  9. Storage Ring Parameters

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

    Storage Ring Parameters Print General Parameters Parameter Value Beam particle electron Beam energy 1.9 GeV (1.0-1.9 GeV possible) Injection energy 1.9 GeV (1.0-1.9 GeV possible) Beam current (all operation is in top-off with ΔI/I ≤ 0.3%) 500 mA in multibunch mode 2 x 17.5 mA in two-bunch mode Filling pattern (multibunch mode) 256-320 bunches; possibility of one or two 5- to 6-mA "camshaft" bunches in filling gaps Bunch spacing: multibunch mode 2 ns Bunch spacing: two-bunch mode 328

  10. Photon Source Parameters

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

    Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They can be used in a variety

  11. Photon Source Parameters

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

    Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They can be used in a variety

  12. Photon Source Parameters

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

    Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They can be used in a variety

  13. Photon Source Parameters

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

    Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They can be used in a variety

  14. Photon Source Parameters

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

    Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They can be used in a variety

  15. Photon Source Parameters

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

    Photon Source Parameters Print Summary Graph of Brightness Curves for All Insertion Devices Insertion Device and Bend Magnet Parameters Bend Magnet Superbend Magnet U30 Undulator U50 Undulator U80 Undulator U100 Undulator W114 Wiggler The ALS has six elliptically polarizing undulators, two in straight 4, two in straight 11, and one each in straights 6 and 7. All are arranged with chicanes so that two such devices can be installed to feed two independent beamlines. They can be used in a variety

  16. Emergency Management Fundamentals and the Operational Emergency Base Program

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2007-07-11

    The Guide provides information about the emergency management fundamentals imbedded in the requirements of DOE O 151.1C, as well as acceptable methods of meeting the requirements for the Operational Emergency Base Program, which ensures that all DOE facilities have effective capabilities for all emergency response. Supersedes DOE G 151.1-1, Volume 1.

  17. Fundamental Electroweak Studies using Trapped Ions & Atoms

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

    collaboration performs fundamental electroweak studies on trapped ions & atoms. We use neutral atom and ion trapping techniques at radioactive ion beam facilities here and elsewhere to provide near-ideal sources of β-decaying nuclei. Our goal is to measure - very precisely - properties of the charged electroweak interaction and search for new particles and forces. Last modified: Oct 03, 2011

  18. Thermodynamic model for calorimetric and phase coexistence properties of coal derived fluids. Final technical report

    SciTech Connect (OSTI)

    Kabadi, V.N.

    1992-10-01

    The work on this project was initiated on September 1, 1989. The project consisted of three different tasks. 1. A thermodynamic model to predict VLE and calorimetric properties of coal liquids. 2. VLE measurements at high temperature and high pressure for coal model compounds and 3. Chromatographic characterization of coal liquids for distribution of heteroatoms. The thermodynamic model developed is an extension of the previous model developed for VLE of coal derived fluids (DOE Grant no. FG22-86PC90541). The model uses the modified UNIFAC correlation for the liquid phase. Some unavailable UNIFAC interactions parameters have been regressed from experimental VLE and excess enthalpy data. The model is successful in predicting binary VLE and excess enthalpy data. Further refinements of the model are suggested. An apparatus for the high pressure high temperature VLE data measurements has been built and tested. Tetralin-Quinoline is the first binary system selected for data measurements. The equipment was tested by measuring 325{degree}C isotherm for this system and comparing it with literature data. Additional isotherms at 350{degree}C and 370{degree}C have been measured. The framework for a characterization procedure for coal derived liquids has been developed. A coal liquid is defined by a true molecular weight distribution and distribution of heteroatoms as a function of molecular weights. Size exclusions liquid chromatography, elemental analysis and FTIR spectroscopy methods are used to obtain the molecular weight and hetroatom distributions. Further work in this area should include refinements of the characterization procedure, high temperature high pressure VLE data measurements for selective model compound binary systems, and improvement of the thermodynamic model using the new measured data and consistent with the developments in the characterization procedure.

  19. DOE-HDBK-1016/2-93; DOE Fundamentals Handbook Engineering Symbology...

    Energy Savers [EERE]

    62-93 JANUARY 1993 DOE FUNDAMENTALS HANDBOOK ENGINEERING SYMBOLOGY, PRINTS, AND DRAWINGS ... and technical staff with the necessary fundamentals training to ensure a basic ...

  20. DOE-HDBK-1010-92; Doe Fundamentals Handbook Classical Physics

    Energy Savers [EERE]

    ten academic subjects, which include Mathematics; Classical Physics; Thermodynamics, ... Recall that trigonometry is a branch of mathematics that deals with the relationships ...

  1. Eternal inflation and a thermodynamic treatment of Einstein's equations

    SciTech Connect (OSTI)

    Ghersi, José Tomás Gálvez; Geshnizjani, Ghazal; Shandera, Sarah; Piazza, Federico E-mail: ggeshnizjani@perimeterinstitute.ca E-mail: sshandera@perimeterinstitute.ca

    2011-06-01

    In pursuing the intriguing resemblance of the Einstein equations to thermodynamic equations, most sharply seen in systems possessing horizons, we suggest that eternal inflation of the stochastic type may be a fruitful phenomenon to explore. We develop a thermodynamic first law for quasi-de Sitter space, valid on the horizon of a single observer's Hubble patch and explore consistancy with previous proposals for horizons of various types in dynamic and static situations. We use this framework to demonstrate that for the local observer fluctuations of the type necessary for stochastic eternal inflation fall within the regime where the thermodynamic approach is believed to apply. This scenario is interesting because of suggestive parallels with black hole evaporation.

  2. Investigation of fundamental limits to beam brightness available from photoinjectors

    SciTech Connect (OSTI)

    Bazarov, Ivan

    2015-07-09

    The goal of this project was investigation of fundamental limits to beam brightness available from photoinjectors. This basic research in accelerator physics spanned over 5 years aiming to extend the fundamental understanding of high average current, low emittance sources of relativistic electrons based on photoemission guns, a necessary prerequisite for a new generation of coherent X-ray synchrotron radiation facilities based on continuous duty superconducting linacs. The program focused on two areas critical to making advances in the electron source performance: 1) the physics of photocathodes for the production of low emittance electrons and 2) control of space charge forces in the immediate vicinity to the cathode via 3D laser pulse shaping.

  3. Uncovering Fundamental Ash-Formation Mechanisms and Potential...

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

    Key Parameters Affecting DPF Performance Degradation and Impact on Lifetime Fuel Economy Non-Destructive X-ray Measurement of Soot, Ash, Washcoat and Regeneration Damage for DPFs

  4. Discovery of the Fundamental Mechanism of Action of Resveratrol | Stanford

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

    Synchrotron Radiation Lightsource Discovery of the Fundamental Mechanism of Action of Resveratrol Thursday, May 28, 2015 Resveratrol is reported to extend lifespan and provide cardio-neuro-protective, anti-diabetic, and anti-cancer effects by initiating a protective stress response. Resveratrol is produced in grapes, cacao beans (dark chocolates), peanuts (peanut butter), Japanese knotweed, blueberries and some other plants, in response to environmental stress conditions including infection,

  5. Fundamental Symmetries of the Early Universe and the Precision Frontier

    SciTech Connect (OSTI)

    Ramsey-Musolf, Michael J. [Department of Physics, University of Wisconsin-Madison, Madison, WI 53706 (United States) and Kellogg Radiation Laboratory, California Institute of Technology, Pasadena, CA 91125 (United States)

    2009-12-17

    The search for the next Standard Model of fundamental interactions is being carried out at two frontiers: the high energy frontier involving the Tevatron and Large Hadron Collider, and the high precision frontier where the focus is largely on low energy experiments. I discuss the unique and powerful window on new physics provided by the precision frontier and its complementarity to the information we hope to gain from present and future colliders.

  6. Fundamental study of the relationship of austenite-ferrite transformation

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

    details to austenite retention in carbon steels | Department of Energy 2011 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon lm017_santella_2011_o.pdf More Documents & Publications Fundamental study of the relationship of austenite-ferrite transformation details to austenite retention in carbon steels FSW & USW Solid State Joining of Magnesium to Steel Characterization of Thermo-Mechanical Behaviors of Advanced

  7. DOE Fundamental and Exploratory Research Program in Photovoltaics: Preprint

    SciTech Connect (OSTI)

    Matson, R.; McConnell, R.; Eddy, F. P.

    2001-10-01

    Presented at the 2001 NCPV Program Review Meeting: Overview of the Fundamental and Exploratory Research project with the DOE Basic Sciences program and the National Center for Photovoltaics. This paper presents an overview of the Fundamental and Exploratory Research project within the U.S. Department of Energy's National Center for Photovoltaics (NCPV). The idea behind the project is to identify, support, evaluate and coordinate an optimal spectrum of complementary projects that either contribute to the fundamental understanding of existing PV technologies or to explore the less conventional, or far out, technological possibilities. Two other programs, one for close collaborative university/industry partnerships in crystalline silicon and an educational/research program involving undergraduates at eight historically black colleges and universities, are also managed under this same task. In sum, this effort represents directed high-risk, long-term basic research targeting possibilities for optimal configurations of low cost, high efficiency, and reliability in PV related devices whatever form they may ultimately take.

  8. Erosion control for the Fundamental values in NEPA

    SciTech Connect (OSTI)

    McMillen, M.C.; Hinds, W.T.

    1997-08-01

    A commitment to exploring alternatives to major Federal actions, pursuing and facilitating public involvement, and identifying measures to mitigate the adverse effects of actions selected for implementation are important values of the National Environmental Policy Act (NEPA) process. While other major environmental legislation may commit an agency to different aspects of environmental review and protection, no other Federal statute combines the unique values that NEPA does. Since its enactment over 26 years ago, NEPA has faced numerous challenges to its fundamental intent and values. Recently, processes deemed to be, or assumed to be, functionally equivalent have attempted to subsume important NEPA values while allowing major Federal actions to proceed without NEPA`s environmental review. This paper examines the concept and origin of the term NEPA values, and the effects of judicial review and actions such as DOE`s NEPA/CERCLA integration agreement, have had on maintaining fundamental NEPA values in the Federal decision making process. In addition, based on concerns that are building momentum in the US Congress, a brief discussion will be included exploring what may occur in the future to prevent further erosion of fundamental NEPA values.

  9. Nanoscale Molecules Under Thermodynamic Control:" Digestive Ripening" or " Nanomachining"

    SciTech Connect (OSTI)

    Klabunde, Kenneth J.

    2015-06-04

    Overall Research Goals and Specific Objectives: Nanoscale materials are becoming ubiquitous in science and engineering, and are found widely in nature. However, their formation processes and uniquely high chemical reactivities are not understood well, indeed are often mysterious. Over recent years, a number of research teams have described nanoparticle synthesis, and aging, thermal treatment, or etching times have been mentioned. We have used the terms “digestive ripening” and “nanomachining” and have suggested that thermodynamics plays an important part in the size adjustment to monodisperse arrays being formed. Since there is scant theoretical understanding of digestive ripening, the overall goal in our research is to learn what experimental parameters (ligand used, temperature, solvent, time) are most important, how to control nanoparticle size and shape after initial crude nanoparticles have been synthesized, and gain better understanding of the chemical mechanism details. Specific objectives for the past twentynine months since the grant began have been to (1) Secure and train personnel;as of 2011, a postdoc Deepa Jose, female from the Indian Institute of Science in Bangalore, India; Yijun Sun, a second year graduate student, female from China; and Jessica Changstrom, female from the USA, GK12 fellow (program for enhancing teaching ability) are actively carrying out research. (2) Find out what happens to sulfur bound hydrogen of thiol when it interacts with gold nanoparticles. Our findings are discussed in detail later. (3) Determine the effect of particle size, shape, and temperature on dodecyl thiol assited digestive ripening of gold nanoparticles. See our discussions later. (4) To understand in detail the ligand interaction in molecular clusters and nanoparticles (5) Determine the effect of chain length of amines on Au nanoparticle size under digestive ripening conditions (carbon chain length varied from 4-18). (6) Determine the catalytic activity of gold superlattices obtained by digestive ripening for oxidation of CO to CO2 at room temperature. (7) Determine the photocatalytic activity of metal nanoparticles like Au, Ag,Cu, and Pd supported on TiO2 toward photocatalytic hydrogen production.

  10. Parameter 4 | Open Energy Information

    Open Energy Info (EERE)

    Parameter 4 Jump to: navigation, search Name: parameter 4 Place: Dortmund, North Rhine-Westphalia, Germany Zip: 44328 Sector: Buildings Product: Start-up consultants with a focus...

  11. Molecular Thermodynamics for Swelling of a Mesoscopic Ionomer Gelin 1:1 Salt Solutions

    SciTech Connect (OSTI)

    Victorov, Alexey; Radke, Clayton; Prausnitz,John

    2005-06-15

    For a microphase-separated diblock copolymer ionic gel swollen in salt solution, a molecular-thermodynamic model is based on the self-consistent field theory in the limit of strongly segregated copolymer subchains. The geometry of microdomains is described using the Milner generic wedge construction neglecting the packing frustration. Thermodynamic functions are expressed analytically for gels of lamellar, bicontinuous, cylindrical and spherical morphologies. Molecules are characterized by chain composition, length, rigidity, degree of ionization, and by effective polymer-polymer and polymer-solvent interaction parameters. The model predicts equilibrium solvent uptakes and the equilibrium microdomain spacing for gels swollen in salt solutions. Results are given for details of the gel structure: distribution of mobile ions and polymer segments, and the electric potential across microdomains. Apart from effects obtained by coupling classical Flory-Rehner theory with Donnan equilibria, viz., increased swelling with polyelectrolyte charge and shrinking of gel upon addition of salt, the model predicts the effects of microphase morphology on swelling.

  12. ?CDM model in f(T) gravity: reconstruction, thermodynamics and stability

    SciTech Connect (OSTI)

    Salako, I.G.; Kpadonou, A.V.; Houndjo, M.J.S.; Tossa, J.; Rodrigues, M.E. E-mail: esialg@gmail.com E-mail: sthoundjo@yahoo.fr

    2013-11-01

    We investigate some cosmological features of the ?CDM model in the framework of the generalized teleparallel theory of gravity f(T) where T denotes the torsion scalar. Its reconstruction is performed giving rise to an integration constant Q and other input parameters according to which we point out more analysis. Thereby, we show that for some values of this constant, the first and second laws of thermodynamics can be realized in the equilibrium description, for the universe with the temperature inside the horizon equal to that at the apparent horizon. Moreover, still within these suitable values of the constant, we show that the model may be stable using the de Sitter and Power-Law cosmological solutions.

  13. Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining

    SciTech Connect (OSTI)

    Leonard, T.; Lander, B.; Seifert, U.; Speck, T.

    2013-11-28

    We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example, simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski relation connecting work with the change of free energy holds if the time evolution of the density follows the Kawasaki-Dean equation. Specifically, we study the work distributions for the compression and expansion of a two-dimensional colloidal model suspension implementing a practical coarse-graining scheme of the microscopic particle positions. We demonstrate that even if coarse-grained dynamics and density functional do not match, the fluctuation relations for the work still hold albeit for a different, apparent, change of free energy.

  14. Beta decay of 32Ar for fundamental tests

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

    Beta decay of 32 Ar for fundamental tests Chris Wrede University of Washington Argonne-ATLAS user meeting August 8 th , 2009 Outline * 1999 measurement of positron-neutrino correlation in 32 Ar(e + nu e ): ISOL facility (CERN-ISOLDE) * 2008 measurement the ft value for superallowed 32 Ar(e + nu e ) decay to test isospin symmetry breaking corrections: fragmentation facility (MSU-NSCL) * Where does ATLAS fit in to this? A bridge from stability to 32 Ar! Detecting scalar currents in weak decays n e

  15. SECTION I. NUCLEAR STRUCTURE, FUNDAMENTAL INTERACTIONS AND ASTROPHYSICS

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

    NUCLEAR STRUCTURE, FUNDAMENTAL INTERACTIONS AND ASTROPHYSICS Splitting of the GMR and GQR in 154Sm D.H. Youngblood, Y.-W. Lui and H.L. Clark Giant Monopole Strength in 58Ni Y.-W. Lui, H.L. Clark and D.H. Youngblood Folding Model Analysis of the Giant Resonance Region of 116Sn H.L. Clark, Y.-W. Lui and D.H. Youngblood Double Folding Optical Model Potentials for Weakly Bound p-shell Nuclei L. Trache, A. Azhari, H.L. Clark, C.A. Gagliardi, Y.-W. Lui, A.M. Mukhamedzhanov, R.E. Tribble and F.

  16. Fundamental studies and new applications of hybrid lead halide perovskites*

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

    | MIT-Harvard Center for Excitonics Fundamental studies and new applications of hybrid lead halide perovskites* November 10, 2015 at 4:30pm/Duboc Room: 4-331 Riccardo Comin University of Toronto comin-1 In recent years light-harvesting devices based on a new class of organometallic lead iodide perovskites (CH3NH3PbI3) were demonstrated to exhibit power conversion efficiencies beyond 20%, rapidly approaching the performance of commercial silicon-based modules. Besides photovoltaics, important

  17. DOE fundamentals handbook: Engineering symbology, prints, and drawings

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Engineering Symbology, Prints, and Drawings Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and technical staff with the necessary fundamentals training to ensure a basic understanding of engineering prints, their use, and their function. The handbook includes information on engineering fluid drawings and prints; piping and instrument drawings; major symbols and conventions; electronic diagrams and schematics; logic circuits and diagrams; and fabrication, construction, and architectural drawings. This information will provide personnel with a foundation for reading, interpreting, and using the engineering prints and drawings that are associated with various DOE nuclear facility operations and maintenance.

  18. DOE fundamentals handbook: Engineering symbology, prints, and drawings. Volume 2

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Engineering Symbology, Prints, and Drawings Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and technical staff with the necessary fundamentals training to ensure a basic understanding of engineering prints, their use, and their function. The handbook includes information on engineering fluid drawings and prints; piping and instrument drawings; major symbols and conventions; electronic diagrams and schematics; logic circuits and diagrams; and fabrication, construction, and architectural drawings. This information will provide personnel with a foundation for reading, interpreting, and using the engineering prints and drawings that are associated with various DOE nuclear facility operations and maintenance.

  19. DOE fundamentals handbook: Engineering symbology, prints, and drawings. Volume 1

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Engineering Symbology, Prints, and Drawings Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and technical staff with the necessary fundamentals training to ensure a basic understanding of engineering prints, their use, and their function. The handbook includes information on engineering fluid drawings and prints; piping and instrument drawings; major symbols and conventions; electronic diagrams and schematics; logic circuits and diagrams; and fabrication, construction, and architectural drawings. This information will provide personnel with a foundation for reading, interpreting, and using the engineering prints and drawings that are associated with various DOE nuclear facility operations and maintenance.

  20. WATEQ3 geochemical model: thermodynamic data for several additional solids

    SciTech Connect (OSTI)

    Krupka, K.M.; Jenne, E.A.

    1982-09-01

    Geochemical models such as WATEQ3 can be used to model the concentrations of water-soluble pollutants that may result from the disposal of nuclear waste and retorted oil shale. However, for a model to competently deal with these water-soluble pollutants, an adequate thermodynamic data base must be provided that includes elements identified as important in modeling these pollutants. To this end, several minerals and related solid phases were identified that were absent from the thermodynamic data base of WATEQ3. In this study, the thermodynamic data for the identified solids were compiled and selected from several published tabulations of thermodynamic data. For these solids, an accepted Gibbs free energy of formation, ..delta..G/sup 0//sub f,298/, was selected for each solid phase based on the recentness of the tabulated data and on considerations of internal consistency with respect to both the published tabulations and the existing data in WATEQ3. For those solids not included in these published tabulations, Gibbs free energies of formation were calculated from published solubility data (e.g., lepidocrocite), or were estimated (e.g., nontronite) using a free-energy summation method described by Mattigod and Sposito (1978). The accepted or estimated free energies were then combined with internally consistent, ancillary thermodynamic data to calculate equilibrium constants for the hydrolysis reactions of these minerals and related solid phases. Including these values in the WATEQ3 data base increased the competency of this geochemical model in applications associated with the disposal of nuclear waste and retorted oil shale. Additional minerals and related solid phases that need to be added to the solubility submodel will be identified as modeling applications continue in these two programs.

  1. Thermodynamically Tuned Nanophase Materials for reversible Hydrogen storage

    SciTech Connect (OSTI)

    Ping Liu; John J. Vajo

    2010-02-28

    This program was devoted to significantly extending the limits of hydrogen storage technology for practical transportation applications. To meet the hydrogen capacity goals set forth by the DOE, solid-state materials consisting of light elements were developed. Many light element compounds are known that have high capacities. However, most of these materials are thermodynamically too stable, and they release and store hydrogen much too slowly for practical use. In this project we developed new light element chemical systems that have high hydrogen capacities while also having suitable thermodynamic properties. In addition, we developed methods for increasing the rates of hydrogen exchange in these new materials. The program has significantly advanced (1) the application of combined hydride systems for tuning thermodynamic properties and (2) the use of nanoengineering for improving hydrogen exchange. For example, we found that our strategy for thermodynamic tuning allows both entropy and enthalpy to be favorably adjusted. In addition, we demonstrated that using porous supports as scaffolds to confine hydride materials to nanoscale dimensions could improve rates of hydrogen exchange by > 50x. Although a hydrogen storage material meeting the requirements for commercial development was not achieved, this program has provided foundation and direction for future efforts. More broadly, nanoconfinment using scaffolds has application in other energy storage technologies including batteries and supercapacitors. The overall goal of this program was to develop a safe and cost-effective nanostructured light-element hydride material that overcomes the thermodynamic and kinetic barriers to hydrogen reaction and diffusion in current materials and thereby achieve > 6 weight percent hydrogen capacity at temperatures and equilibrium pressures consistent with DOE target values.

  2. Parity Doubling and the S Parameter Below the Conformal Window

    SciTech Connect (OSTI)

    Appelquist, T; Babich, R; Brower, R C; Cheng, M; Clark, M A; Cohen, S D; Fleming, G T; Kiskis, J; Lin, M F; Neil, E T; Osborn, J C; Rebbi, C; Schaich, D; Vranas, P M

    2011-10-21

    We describe a lattice simulation of the masses and decay constants of the lowest-lying vector and axial resonances, and the electroweak S parameter, in an SU(3) gauge theory with N{sub f} = 2 and 6 fermions in the fundamental representation. The spectrum becomes more parity doubled and the S parameter per electroweak doublet decreases when N{sub f} is increased from 2 to 6, motivating study of these trends as N{sub f} is increased further, toward the critical value for transition from confinement to infrared conformality.

  3. Fundamental damper power calculation of the 56MHz SRF cavity for RHIC

    SciTech Connect (OSTI)

    Wu, Q.; Bellavia, S.; Ben-Zvi, I.; Grau, M.; Miglionico, G.; Pai, C.

    2011-03-28

    At each injection period during RHIC's operation, the beam's frequency sweeps across a wide range, and some of its harmonics will cross the frequency of the 56MHz SRF cavity. To avoid excitation of the cavity at these times, we designed a fundamental damper for the quarter-wave resonator to damp the cavity heavily. The power extracted by the fundamental damper should correspond to the power handling ability of the system at all stages. In this paper, we discuss the power output from the fundamental damper when it is fully extracted, inserted, and any intermediate point. A Fundamental Damper (FD) will greatly reduce the cavity's Q factor to {approx}300 during the acceleration phase of the beam. However, when the beam is at store and the FD is removed, the cavity is excited by both the yellow and the blue beams at 2 x 0.3A to attain the required 2MV voltage across its gap. The cavity then is operated to increase the luminosity of the RHIC experiments. Table 1 lists the parameters of the FD. Figure 1 shows the configuration of the FD fully inserted into the 56MHz SRF cavity; this complete insertion is defined as the start location (0cm) of FD simulation, an assumption we make throughout this paper. The power consumed by the cavity while maintaining the beam's energy and its orbit is compensated by the 28MHz accelerating cavities in the storage ring. The power dissipation of the external load is dynamic with respect to the position of the FD during its extraction. As a function of the external Q and the EM field in the cavity, the power should peak with the FD at a certain vertical location. Our calculation of the power extracted is detailed in the following sections. Figure 2 plots the frequency change in the cavity, and the external Q against the changes in position of the FD. The location of the FD is selected carefully such that the frequency will approach the designed working point from the lower side only. The loaded Q of the cavity is 223 when the FD is fully inserted. The simulation was carried out with Microwave Studio 2010.

  4. Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants

    SciTech Connect (OSTI)

    Smith, R.; Chung, P.S.; Steckel, J; Jhon, M.S.; Biegler, L.T.

    2011-01-01

    The head disk interface in a hard disk drive can be considered to be one of the hierarchical multiscale systems, which require the hybridization of multiscale modeling methods with coarse-graining procedure. However, the fundamental force field parameters are required to enable the coarse-graining procedure from atomistic/molecular scale to mesoscale models. In this paper, we investigate beyond molecular level and perform ab initio calculations to obtain the force field parameters. Intramolecular force field parameters for Zdol and Ztetraol were evaluated with truncated PFPE molecules to allow for feasible quantum calculations while still maintaining the characteristic chemical structure of the end groups. Using the harmonic approximation to the bond and angle potentials, the parameters were derived from the Hessian matrix, and the dihedral force constants are fit to the torsional energy profiles generated by a series of constrained molecular geometry optimization.

  5. Force Field Parameter Estimation of Functional Perfluoropolyether Lubricants

    SciTech Connect (OSTI)

    Smith, R.; Chung, P.S.; Steckel, J; Jhon, M.S.; Biegler, L.T.

    2011-01-01

    The head disk interface in hard disk drive can be considered one of the hierarchical multiscale systems, which require the hybridization of multiscale modeling methods with coarse-graining procedure. However, the fundamental force field parameters are required to enable the coarse-graining procedure from atomistic/molecular scale to mesoscale models .In this paper, we investigate beyond molecular level and perform ab-initio calculations to obtain the force field parameters. Intramolecular force field parameters for the Zdol and Ztetraol were evaluated with truncated PFPE molecules to allow for feasible quantum calculations while still maintaining the characteristic chemical structure of the end groups. Using the harmonic approximation to the bond and angle potentials, the parameters were derived from the Hessian matrix, and the dihedral force constants are fit to the torsional energy profiles generated by a series of constrained molecular geometry optimization.

  6. Nodal gap structure and order parameter symmetry of the unconventional superconductor UPt₃

    SciTech Connect (OSTI)

    Gannon, W. J.; Halperin, W. P.; Rastovski, C.; Schlesinger, K. J.; Hlevyack, J.; Eskildsen, M. R.; Vorontsov, A. B.; Gavilano, J.; Gasser, U.; Nagy, G.

    2015-02-01

    Spanning a broad range of physical systems, complex symmetry breaking is widely recognized as a hallmark of competing interactions. This is exemplified in superfluid ³He which has multiple thermodynamic phases with spin and orbital quantum numbers S = 1 and L = 1, that emerge on cooling from a nearly ferromagnetic Fermi liquid. The heavy fermion compound UPt₃ exhibits similar behavior clearly manifest in its multiple superconducting phases. However, consensus as to its order parameter symmetry has remained elusive. Our small angle neutron scattering measurements indicate a linear temperature dependence of the London penetration depth characteristic of nodal structure of the order parameter. Our theoretical analysis is consistent with assignment of its symmetry to an L = 3 odd parity state for which one of the three thermodynamic phases in non-zero magnetic field is chiral.

  7. Nodal gap structure and order parameter symmetry of the unconventional superconductor UPt₃

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

    Gannon, W. J.; Halperin, W. P.; Rastovski, C.; Schlesinger, K. J.; Hlevyack, J.; Eskildsen, M. R.; Vorontsov, A. B.; Gavilano, J.; Gasser, U.; Nagy, G.

    2015-02-01

    Spanning a broad range of physical systems, complex symmetry breaking is widely recognized as a hallmark of competing interactions. This is exemplified in superfluid ³He which has multiple thermodynamic phases with spin and orbital quantum numbers S = 1 and L = 1, that emerge on cooling from a nearly ferromagnetic Fermi liquid. The heavy fermion compound UPt₃ exhibits similar behavior clearly manifest in its multiple superconducting phases. However, consensus as to its order parameter symmetry has remained elusive. Our small angle neutron scattering measurements indicate a linear temperature dependence of the London penetration depth characteristic of nodal structure ofmore » the order parameter. Our theoretical analysis is consistent with assignment of its symmetry to an L = 3 odd parity state for which one of the three thermodynamic phases in non-zero magnetic field is chiral.« less

  8. Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer

    SciTech Connect (OSTI)

    Blake, Thomas A.; Sharpe, Steven W.; Xantheas, Sotiris S.

    2000-07-08

    The rotationally resolved spectrum of a fundamental band of hydrogen fluoride tetramer has been recorded using a pulsed slit-jet, diode laser spectrometer. The band has a parallel rotational structure and is assigned as the H-F out-of-plane libration fundamental with A{sub u} symmetry. Ninety-five ground state combination differences were fit to a symmetric top Hamiltonian to give the following ground state rotational constants: B{sup ''}=0.132 081(7) cm{sup -1}, D{sub J}{sup ''}=7.1(7)x10{sup -7} cm{sup -1}, D{sub JK}{sup ''}=-9(2)x10{sup -7} cm{sup -1}, H{sub JJJ}{sup ''}=6(2)x10{sup -10} cm{sup -1}, H{sub JJK}{sup ''}=9(7)x10{sup -10} cm{sup -1}, H{sub JKK}{sup ''}=-1.3(8)x10{sup -10} cm{sup -1}. A total of 190 transitions were fit to determine the upper state spectroscopic constants: v{sub 4}=714.7849(1) cm{sup -1}, B{sup '}=0.129 634(5) cm{sup -1}, {delta}(C-B)=0.001 344 cm{sup -1}, D{sub J}{sup '}=6.4(5)x10{sup -7} cm{sup -1}, D{sub JK}{sup '}=-4.5(6)x10{sup -7} cm{sup -1}, {delta}D{sub K}=2.92(8)x10{sup -6} cm{sup -1}, H{sub JJJ}{sup '}=3(1)x10{sup -10} cm{sup -1}, H{sub JKK}{sup '}=-1.55(6)x10{sup -8} cm{sup -1}; {delta}H{sub KKK}=-4.65(6)x10{sup -8} cm{sup -1}. Furthermore, a perpendicular band centered at 752.7 cm{sup -1} was observed. The band has a rotational line spacing that gives an approximate B{sup ''} value of 0.132 cm{sup -1}; it has been assigned as the E{sub u} symmetry, H-F in-plane libration fundamental of the HF tetramer. Finally, a parallel band was observed at 741.0 cm{sup -1} with B{sup ''}=0.076 cm{sup -1} and has been assigned as the A{sup ''} symmetry, H-F out-of-plane libration fundamental of the HF pentamer. Structural parameters and harmonic vibrational frequencies are estimated from first-principles, correlated MP2 and CCSD(T) calculations. These are the largest calculations performed to date for this system with respect to both orbital basis set and level of electron correlation. The CCSD(T) harmonic frequencies are, in particular, the first reported for the tetramer at this level of theory. Based on our results, we suggest ''best estimates'' of R{sub FF}=2.51 Aa, r{sub HF}=0.947 Aa, and {theta}{sub HFF}=9.7 degree sign for the structural parameters and a range for D{sub e} of 27.4 to 28.1 kcal/mol (D{sub 0}=19.7 to 20.4 kcal/mol) for the parameters and for the energy of the tetramer dissociating into four monomers. (c) 2000 American Institute of Physics.

  9. Subsurface Geotechnical Parameters Report

    SciTech Connect (OSTI)

    D. Rigby; M. Mrugala; G. Shideler; T. Davidsavor; J. Leem; D. Buesch; Y. Sun; D. Potyondy; M. Christianson

    2003-12-17

    The Yucca Mountain Project is entering a the license application (LA) stage in its mission to develop the nation's first underground nuclear waste repository. After a number of years of gathering data related to site characterization, including activities ranging from laboratory and site investigations, to numerical modeling of processes associated with conditions to be encountered in the future repository, the Project is realigning its activities towards the License Application preparation. At the current stage, the major efforts are directed at translating the results of scientific investigations into sets of data needed to support the design, and to fulfill the licensing requirements and the repository design activities. This document addresses the program need to address specific technical questions so that an assessment can be made about the suitability and adequacy of data to license and construct a repository at the Yucca Mountain Site. In July 2002, the U.S. Nuclear Regulatory Commission (NRC) published an Integrated Issue Resolution Status Report (NRC 2002). Included in this report were the Repository Design and Thermal-Mechanical Effects (RDTME) Key Technical Issues (KTI). Geotechnical agreements were formulated to resolve a number of KTI subissues, in particular, RDTME KTIs 3.04, 3.05, 3.07, and 3.19 relate to the physical, thermal and mechanical properties of the host rock (NRC 2002, pp. 2.1.1-28, 2.1.7-10 to 2.1.7-21, A-17, A-18, and A-20). The purpose of the Subsurface Geotechnical Parameters Report is to present an accounting of current geotechnical information that will help resolve KTI subissues and some other project needs. The report analyzes and summarizes available qualified geotechnical data. It evaluates the sufficiency and quality of existing data to support engineering design and performance assessment. In addition, the corroborative data obtained from tests performed by a number of research organizations is presented to reinforce conclusions derived from the pool of data gathered within a full QA-controlled domain. An evaluation of the completeness of the current data is provided with respect to the requirements for geotechnical data to support design and performance assessment.

  10. Is there further evidence for spatial variation of fundamental constants?

    SciTech Connect (OSTI)

    Berengut, J. C.; Flambaum, V. V.; King, J. A.; Curran, S. J.; Webb, J. K.

    2011-06-15

    Indications of spatial variation of the fine-structure constant, {alpha}, based on study of quasar absorption systems have recently been reported [J. K. Webb, J. A. King, M. T. Murphy, V. V. Flambaum, R. F. Carswell, and M. B. Bainbridge, arXiv:1008.3907.]. The physics that causes this {alpha}-variation should have other observable manifestations, and this motivates us to look for complementary astrophysical effects. In this paper we propose a method to test whether spatial variation of fundamental constants existed during the epoch of big bang nucleosynthesis and study existing measurements of deuterium abundance for a signal. We also examine existing quasar absorption spectra data that are sensitive to variation of the electron-to-proton mass ratio {mu} and x={alpha}{sup 2{mu}}g{sub p} for spatial variation.

  11. The fundamental downscaling limit of field effect transistors

    SciTech Connect (OSTI)

    Mamaluy, Denis Gao, Xujiao

    2015-05-11

    We predict that within next 15 years a fundamental down-scaling limit for CMOS technology and other Field-Effect Transistors (FETs) will be reached. Specifically, we show that at room temperatures all FETs, irrespective of their channel material, will start experiencing unacceptable level of thermally induced errors around 5-nm gate lengths. These findings were confirmed by performing quantum mechanical transport simulations for a variety of 6-, 5-, and 4-nm gate length Si devices, optimized to satisfy high-performance logic specifications by ITRS. Different channel materials and wafer/channel orientations have also been studied; it is found that altering channel-source-drain materials achieves only insignificant increase in switching energy, which overall cannot sufficiently delay the approaching downscaling limit. Alternative possibilities are discussed to continue the increase of logic element densities for room temperature operation below the said limit.

  12. Fundamental Symmetries of the Early Universe and the Precision Frontier

    SciTech Connect (OSTI)

    Ramsey-Musolf, Michael (University of Wisconsin) [University of Wisconsin

    2011-03-02

    The quest to explain nature's fundamental interactions and how they shaped the evolution of the universe is one of the most compelling in physics. The standard model of particle physics provides a partial explanation, but we know that it must be part of a larger, more complete framework. Experiments hoping to uncover details of the 'new standard model' are being carried out at two frontiers: the high energy frontier and the high precision frontier. In this talk, I discuss the theoretical implications of some of the key up-coming experiments at the precision frontier. I focus in particular on what they may teach us about the origin of matter and the possible existence of new forces that were important at earlier times in the evolution of the cosmos. I will also comment on how they complement experiments at the energy frontier.

  13. Building better microbatteries: from fundamental research to manufacturing

    SciTech Connect (OSTI)

    Xiao, Jie; Deng, Zhiqun; Carlson, Thomas J.; Eppard, Matthew B.

    2014-03-31

    The Endangered Species Act requires actions that improve the passage and survival rates for migrating salmonoids and other fish species that sustain injury and mortality when passing through hydroelectric dams. To develop a low-cost revolutionary acoustic transmitter that may be injected instead of surgically implanted into the fish, one major challenge that needs to be addressed is the micro-battery power source. This work focuses on the design and fabrication of micro-batteries for injectable fish tags. High pulse current and required service life have both been achieved as well as doubling the gravimetric energy density of the battery. The newly designed micro-batteries have intrinsically low impedance, leading to significantly improved electrochemical performances at low temperatures as compared with commercial SR416 batteries. Successful field trial by using the micro-battery powered transmitters injected into fish has been demonstrated, providing an exemplary model of transferring fundamental research into practical devices with controlled qualities.

  14. Communication: Thermodynamic analysis of critical conditions of polymer adsorption

    SciTech Connect (OSTI)

    Cimino, R.; Neimark, A. V.; Rasmussen, C. J.

    2013-11-28

    Polymer adsorption to solid surfaces is a ubiquitous phenomenon, which has attracted long-lasting attention. Dependent on the competition between the polymer-solid adsorption and polymer-solvent solvation interactions, a chain may assume either 3d solvated conformation when adsorption is weak or 2d adsorbed conformation when adsorption is strong. The transition between these conformations occurring upon variation of adsorption strength is quite sharp, and in the limit of “infinite” chain length, can be treated as a critical phenomenon. We suggest a novel thermodynamic definition of the critical conditions of polymer adsorption from the equality of incremental chemical potentials of adsorbed and free chains. We show with the example of freely jointed Lennard-Jones chains tethered to an adsorbing surface that this new definition provides a link between thermodynamic and geometrical features of adsorbed chains and is in line with classical scaling relationships for the fraction of adsorbed monomers, chain radii of gyration, and free energy.

  15. 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

  16. Generic Natural Systems Evaluation - Thermodynamic Database Development and Data Management

    SciTech Connect (OSTI)

    Wolery, T W; Sutton, M

    2011-09-19

    Thermodynamic data are essential for understanding and evaluating geochemical processes, as by speciation-solubility calculations, reaction-path modeling, or reactive transport simulation. These data are required to evaluate both equilibrium states and the kinetic approach to such states (via the affinity term or its equivalent in commonly used rate laws). These types of calculations and the data needed to carry them out are a central feature of geochemistry in many applications, including water-rock interactions in natural systems at low and high temperatures. Such calculations are also made in engineering studies, for example studies of interactions involving man-made materials such as metal alloys and concrete. They are used in a fairly broad spectrum of repository studies where interactions take place among water, rock, and man-made materials (e.g., usage on YMP and WIPP). Waste form degradation, engineered barrier system performance, and near-field and far-field transport typically incorporate some level of thermodynamic modeling, requiring the relevant supporting data. Typical applications of thermodynamic modeling involve calculations of aqueous speciation (which is of great importance in the case of most radionuclides), solubilities of minerals and related solids, solubilities of gases, and stability relations among the various possible phases that might be present in a chemical system at a given temperature and pressure. If a phase can have a variable chemical composition, then a common calculational task is to determine that composition. Thermodynamic modeling also encompasses ion exchange and surface complexation processes. Any and all of these processes may be important in a geochemical process or reactive transport calculation. Such calculations are generally carried out using computer codes. For geochemical modeling calculations, codes such as EQ3/6 and PHREEQC, are commonly used. These codes typically provide 'full service' geochemistry, meaning that they use a large body of thermodynamic data, generally from a supporting database file, to sort out the various important reactions from a wide spectrum of possibilities, given specified inputs. Usually codes of this kind are used to construct models of initial aqueous solutions that represent initial conditions for some process, although sometimes these calculations also represent a desired end point. Such a calculation might be used to determine the major chemical species of a dissolved component, the solubility of a mineral or mineral-like solid, or to quantify deviation from equilibrium in the form of saturation indices. Reactive transport codes such as TOUGHREACT and NUFT generally require the user to determine which chemical species and reactions are important, and to provide the requisite set of information including thermodynamic data in an input file. Usually this information is abstracted from the output of a geochemical modeling code and its supporting thermodynamic data file. The Yucca Mountain Project (YMP) developed two qualified thermodynamic databases to model geochemical processes, including ones involving repository components such as spent fuel. The first of the two (BSC, 2007a) was for systems containing dilute aqueous solutions only, the other (BSC, 2007b) for systems involving concentrated aqueous solutions and incorporating a model for such based on Pitzer's (1991) equations. A 25 C-only database with similarities to the latter was also developed for the Waste Isolation Pilot Plant (WIPP, cf. Xiong, 2005). The NAGRA/PSI database (Hummel et al., 2002) was developed to support repository studies in Europe. The YMP databases are often used in non-repository studies, including studies of geothermal systems (e.g., Wolery and Carroll, 2010) and CO2 sequestration (e.g., Aines et al., 2011).

  17. Thermodynamic properties and diffusion of water + methane binary mixtures

    SciTech Connect (OSTI)

    Shvab, I.; Sadus, Richard J.

    2014-03-14

    Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methane concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions.

  18. 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

  19. Rotating black hole thermodynamics with a particle probe

    SciTech Connect (OSTI)

    Gwak, Bogeun; Lee, Bum-Hoon

    2011-10-15

    The thermodynamics of Myers-Perry black holes in general dimensions are studied using a particle probe. When undergoing particle absorption, the changes of the entropy and irreducible mass are shown to be dependent on the particle radial momentum. The black hole thermodynamic behaviors are dependent on dimensionality for specific rotations. For a 4-dimensional Kerr black hole, its black hole properties are maintained for any particle absorption. 5-dimensional black holes can avoid a naked ring singularity by absorbing a particle in specific momenta ranges. Black holes over 6 dimensions become ultraspinning black holes through a specific form of particle absorption. The microscopical changes are interpreted in limited cases of Myers-Perry black holes using Kerr/CFT correspondence. We systematically describe the black hole properties changed by particle absorption in all dimensions.

  20. Thermodynamic Studies to Support Extraction of Uranium from Seawater

    SciTech Connect (OSTI)

    Rao, Linfeng

    2015-09-01

    This milestone report summarizes the data obtained in FY15 on the major task of quantifying the binding strength of amidoxime-related ligands. Thermodynamic studies of the interaction between U(VI) and amidoxime ligand HLIII were studied to quantify the binding ability of U(VI) with amidoxime-related ligands and help to select grafting/reaction conditions so that higher yield of preferred amidoxime-related ligands is obtained. Besides the thermodynamic task, structural studies on vanadium complexation with amidoxime ligand were conducted to help understand the extremely strong sorption of vanadium on poly(amidoxime) sorbents. Data processing and summarization of the vanadium system are in progress and will be included in the next milestone report.

  1. Hagedorn's temperature from nonextensive thermodynamics for pp collisions

    SciTech Connect (OSTI)

    Marques, L.; Andrade II, E.; Deppman, A.

    2014-11-11

    In this work some aspects of the nonextensive thermodynamics of hadronic matter are investigated. In particular, an extense analysis of the fitting procedure of the nonextensive distributions of transverse momentum of several particles is performed focusing on the correlation between the entropic index and the effective temperature. The linear relation between ? and (q ? 1) is determined and it is shown that the Hagedorn's temperature can be obtained.

  2. Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants |

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

    Department of Energy Refrigerants Thermodynamic Evaluation of Low-Global Warming Potential Refrigerants Credit: National Institute of Standards Credit: National Institute of Standards Lead Performer: National Institute of Standards and Technology - Gaithersburg, MD Partners: -- Catholic University of America - Washington, DC -- George Mason University - Fairfax, VA DOE Funding: $1,750,000 Cost Share: N/A Project Term: 2/1/2011 - 3/31/2015 Project Objective This project evaluates alternative

  3. Thermodynamic database for the Co-Pr system

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

    Zhou, S. H.; Kramer, M. J.; Meng, F. Q.; McCallum, R. W.; Ott, R. T.

    2016-03-01

    In this article, we describe data on (1) compositions for both as-cast and heat treated specimens were summarized in Table 1; (2) the determined enthalpy of mixing of liquid phase is listed in Table 2; (3) thermodynamic database of the Co-Pr system in TDB format for the research articled entitled ''Chemical partitioning for the Co-Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase W.''

  4. Thermodynamic studies of CaLaFe??O??(s)

    SciTech Connect (OSTI)

    Rakshit, S.K.; Parida, S.C.; Lilova, Kristina; Navrotsky, Alexandra

    2013-05-01

    Thermodynamic studies on CaLaFe??O??(s) were carried out using Knudsen effusion mass spectrometry and calorimetry, viz. differential scanning calorimetry and high temperature oxide melt solution calorimetry. Standard molar Gibbs free energy of formation (?{sub f}G?{sub m}), enthalpy of formation and heat capacity (C?{sub ?,m}) of the compound were calculated as a function of temperature for the first time. C?{sub ?,m}(CaLaFe??O??) was determined and used for second law analysis, from which enthalpy and entropy of formation of the compound were calculated and the respective values are: ?{sub f}H?{sub m}(298.15 K)/kJ mol?=-6057(8) and S?{sub m}(298.15 K)/J K? mol?=427(5). ?{sub f}H?{sub m}(298.15 K)/kJ mol?: -6055(6) was also calculated using oxide melt solution calorimetry, which is in close agreement with the second law value. A heat capacity anomaly was also observed at T=684 K. A table of thermodynamic data from 298.15 K to 1000 K for CaLaFe??O??(s) was also constructed to represent an optimized set of data. - graphical abstract: Variation of standard molar heat capacities of CaLaF??O??(s) and MFe??O??(s) (M=Sr, Ba and Pb) as a function of temperature. Highlights: Thermodynamic studies on CaLaFe??O??(s) were performed using KEQMS and solution calorimetry. It was synthesized using gel combustion route and characterized by XRD technique. The compound is magnetic in nature and shows a heat capacity anomaly at 684 K. Thermodynamic table was constructed from 298 K to 1000 K.

  5. Fluorination utilizing thermodynamically unstable fluorides and fluoride salts thereof

    DOE Patents [OSTI]

    Bartlett, Neil; Whalen, J. Marc; Chacon, Lisa

    2000-12-12

    A method for fluorinating a carbon compound or cationic carbon compound utilizes a fluorination agent selected from thermodynamically unstable nickel fluorides and salts thereof in liquid anhydrous hydrogen fluoride. The desired carbon compound or cationic organic compound to undergo fluorination is selected and reacted with the fluorination agent by contacting the selected organic or cationic organic compound and the chosen fluorination agent in a reaction vessel for a desired reaction time period at room temperature or less.

  6. Prediction of the thermodynamic properties of gold, arsenic, and

    Office of Scientific and Technical Information (OSTI)

    The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver Brad Bessinger Exponent, Inc. 5335 Meadows Road, Suite 365 Lake Oswego, OR 97035 John A. Apps Earth Sciences Division Lawrence Berkeley National Laboratory University of California, Berkeley, California 94720 March 2005 This work was supported by the Director, Office of Science Office of Basic Energy Sciences of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098. Abstract A comprehensive thermodynamic

  7. A Fundamental Consideration on NOx Adsorber Technology for DI Diesel Application

    SciTech Connect (OSTI)

    Fang, Howard L.; Huang, Shyan C.; Yu, Robert C.; Wan, C. Z.; Howden, Ken

    2002-10-01

    Diesel engines are far more efficient than gasoline engines of comparable size, and emit less greenhouse gases that have been implicated in global warming. In 2000, the US EPA proposed very stringent emissions standards to be introduced in 2007 along with low sulfur (< 15 ppm) diesel fuel. The California Air Resource Board (CARB) has also established the principle that future diesel fueled vehicles should meet the same low emissions standards as gasoline fueled vehicles and the EPA followed suit with its Tier II emissions regulation. Achieving such low emissions cannot be done through engine development and fuel reformulation alone, and requires application of NOx and particulate matter (PM) aftertreatment control devices. There is a widespread consensus that NOx adsorbers and particulate filter are required in order for diesel engines to meet the 2007 emissions regulations for NOx and PM. In this paper, the key exhaust characteristics from an advanced diesel engine are reviewed. Development of the NOx adsorber technology is discussed. Spectroscopic techniques are applied to understand the underlying chemical reactions over the catalyst surface during NOx trapping and regeneration periods. In-situ surface probes are useful in providing not only thermodynamic and kinetics information required for model development but also a fundamental understanding of storage capacity and degradation mechanisms. The distribution of various nitration/sulfation species is related to surface basicity. Surface displacement reactions of carbonates also play roles in affecting the trapping capability of NOx adsorbers. When ultralow-S fuel is used as a reductant during the regeneration, sulfur induced performance degradation is still observed in an aged catalyst. Other possible sources related to catalyst deactivation include incomplete reduction of surface nitration, coke formation derived from incomplete hydrocarbon burning, and lubricant formulations. Sulfur management and the direction of future work for the successful implementation of such integrated engine and aftertreatment technology are discussed. SAE Paper SAE-2002-01-2889 {copyright} 2002 SAE International. This paper is published on this website with permission from SAE International. As a user of this website, you are permitted to view this paper on-line, download this pdf file and print one copy of this paper at no cost for your use only. The downloaded pdf file and printout of this SAE paper may not be copied, distributed or forwarded to others or for the use of others.

  8. Thermodynamic Characterization of Mexico City Aerosol during MILAGRO 2006

    SciTech Connect (OSTI)

    Fountoukis, C.; Nenes, A.; Sullivan, A.; Weber, R.; VanReken, T.; Fischer, M.; Matias, E.; Moya, M.; Farmer, D.; Cohen, R.C.

    2008-12-05

    Fast measurements of aerosol and gas-phase constituents coupled with the ISORROPIA-II thermodynamic equilibrium model are used to study the partitioning of semivolatile inorganic species and phase state of Mexico City aerosol sampled at the T1 site during the MILAGRO 2006 campaign. Overall, predicted semivolatile partitioning agrees well with measurements. PM{sub 2.5} is insensitive to changes in ammonia but is to acidic semivolatile species. For particle sizes up to 1 {micro}m diameter, semi-volatile partitioning requires 30-60 min to equilibrate; longer time is typically required during the night and early morning hours. When the aerosol sulfate-to-nitrate molar ratio is less than unity, predictions improve substantially if the aerosol is assumed to follow the deliquescent phase diagram. Treating crustal species as 'equivalent sodium' (rather than explicitly) in the thermodynamic equilibrium calculations introduces important biases in predicted aerosol water uptake, nitrate and ammonium; neglecting crustals further increases errors dramatically. This suggests that explicitly considering crustals in the thermodynamic calculations is required to accurately predict the partitioning and phase state of aerosols.

  9. Next Generation Extractants for Cesium Separation from High-Level Waste: From Fundamental Concepts to Site Implementation

    SciTech Connect (OSTI)

    Moyer, Bruce A.; Bazelaire, Eve; Bonnesen, Peter V.; Custelcean, Radu; Delmau, Laetitia H.; Ditto, Mary E.; Engle, Nancy L.; Gorbunova, Maryna G.; Haverlock, Tamara J.; Levitskaia, Taiana G.; Bartsch, Richard A.; Surowiec, Malgorzata A.; Hui Zhou

    2005-07-06

    This project unites expertise at Oak Ridge National Laboratory (ORNL) and Texas Tech University (TTU, Prof. Richard A. Bartsch) to answer fundamental questions addressing the problem of cesium removal from high-level tank waste. Efforts focus on novel solvent-extraction systems containing calixcrown extractants designed for enhanced cesium binding and release. Exciting results are being obtained in three areas: (1) a new lipophilic cesium extractant with a high solubility in the solvent; (2) new proton-ionizable calixcrowns that both strongly extract cesium and "switch off" when protonated; and (3) an improved solvent system that may be stripped with more than 100-fold greater efficiency. Scientific questions primarily concern how to more effectively reverse extraction, focusing on the use of amino groups and proton-ionizable groups to enable pH-switching. Synthesis is being performed at ORNL (amino calixcrowns) and TTU (proton-ionizable calixcrowns). At ORNL, the extraction behavior is being surveyed to assess the effectiveness of candidate solvent systems, and systematic distribution measurements are under way to obtain a thermodynamic understanding of partitioning and complexation equilibria. Crystal structures obtained at ORNL are revealing the structural details of cesium binding. The overall objective is a significant advance in the predictability and efficiency of cesium extraction from high-level waste in support of potential implementation at U. S. Department of Energy (USDOE) sites.

  10. Next Generation Extractants for Cesium Separation from High-Level Waste: From Fundamental Concepts to Site Implementation

    SciTech Connect (OSTI)

    Moyer, Bruce A.; Bazelaire, Eve; Bonnesen, Peter V.; Custelcean, Radu; Delmau, Laetitia H.; Ditto, Mary E.; Engle, Nancy L.; Gorbunova, Maryna G.; Haverlock, Tamara J.; Levitskaia, Tatiana G.; Bartsch, Richard A.; Surowiec, Malgorzata A.; Zhou, Hui

    2005-07-06

    This project unites expertise at Oak Ridge National Laboratory (ORNL) and Texas Tech University (TTU, Prof. Richard A. Bartsch) to answer fundamental questions addressing the problem of cesium removal from high-level tank waste. Efforts focus on novel solvent-extraction systems containing calixcrown extractants designed for enhanced cesium binding and release. Exciting results are being obtained in three areas: (1) a new lipophilic cesium extractant with a high solubility in the solvent; (2) new proton-ionizable calixcrowns that both strongly extract cesium and ''switch off'' when protonated; and (3) an improved solvent system that may be stripped with more than 100-fold greater efficiency. Scientific questions primarily concern how to more effectively reverse extraction, focusing on the use of amino groups and proton-ionizable groups to enable pH-switching. Synthesis is being performed at ORNL (amino calixcrowns) and TTU (proton-ionizable calixcrowns). At ORNL, the extraction behavior is being surveyed to assess the effectiveness of candidate solvent systems, and systematic distribution measurements are under way to obtain a thermodynamic understanding of partitioning and complexation equilibria. Crystal structures obtained at ORNL are revealing the structural details of cesium binding. The overall objective is a significant advance in the predictability and efficiency of cesium extraction from high-level waste in support of potential implementation at U. S. Department of Energy (USDOE) sites.

  11. Optimization of some parameters of atomic steam-gas powerplant

    SciTech Connect (OSTI)

    Ratnikov, Y.F.

    1985-10-21

    Determination of optimum parameters of binary-type atomic steam-gas powerplant is a difficult analytical problem in view of the complicated interdependence of parameters, which characterize the reactor, gas-turbine, and steam-turbine parts of the installation. Conclusions include: 1) Determination of optimum parameters of atomic steam-gas installation is recommended to produce with gas consumption = const and heat output of the reactor = var. since best technical-economic indices of installation correspond to this case. 2) With increase in power of atomic steam-gas installation, together with improvement in economic indices, the optimum pressure ratio descends and optimum temperature of feed water increases. 3) Increase in the fuel component leads to a decrease of optimum pressure ratio and to increase in temperature of feed water. 4) Change of cost of reactor plant over wide limits virtually does not have effect on numerical values of optimum parameters being investigated. 5) In all cases optimum pressure ratio is more, and temperature of feed water is less than outer limits, obtained by thermodynamic calculations.

  12. Design of the fundamental power coupler and photocathode inserts for the 112MHz superconducting electron gun

    SciTech Connect (OSTI)

    Xin, T.; Ben-Zvi, I.; Belomestnykh, S.; Chang, X.; Rao, T.; Skaritka, J.; Wu, Q.; Wang, E.; Liang, X.

    2011-07-25

    A 112 MHz superconducting quarter-wave resonator electron gun will be used as the injector of the Coherent Electron Cooling (CEC) proof-of-principle experiment at BNL. Furthermore, this electron gun can be the testing cavity for various photocathodes. In this paper, we present the design of the cathode stalks and a Fundamental Power Coupler (FPC) designated to the future experiments. Two types of cathode stalks are discussed. Special shape of the stalk is applied in order to minimize the RF power loss. The location of cathode plane is also optimized to enable the extraction of low emittance beam. The coaxial waveguide structure FPC has the properties of tunable coupling factor and small interference to the electron beam output. The optimization of the coupling factor and the location of the FPC are discussed in detail. Based on the transmission line theory, we designed a half wavelength cathode stalk which significantly brings down the voltage drop between the cavity and the stalk from more than 5.6 kV to 0.1 kV. The transverse field distribution on cathode has been optimized by carefully choosing the position of cathode stalk inside the cavity. Moreover, in order to decrease the RF power loss, a variable diameter design of cathode stalk has been applied. Compared to the uniform shape of stalk, this design gives us much smaller power losses in important locations. Besides that, we also proposed a fundamental power coupler based on the designed beam parameters for the future proof-of-principle CEC experiment. This FPC should give a strong enough coupling which has the Q external range from 1.5e7 to 2.6e8.

  13. DOE-HDBK-1014/1-92; DOE Fundamentals Handbook Mathematics Volume...

    Energy Savers [EERE]

    ... blank Department of Energy Fundamentals Handbook ... Calculator Usage, Special Keys . . . . . . . . . . . . . . . ... Physics Corporation, Library of Congress Card A ...

  14. Thermodynamic Features of Benzene-1,2-Diphosphonic Acid Complexes with Several Metal Ions

    SciTech Connect (OSTI)

    Syouhei Nishihama; Ryan P. Witty; Leigh R Martin; Kenneth L. Nash

    2013-08-01

    Among his many contributions to the advancement of f-element chemistry and separation science, Professor Gregory R. Choppins research group completed numerous investigations featuring the application of distribution techniques to the determination of metal complexation equilibrium quotients. Most of these studies focused on the chemistry of lanthanide and actinide complexes. In keeping with that tradition, this report discusses the complex formation equilibrium constants for complexes of trivalent europium (Eu3+) with benzene-1,2-diphosphonic acid (H4BzDP) determined using solvent extraction distribution experiments in 0.2 M (Na,H)ClO4 media in the temperature range of 5 45 degrees C. Protonation constants for HnBzDP4-n and stoichiometry and stability of BzDP4- complexes with Zn2+, Ni2+, and Cu2+ have also been determined using potentiometric titration (at I = 0.1 M) and 31P NMR spectroscopy. Heats of protonation of HnBzDPn-4 species have been determined by titration calorimetry. From the temperature dependence of the complex Eu3+-HnBzDPn-4 equilibrium constant, a composite enthalpy (?H = -15.1 (+/-1.0) kJ mol-1) of complexation has been computed. Comparing these thermodynamic parameters with literature reports on other diphosphonic acids and structurally similar carboxylic acids indicates that exothermic heats of complexation are unique to the Eu-BzDP system. Comparisons with thermodynamic data from the literature indicate that the fixed geometry imposed by the benzene ring enhances complex stability.

  15. Fuel-Cell Fundamentals at Low and Subzero Temperatures | Department of

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

    Energy Fuel-Cell Fundamentals at Low and Subzero Temperatures Fuel-Cell Fundamentals at Low and Subzero Temperatures Presented at the Department of Energy Fuel Cell Projects Kickoff Meeting, September 1 - October 1, 2009 PDF icon weber_lanl_kickoff.pdf More Documents & Publications Fundamental Issues in Subzero PEMFC Startup and Operation Accelerated Testing Validation Water Transport Exploratory Studies

  16. Fundamentals of embossing nanoimprint lithography in polymer substrates.

    SciTech Connect (OSTI)

    Simmons, Blake Alexander; King, William P.

    2011-02-01

    The convergence of micro-/nano-electromechanical systems (MEMS/NEMS) and biomedical industries is creating a need for innovation and discovery around materials, particularly in miniaturized systems that use polymers as the primary substrate. Polymers are ubiquitous in the microelectronics industry and are used as sensing materials, lithography tools, replication molds, microfluidics, nanofluidics, and biomedical devices. This diverse set of operational requirements dictates that the materials employed must possess different properties in order to reduce the cost of production, decrease the scale of devices to the appropriate degree, and generate engineered devices with new functional properties at cost-competitive levels of production. Nanoscale control of polymer deformation at a massive scale would enable breakthroughs in all of the aforementioned applications, but is currently beyond the current capabilities of mass manufacturing. This project was focused on developing a fundamental understanding of how polymers behave under different loads and environments at the nanoscale in terms of performance and fidelity in order to fill the most critical gaps in our current knowledgebase on this topic.

  17. Research program to investigate the fundamental chemistry of technetium

    SciTech Connect (OSTI)

    McKeown, David A.; Buechele, Andrew C.; Lukens, Wayne W.; Muller, Isabelle S.; Shuh, David K.; Pegg, Ian L.

    2007-10-12

    The objective of this research is to increase the knowledge of the fundamental technetium chemistry necessary to address challenges to the safe, long-term disposal of high-level nuclear waste posed by this element. The primary issues examined during the course of this project were the behavior of technetium and its surrogate rhenium during waste vitrification and glass corrosion. Since the redox behavior of technetium can play a large role in determining its volatility, one goal of this research was to better understand the behavior of technetium in glass as a function of the redox potential of the glass melt. In addition, the behavior of rhenium was examined, since rhenium is commonly used as a surrogate for technetium in waste vitrification studies. A number of glasses similar to Hanford Low Activity Waste (LAW) glasses were prepared under controlled atmospheres. The redox state of the glass was determined from the Fe(II)/Fe(III) ratio in the cooled glass, and the speciation of technetium and rhenium was determined by x-ray absorption fine structure (XAFS) spectroscopy. The behavior of rhenium and technetium during glass alteration was also examined using the vapor hydration test (VHT).

  18. WIPP Compliance Certification Application calculations parameters. Part 2: Parameter documentation

    SciTech Connect (OSTI)

    Howarth, S.M.

    1997-11-14

    The Waste Isolation Pilot Plant (WIPP) in southeast New Mexico has been studied as a transuranic waste repository for the past 23 years. During this time, an extensive site characterization, design, construction, and experimental program was completed, which provided in depth understanding of the dominant processes that are most likely to influence the containment of radionuclides for 10,000 years. Nearly 1,500 parameters were developed using information gathered from this program and were input to numerical models for WIPP Compliance Certification Application (CCA) Performance Assessment (PA) calculations. The CCA probability models require input parameters that are defined by a statistical distribution. Developing parameters begins with the assignment of an appropriate distribution type, which is dependent on the type, magnitude, and volume of data or information available. Parameter development may require interpretation or statistical analysis of raw data, combining raw data with literature values, scaling laboratory or field data to fit code grid mesh sizes, or other transformations. Documentation of parameter development is designed to answer two questions: What source information was used to develop this parameter? and Why was this particular data set/information used? Therefore, complete documentation requires integrating information from code sponsors, parameter task leaders, performance assessment analysts, and experimental principal investigators. This paper, Part 2 of 2 parts, contains a discussion of the WIPP CCA PA Parameter Tracking System, document traceability and retrievability, and lessons learned from related audits and reviews.

  19. Force-Field Parameter Fitter

    Energy Science and Technology Software Center (OSTI)

    2015-05-27

    ParFit is a flexible and extendable framework and library of classes for fitting force-field parameters to data from high-level ab-initio calculations on the basis of deterministic and stochastic algorithms. Currently, the code is fitting MM3 and Merck force-field parameters but could easily extend to other force-field types.

  20. 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)

  1. Thermodynamic and kinetic control of the lateral Si wire growth

    SciTech Connect (OSTI)

    Dedyulin, Sergey N. Goncharova, Lyudmila V.

    2014-03-24

    Reproducible lateral Si wire growth has been realized on the Si (100) surface. In this paper, we present experimental evidence showing the unique role that carbon plays in initiating lateral growth of Si wires on a Si (100) substrate. Once initiated in the presence of ?5 ML of C, lateral growth can be achieved in the range of temperatures, T?=?450650?C, and further controlled by the interplay of the flux of incoming Si atoms with the size and areal density of Au droplets. Critical thermodynamic and kinetic aspects of the growth are discussed in detail.

  2. Thermodynamics of photon-enhanced thermionic emission solar cells

    SciTech Connect (OSTI)

    Reck, Kasper; Hansen, Ole

    2014-01-13

    Photon-enhanced thermionic emission (PETE) cells in which direct photon energy as well as thermal energy can be harvested have recently been suggested as a new candidate for high efficiency solar cells. Here, we present an analytic thermodynamical model for evaluation of the efficiency of PETE solar cells including an analysis of the entropy production due to thermionic emission of general validity. The model is applied to find the maximum efficiency of a PETE cell for given cathode and anode work functions and temperatures.

  3. Advances on statistical/thermodynamical models for unpolarized structure functions

    SciTech Connect (OSTI)

    Trevisan, Luis A.; Mirez, Carlos; Tomio, Lauro

    2013-03-25

    During the eights and nineties many statistical/thermodynamical models were proposed to describe the nucleons' structure functions and distribution of the quarks in the hadrons. Most of these models describe the compound quarks and gluons inside the nucleon as a Fermi / Bose gas respectively, confined in a MIT bag with continuous energy levels. Another models considers discrete spectrum. Some interesting features of the nucleons are obtained by these models, like the sea asymmetries {sup -}d/{sup -}u and {sup -}d-{sup -}u.

  4. THERMODYNAMIC TABLES FOR NUCLEAR WASTE ISOLATION, V.1: AQUEOUSSOLUTIONS DATABASE

    SciTech Connect (OSTI)

    Phillips, S.L.; Hale, F.V.; Silvester, L.F.

    1988-05-01

    Tables of consistent thermodynamic property values for nuclear waste isolation are given. The tables include critically assessed values for Gibbs energy of formation. enthalpy of formation, entropy and heat capacity for minerals; solids; aqueous ions; ion pairs and complex ions of selected actinide and fission decay products at 25{sup o}C and zero ionic strength. These intrinsic data are used to calculate equilibrium constants and standard potentials which are compared with typical experimental measurements and other work. Recommendations for additional research are given.

  5. Thermodynamically constrained correction to ab initio equations of state

    SciTech Connect (OSTI)

    French, Martin; Mattsson, Thomas R.

    2014-07-07

    We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high- and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence of the exchange-correlation functional used.

  6. Spectroscopic and thermodynamic properties of L-ornithine monohydrochloride

    SciTech Connect (OSTI)

    Raja, M. Dinesh; Kumar, C. Maria Ashok; Arulmozhi, S.; Madhavan, J.

    2015-06-24

    L-Ornithine Monohydrochloride (LOMHCL) has been investigated with the help of B3LYP density functional theory with 6-31 G (d, p) basis set. Fourier transform infrared and Fourier transform Raman spectra is to identify the various functional groups. The theoretical frequencies showed very good agreement with experimental values. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H) and temperatures. Second harmonic generation (SHG) efficiency of the grown crystal has been studied.

  7. Interaction potentials and thermodynamic properties of two component semiclassical plasma

    SciTech Connect (OSTI)

    Ramazanov, T. S.; Moldabekov, Zh. A.; Ismagambetova, T. N.; Gabdullin, M. T.

    2014-01-15

    In this paper, the effective interaction potential in two component semiclassical plasma, taking into account the long-range screening and the quantum-mechanical diffraction effects at short distances, is obtained on the basis of dielectric response function method. The structural properties of the semiclassical plasma are considered. The thermodynamic characteristics (the internal energy and the equation of state) are calculated using two methods: the method of effective potentials and the method of micropotentials with screening effect taken into account by the Ornstein-Zernike equation in the HNC approximation.

  8. Statistical thermodynamics of strain hardening in polycrystalline solids

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

    Langer, James S.

    2015-01-01

    This paper starts with a systematic rederivation of the statistical thermodynamic equations of motion for dislocation-mediated plasticity proposed in 2010 by Langer, Bouchbinder, and Lookman. The paper then uses that theory to explain the anomalous rate-hardening behavior reported in 1988 by Follansbee and Kocks and to explore the relation between hardening rate and grain size reported in 1995 by Meyers et al. A central theme is the need for physics-based, nonequilibrium analyses in developing predictive theories of the strength of polycrystalline materials.

  9. Measurement of thermodynamic temperature of high temperature fixed points

    SciTech Connect (OSTI)

    Gavrilov, V. R.; Khlevnoy, B. B.; Otryaskin, D. A.; Grigorieva, I. A.; Samoylov, M. L.; Sapritsky, V. I.

    2013-09-11

    The paper is devoted to VNIIOFI's measurements of thermodynamic temperature of the high temperature fixed points Co-C, Pt-C and Re-C within the scope of the international project coordinated by the Consultative Committee for Thermometry working group 5 'Radiation Thermometry'. The melting temperatures of the fixed points were measured by a radiance mode radiation thermometer calibrated against a filter radiometer with known irradiance spectral responsivity via a high temperature black body. This paper describes the facility used for the measurements, the results and estimated uncertainties.

  10. Development of a self-consistent thermodynamic- and transport-property correlation framework for the coal conversion industry. Phase I. Semiannual report, September 1, 1980-February 28, 1981

    SciTech Connect (OSTI)

    Starling, K.E.; Lee, L.L.; Kumar, K.H.

    1981-01-01

    During the first half year of this research program the following elements of research have been performed: (1) the development of an improved pure component data bank, including collection and processing of data which is 70% complete as to substance, (2) calculation of distillable coal fluid thermodynamic properties using a multiparameter corresponding states correlation, (3) application of the most general density-cubic equation of pure fluids and (4) initiation of research to extend the corresponding states correlation framework to polar fluids. Primary conclusions of the first phase of this research program are that the three parameter corresponding states correlation predicts lighter coal fluid properties to a reasonable level of accuracy, and that a cubic equation can predict pure fluid thermodynamic properties on par with non-cubic equations of state.

  11. Thermodynamic Guidelines for the Prediction of Hydrogen Storage Reactions and Their Application to Destabillzed Hydride Mixtures

    Broader source: Energy.gov [DOE]

    A presentation demonstrating the development of a set of thermodynamic guidelines aimed at facilitating more-robust screening of candidate storage reactions.

  12. An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale

    SciTech Connect (OSTI)

    McCarty, J.; Clark, A. J.; Copperman, J.; Guenza, M. G.

    2014-05-28

    Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k ? 0 limit, c{sub 0}. A numerical solution to the PRISM integral equations is used to determine c{sub 0}, by adjusting the value of the effective hard sphere diameter, d{sub HS}, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

  13. Relevance of the Second Law of Thermodynamics to energy conservation

    SciTech Connect (OSTI)

    Not Available

    1980-01-01

    Use of the Second (2nd) Law of Thermodynamic concepts in energy system analysis is assessed. The basic advantage of using the 2nd law and availability concepts is that, while the First Law of Thermodynamics considers all energy quantities with equal weight, the 2nd law (and the entropy concept) distinguishes a grade or quality of the energy being considered as well as quantity. From this distinction flow two important considerations: (1) the losses at each point in a system can be assessed and measured in units that are directly proportional to input or purchased fuel energy; and (2) the minimum energy required to perform a given function or process is ascertainable as well as the maximum energy available from a given source. These considerations represent valuable analysis tools and compel consideration of the 2nd law in the analysis of energy systems. The use of 2nd law concepts is certainly not new or neglected. Practitioners in the energy field make implicit use of these ideas in the design and operation of most contemporary energy systems. The question is addressed here of whether explicit use of these ideas can provide any new or overlooked benefits in the design, operation, and reporting of energy using systems. To address the explicit use of 2nd law concepts, three areas of concern were chosen: energy monitoring; process and system design and modification; and component design and modification.

  14. The thermodynamic properties of hydrated -Al2O3 nanoparticles

    SciTech Connect (OSTI)

    Spencer, Elinor; Huang, Baiyu; Parker, Stewart F.; Kolesnikov, Alexander I; Ross, Dr. Nancy; Woodfield, Brian

    2013-01-01

    In this paper we report a combined calorimetric and inelastic neutron scattering (INS) study of hydrated -Al2O3 ( -alumina) nanoparticles. These complementary techniques have enabled a comprehensive evaluation of the thermodynamic properties of this technological and industrially important metal oxide to be achieved. The isobaric heat capacity (Cp) data presented herein provide further critical insights into the much-debated chemical composition of -alumina nanoparticles. Furthermore, the isochoric heat capacity (Cv) of the surface water, which is so essential to the stability of all metal-oxides at the nanoscale, has been extracted from the high-resolution INS data and differs significantly from that of ice Ih due to the dominating influence of strong surface-water interactions. This study also encompassed the analysis of four -alumina samples with differing pore diameters [4.5 (1), 13.8 (2), 17.9 (3), and 27.2 nm (4)], and the results obtained allow us to unambiguously conclude that the water content and pore size have no influence on the thermodynamic behaviour of hydrated -alumina nanoparticles.

  15. Identification of synchronous machine parameters

    SciTech Connect (OSTI)

    Shaban, A.O.

    1985-01-01

    The synchronous machine is an essential component of a power system and determination of its parameters accurately is an important task in securing adequate modes of operation through certain control strategies. An estimation technique based on the Powell algorithm was evaluated for the identification of these parameters on the basis of small-signal input-output data. A fifth order Park domain flux linkage model of a salient pole machine was used for the identification of the parameters. Stator terminal voltages as transformed into the Park domain, field voltage and rotor frequency were used as input signals to the model. The input signals to the actual machine are the stator terminal voltages and the field voltage. The Park domain stator terminal current and field current were used as output signals. Due to the lack of access to real data, digital simulation of an actual machine as used in an effort to establish the machine responses in the time domain to small changes in the input signals. These responses were compared with those obtained from the model with the unknown parameters and utilized in the identification process. The sensitivity of a least-square loss-function with respect to each parameter was tested. The proposed parameter identification method was evaluated with data of two different machines. Careful observation of the results indicates that convergence can only be secured if nonsimultaneous perturbation of the direct - and quadrature - axis components of the terminal voltages is applied.

  16. A fundamentally new approach to air-cooled heat exchangers.

    SciTech Connect (OSTI)

    Koplow, Jeffrey P.

    2010-01-01

    We describe breakthrough results obtained in a feasibility study of a fundamentally new architecture for air-cooled heat exchangers. A longstanding but largely unrealized opportunity in energy efficiency concerns the performance of air-cooled heat exchangers used in air conditioners, heat pumps, and refrigeration equipment. In the case of residential air conditioners, for example, the typical performance of the air cooled heat exchangers used for condensers and evaporators is at best marginal from the standpoint the of achieving maximum the possible coefficient of performance (COP). If by some means it were possible to reduce the thermal resistance of these heat exchangers to a negligible level, a typical energy savings of order 30% could be immediately realized. It has long been known that a several-fold increase in heat exchanger size, in conjunction with the use of much higher volumetric flow rates, provides a straight-forward path to this goal but is not practical from the standpoint of real world applications. The tension in the market place between the need for energy efficiency and logistical considerations such as equipment size, cost and operating noise has resulted in a compromise that is far from ideal. This is the reason that a typical residential air conditioner exhibits significant sensitivity to reductions in fan speed and/or fouling of the heat exchanger surface. The prevailing wisdom is that little can be done to improve this situation; the 'fan-plus-finned-heat-sink' heat exchanger architecture used throughout the energy sector represents an extremely mature technology for which there is little opportunity for further optimization. But the fact remains that conventional fan-plus-finned-heat-sink technology simply doesn't work that well. Their primary physical limitation to performance (i.e. low thermal resistance) is the boundary layer of motionless air that adheres to and envelops all surfaces of the heat exchanger. Within this boundary layer region, diffusive transport is the dominant mechanism for heat transfer. The resulting thermal bottleneck largely determines the thermal resistance of the heat exchanger. No one has yet devised a practical solution to the boundary layer problem. Another longstanding problem is inevitable fouling of the heat exchanger surface over time by particulate matter and other airborne contaminants. This problem is especially important in residential air conditioner systems where often little or no preventative maintenance is practiced. The heat sink fouling problem also remains unsolved. The third major problem (alluded to earlier) concerns inadequate airflow to heat exchanger resulting from restrictions on fan noise. The air-cooled heat exchanger described here solves all of the above three problems simultaneously. The 'Air Bearing Heat Exchanger' provides a several-fold reduction in boundary layer thickness, intrinsic immunity to heat sink fouling, and drastic reductions in noise. It is also very practical from the standpoint of cost, complexity, ruggedness, etc. Successful development of this technology is also expected to have far reaching impact in the IT sector from the standpointpoint of solving the 'Thermal Brick Wall' problem (which currently limits CPU clocks speeds to {approx}3 GHz), and increasing concern about the the electrical power consumption of our nation's information technology infrastructure.

  17. Fundamental Studies of Hydroporphyrin Architectures for Solar-Energy Applications

    SciTech Connect (OSTI)

    Lindsey, Jonathan S.; Bocian, David F.; Holten, Dewey; Kirmaier, Christine

    2013-10-30

    The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten&Kirmaier group), and electrochemical, electron paramagnetic resonance, resonance Raman, and infrared studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (i) Gain a deeper understanding of the spectral and electronic properties of bacteriochlorins, with a subsidiary aim of learning how to shift the long-wavelength absorption band deeper into the NIR region. Bacteriochlorins bearing diverse substituents, including annulated rings, will be prepared and examined. A set of bacteriochlorins with site-specific isotopic (13C, 2H) substitution patterns about the macrocycle perimeter will be prepared for studies of vibrational and electronic properties. (ii) Examine the underlying electronic origin of panchromatic absorption and excited-state behavior of strongly coupled rylene–tetrapyrrole arrays. The rylene constituents include a perylene-monoimide and a terrylene-monoimide. The tetrapyrroles include porphyrins (meso- or β-linked) and bacteriochlorins (β-linked). The objective is to achieve panchromatic absorption while preserving a viable, long-lived excited singlet state. (iii) Determine the rates of ground-state hole/electron transfer between (hydro)porphyrins as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (iv) Build upon the results of the aforementioned studies to design, synthesize, and characterize integrated architectures that incorporate a panchromatic absorber and other molecular components that that afford efficient hole/electron migration and long-lived charge separation. Such architectures will be examined on solid substrates to explore the viability of the component parts and processes under application-oriented conditions. Such architectures or successors may prove directly useful for solar-energy conversion systems. An equally important attribute is to serve as a test-bed for successful integration of the requisite properties and processes, some of which require rather weak coupling between constituents, some of which require very strong electronic interactions to elicit the desired behavior, and all of which should be tunable under molecular design control to the extent possible. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and in-depth characterization.

  18. On the edge energy of lipid membranes and the thermodynamic stability of pores

    SciTech Connect (OSTI)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2015-01-21

    To perform its barrier function, the lipid bilayer membrane requires a robust resistance against pore formation. Using a self-consistent field (SCF) theory and a molecularly detailed model for membranes composed of charged or zwitterionic lipids, it is possible to predict structural, mechanical, and thermodynamical parameters for relevant lipid bilayer membranes. We argue that the edge energy in membranes is a function of the spontaneous lipid monolayer curvature, the mean bending modulus, and the membrane thickness. An analytical Helfrich-like model suggests that most bilayers should have a positive edge energy. This means that there is a natural resistance against pore formation. Edge energies evaluated explicitly in a two-gradient SCF model are consistent with this. Remarkably, the edge energy can become negative for phosphatidylglycerol (e.g., dioleoylphosphoglycerol) bilayers at a sufficiently low ionic strength. Such bilayers become unstable against the formation of pores or the formation of lipid disks. In the weakly curved limit, we study the curvature dependence of the edge energy and evaluate the preferred edge curvature and the edge bending modulus. The latter is always positive, and the former increases with increasing ionic strength. These results point to a small window of ionic strengths for which stable pores can form as too low ionic strengths give rise to lipid disks. Higher order curvature terms are necessary to accurately predict relevant pore sizes in bilayers. The electric double layer overlap across a small pore widens the window of ionic strengths for which pores are stable.

  19. Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system

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

    Gheno, Thomas; Liu, Xuan L.; Lindwall, Greta; Liu, Zi -Kui; Gleeson, Brian

    2015-09-21

    In this study, a thermodynamic database for the Al–Co–Cr–Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using experimental phase equilibrium data obtained by electron probe micro-analysis and x-ray diffraction analysis of NiCoCrAlY alloys spanning a wide compositional range, after annealing at 900 °C, 1100 °C and 1200 °C, and water quenching. These temperatures are relevant to oxidation and corrosion resistant MCrAlY coatings, where M corresponds to some combination of nickel and cobalt. Comparisons of calculated and measured phase compositions show excellent agreement for themore » β–γ equilibrium, and good agreement for three-phase β–γ–σ and β–γ–α equilibria. An extensive comparison with existing Ni-base databases (TCNI6, TTNI8, NIST) is presented in terms of phase compositions.« less

  20. Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system

    SciTech Connect (OSTI)

    Gheno, Thomas; Liu, Xuan L.; Lindwall, Greta; Liu, Zi -Kui; Gleeson, Brian

    2015-09-21

    In this study, a thermodynamic database for the Al–Co–Cr–Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using experimental phase equilibrium data obtained by electron probe micro-analysis and x-ray diffraction analysis of NiCoCrAlY alloys spanning a wide compositional range, after annealing at 900 °C, 1100 °C and 1200 °C, and water quenching. These temperatures are relevant to oxidation and corrosion resistant MCrAlY coatings, where M corresponds to some combination of nickel and cobalt. Comparisons of calculated and measured phase compositions show excellent agreement for the β–γ equilibrium, and good agreement for three-phase β–γ–σ and β–γ–α equilibria. An extensive comparison with existing Ni-base databases (TCNI6, TTNI8, NIST) is presented in terms of phase compositions.

  1. Thermodynamics of rotating solutions in (n+1)-dimensional Einstein-Maxwell-dilaton gravity

    SciTech Connect (OSTI)

    Sheykhi, A.; Riazi, N.; Pakravan, J.; Dehghani, M. H.

    2006-10-15

    We construct a class of charged, rotating solutions of (n+1)-dimensional Einstein-Maxwell-dilaton gravity with cylindrical or toroidal horizons in the presence of Liouville-type potentials and investigate their properties. These solutions are neither asymptotically flat nor (anti)-de Sitter. We find that these solutions can represent black brane, with inner and outer event horizons, an extreme black brane or a naked singularity provided the parameters of the solutions are chosen suitably. We also compute temperature, entropy, charge, electric potential, mass and angular momentum of the black brane solutions, and find that these quantities satisfy the first law of thermodynamics. We find a Smarr-type formula and perform a stability analysis by computing the heat capacity in the canonical ensemble. We find that the system is thermally stable when the coupling constant between the dilaton and matter field {alpha}{<=}1, while for {alpha}>1 the system has an unstable phase. This shows that the dilaton field makes the solution unstable, while it is stable even in Lovelock gravity.

  2. Thermodynamics and Kinetics of Phase Transformations in Hydrogen Storage Materials

    SciTech Connect (OSTI)

    Ceder, Gerbrand; Marzari, Nicola

    2011-08-31

    The aim of this project is to develop and apply computational materials science tools to determine and predict critical properties of hydrogen storage materials. By better understanding the absorption/desorption mechanisms and characterizing their physical properties it is possible to explore and evaluate new directions for hydrogen storage materials. Particular emphasis is on the determination of the structure and thermodynamics of hydrogen storage materials, the investigation of microscopic mechanisms of hydrogen uptake and release in various materials and the role of catalysts in this process. As a team we have decided to focus on a single material, NaAlH{sub 4}, in order to fully be able to study the many aspects of hydrogen storage. We have focused on phase stability, mass transport and size-dependent reaction mechanisms in this material.

  3. Thermodynamic assessment of microencapsulated sodium carbonate slurry for carbon capture

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

    Stolaroff, Joshuah K.; Bourcier, William L.

    2014-01-01

    Micro-encapsulated Carbon Sorbents (MECS) are a new class of carbon capture materials consisting of a CO₂- absorbing liquid solvent contained within solid, CO₂-permeable, polymer shells. MECS enhance the rate of CO₂ absorption for solvents with slow kinetics and prevent solid precipitates from scaling and fouling equipment, two factors that have previously limited the use of sodium carbonate solution for carbon capture. Here, we examine the thermodynamics of sodium carbonate slurries for carbon capture. We model the vapour-liquid-solid equilibria of sodium carbonate and find several features that can contribute to an energy-efficient capture process: very high CO₂ pressures in stripping conditions,more » relatively low water vapour pressures in stripping conditions, and good swing capacity. The potential energy savings compared with an MEA system are discussed.« less

  4. Thermodynamic assessment of microencapsulated sodium carbonate slurry for carbon capture

    SciTech Connect (OSTI)

    Stolaroff, Joshuah K.; Bourcier, William L.

    2014-01-01

    Micro-encapsulated Carbon Sorbents (MECS) are a new class of carbon capture materials consisting of a CO?- absorbing liquid solvent contained within solid, CO?-permeable, polymer shells. MECS enhance the rate of CO? absorption for solvents with slow kinetics and prevent solid precipitates from scaling and fouling equipment, two factors that have previously limited the use of sodium carbonate solution for carbon capture. Here, we examine the thermodynamics of sodium carbonate slurries for carbon capture. We model the vapour-liquid-solid equilibria of sodium carbonate and find several features that can contribute to an energy-efficient capture process: very high CO? pressures in stripping conditions, relatively low water vapour pressures in stripping conditions, and good swing capacity. The potential energy savings compared with an MEA system are discussed.

  5. Novel Hydrogen Production Systems Operative at Thermodynamic Extremes

    SciTech Connect (OSTI)

    Gunsalus, Robert

    2012-11-30

    We have employed a suite of molecular, bioinformatics, and biochemical tools to interrogate the thermodynamically limiting steps of H{sub 2} production from fatty acids in syntrophic communities. We also developed a new microbial model system that generates high H{sub 2} concentrations (over 17% of the gas phase) with high H{sub 2} yields of over 3 moles H{sub 2} per mole glucose. Lastly, a systems-based study of biohydrogen production in model anaerobic consortia was performed to begin identifying key regulated steps as a precursor to modeling co-metabolism. The results of these studies significantly expand our ability to predict and model systems for H{sub 2} production in novel anaerobes that are currently very poorly documented or understood.

  6. Membrane extraction with thermodynamically unstable diphosphonic acid derivatives

    DOE Patents [OSTI]

    Horwitz, E.P.; Gatrone, R.C.; Nash, K.L.

    1997-10-14

    Thermodynamically-unstable complexing agents which are diphosphonic acids and diphosphonic acid derivatives (or sulphur containing analogs), like carboxyhydroxymethanediphosphonic acid and vinylidene-1,1-diphosphonic acid, are capable of complexing with metal ions, and especially metal ions in the II, III, IV, V and VI oxidation states, to form stable, water-soluble metal ion complexes in moderately alkaline to highly-acidic media. However, the complexing agents can be decomposed, under mild conditions, into non-organic compounds which, for many purposes are environmentally-nondamaging compounds thereby degrading the complex and releasing the metal ion for disposal or recovery. Uses for such complexing agents as well as methods for their manufacture are also described. 1 fig.

  7. Membrane extraction with thermodynamically unstable diphosphonic acid derivatives

    DOE Patents [OSTI]

    Horwitz, Earl Philip; Gatrone, Ralph Carl; Nash, Kenneth LaVerne

    1997-01-01

    Thermodynamically-unstable complexing agents which are diphosphonic acids and diphosphonic acid derivatives (or sulphur containing analogs), like carboxyhydroxymethanediphosphonic acid and vinylidene-1,1-diphosphonic acid, are capable of complexing with metal ions, and especially metal ions in the II, III, IV, V and VI oxidation states, to form stable, water-soluble metal ion complexes in moderately alkaline to highly-acidic media. However, the complexing agents can be decomposed, under mild conditions, into non-organic compounds which, for many purposes are environmentally-nondamaging compounds thereby degrading the complex and releasing the metal ion for disposal or recovery. Uses for such complexing agents as well as methods for their manufacture are also described.

  8. Method and apparatus for adapting steady flow with cyclic thermodynamics

    DOE Patents [OSTI]

    Swift, Gregory W.; Reid, Robert S.; Ward, William C.

    2000-01-01

    Energy transfer apparatus has a resonator for supporting standing acoustic waves at a selected frequency with a steady flow process fluid thermodynamic medium and a solid medium having heat capacity. The fluid medium and the solid medium are disposed within the resonator for thermal contact therebetween and for relative motion therebetween. The relative motion is produced by a first means for producing a steady velocity component and second means for producing an oscillating velocity component at the selected frequency and concomitant wavelength of the standing acoustic wave. The oscillating velocity and associated oscillating pressure component provide energy transfer between the steady flow process fluid and the solid medium as the steady flow process fluid moves through the resonator.

  9. Thermodynamic properties of mesoscale convective systems observed during BAMEX

    SciTech Connect (OSTI)

    Correia, James; Arritt, R.

    2008-11-01

    Dropsonde observations from the Bow-echo and Mesoscale convective vortex EXperiment (BAMEX) are used to document the spatio-temporal variability of temperature, moisture and wind within mesoscale convective systems (MCSs). Onion type sounding structures are found throughout the stratiform region of MCSs but the temperature and moisture variability is large. Composite soundings were constructed and statistics of thermodynamic variability were generated within each sub-region of the MCS. The calculated air vertical velocity helped identify subsaturated downdrafts. We found that lapse rates within the cold pool varied markedly throughout the MCS. Layered wet bulb potential temperature profiles seem to indicate that air within the lowest several km comes from a variety of source regions. We also found that lapse rate transitions across the 0 C level were more common than isothermal, melting layers. We discuss the implications these findings have and how they can be used to validate future high resolution numerical simulations of MCSs.

  10. Structural effect on the redox thermodynamics of poly(thiophenes)

    SciTech Connect (OSTI)

    Marque, P. ); Roncali, J. )

    1990-11-15

    The redox thermodynamics of poly(thiophene) (PT), poly(3-methylthiophene) (MeT), and poly(3-nonylthiophene) (PNT) have been analyzed by using the Nernst plots E vs log (O)/(R) constructed from the in situ absorbance measurements performed at various doping levels. The apparent standard potential E{degree}{prime} and the initial slope of the Nernst plots of the oxidation process decrease in the order PT > PMeT > PNT. Concurrently, the redox process becomes progressively more complex with an increasing deviation from linearity above E{degree}{prime} and the appearance of two distinct oxidation stages for PMeT and PNT. Whereas hysteresis is evident for PT and PMeT, the redox process appears fully reversible in the case of PNT. Although the slope corresponding to initial step of the charging process decreases from PT to PNT, it remains of much larger magnitude than expected for a simple one-electron redox couple.

  11. HANFORD RIVER PROTECTION PROJECT ENHANCED MISSION PLANNING THROUGH INNOVATIVE TOOLS LIFECYCLE COST MODELING AND AQUEOUS THERMODYNAMIC MODELING - 12134

    SciTech Connect (OSTI)

    PIERSON KL; MEINERT FL

    2012-01-26

    Two notable modeling efforts within the Hanford Tank Waste Operations Simulator (HTWOS) are currently underway to (1) increase the robustness of the underlying chemistry approximations through the development and implementation of an aqueous thermodynamic model, and (2) add enhanced planning capabilities to the HTWOS model through development and incorporation of the lifecycle cost model (LCM). Since even seemingly small changes in apparent waste composition or treatment parameters can result in large changes in quantities of high-level waste (HLW) and low-activity waste (LAW) glass, mission duration or lifecycle cost, a solubility model that more accurately depicts the phases and concentrations of constituents in tank waste is required. The LCM enables evaluation of the interactions of proposed changes on lifecycle mission costs, which is critical for decision makers.

  12. Two stage fluid bed-plasma gasification process for solid waste valorisation: Technical review and preliminary thermodynamic modelling of sulphur emissions

    SciTech Connect (OSTI)

    Morrin, Shane; Lettieri, Paola; Chapman, Chris; Mazzei, Luca

    2012-04-15

    Highlights: Black-Right-Pointing-Pointer We investigate sulphur during MSW gasification within a fluid bed-plasma process. Black-Right-Pointing-Pointer We review the literature on the feed, sulphur and process principles therein. Black-Right-Pointing-Pointer The need for research in this area was identified. Black-Right-Pointing-Pointer We perform thermodynamic modelling of the fluid bed stage. Black-Right-Pointing-Pointer Initial findings indicate the prominence of solid phase sulphur. - Abstract: Gasification of solid waste for energy has significant potential given an abundant feed supply and strong policy drivers. Nonetheless, significant ambiguities in the knowledge base are apparent. Consequently this study investigates sulphur mechanisms within a novel two stage fluid bed-plasma gasification process. This paper includes a detailed review of gasification and plasma fundamentals in relation to the specific process, along with insight on MSW based feedstock properties and sulphur pollutant therein. As a first step to understanding sulphur partitioning and speciation within the process, thermodynamic modelling of the fluid bed stage has been performed. Preliminary findings, supported by plant experience, indicate the prominence of solid phase sulphur species (as opposed to H{sub 2}S) - Na and K based species in particular. Work is underway to further investigate and validate this.

  13. Solution-based thermodynamic modeling of the Ni-Al-Mo system using

    Office of Scientific and Technical Information (OSTI)

    first-principles calculations (Journal Article) | SciTech Connect Solution-based thermodynamic modeling of the Ni-Al-Mo system using first-principles calculations Citation Details In-Document Search Title: Solution-based thermodynamic modeling of the Ni-Al-Mo system using first-principles calculations A solution-based thermodynamic description of the ternary Ni-Al-Mo system is developed here, incorporating first-principles calculations and reported modeling of the binary Ni-Al, Ni-Mo and

  14. Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium

    Office of Scientific and Technical Information (OSTI)

    Carbonate Sesquihydrate, K2CO3*1.5H2O (Journal Article) | SciTech Connect Journal Article: Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3*1.5H2O Citation Details In-Document Search Title: Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3*1.5H2O By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with

  15. M4FT-15LL0806062-LLNL Thermodynamic and Sorption Data FY15 Progress Report

    SciTech Connect (OSTI)

    Zavarin, M.; Wolery, T. J.

    2015-08-31

    This progress report (Milestone Number M4FT-15LL0806062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within Work Package Number FT-15LL080606. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physicochemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.

  16. Fundamental solutions in a half space of two-dimensional hexagonal quasicrystal and their applications

    SciTech Connect (OSTI)

    Wang, T.; Li, X. Y.; Zhang, X.; Müller, R.

    2015-04-21

    Fundamental phonon-phason field in a half-infinite space of two-dimensional hexagonal quasicrystal is derived, on the basis of general solutions in terms of quasi-harmonic functions, by virtue of the trial-and-error technique. Extended Boussinesq and Cerruti problems are studied. Appropriate potential functions are assumed and corresponding fundamental solutions are explicitly derived in terms of elementary functions. The boundary integral equations governing the contact and crack problems are constructed from the present fundament solutions. The obtained analytical solutions can serve as guidelines for future indentation tests via scanning probe microscopy and atomic force microscopy methods.

  17. Thermodynamics of the polaron master equation at finite bias

    SciTech Connect (OSTI)

    Krause, Thilo Brandes, Tobias; Schaller, Gernot; Esposito, Massimiliano

    2015-04-07

    We study coherent transport through a double quantum dot. Its two electronic leads induce electronic matter and energy transport and a phonon reservoir contributes further energy exchanges. By treating the system-lead couplings perturbatively, whereas the coupling to vibrations is treated non-perturbatively in a polaron-transformed frame, we derive a thermodynamic consistent low-dimensional master equation. When the number of phonon modes is finite, a Markovian description is only possible when these couple symmetrically to both quantum dots. For a continuum of phonon modes however, also asymmetric couplings can be described with a Markovian master equation. We compute the electronic current and dephasing rate. The electronic current enables transport spectroscopy of the phonon frequency and displays signatures of Franck-Condon blockade. For infinite external bias but finite tunneling bandwidths, we find oscillations in the current as a function of the internal bias due to the electron-phonon coupling. Furthermore, we derive the full fluctuation theorem and show its identity to the entropy production in the system.

  18. Thermodynamics of formation of coffinite, USiO₄

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

    Guo, Xiaofeng; Szenknect, Stéphanie; Mesbah, Adel; Labs, Sabrina; Clavier, Nicolas; Poinssot, Christophe; Ushakov, Sergey V.; Curtius, Hildegard; Bosbach, Dirk; Ewing, Rodney C.; et al

    2015-05-26

    Coffinite, USiO₄, is an important U(IV) mineral, but its thermodynamic properties are not well-constrained. In this work, two different coffinite samples were synthesized under hydrothermal conditions and purified from a mixture of products. The enthalpy of formation was obtained by high temperature oxide melt solution calorimetry. Coffinite is energetically metastable with respect to a mixture of UO₂ (uraninite) and SiO₂ (quartz) by 25.6 ± 3.9 kJ/mol. Its standard enthalpy of formation from the elements at 25 °C is -1,970.0 ± 4.2 kJ/mol. Decomposition of the two samples was characterized by X-ray diffraction and by thermogravimetry and differential scanning calorimetry coupledmore » with mass spectrometric analysis of evolved gases. Coffinite slowly decomposes to U₃O₈ and SiO₂ starting around 450 °C in air and thus has poor thermal stability in the ambient environment. The energetic metastability explains why coffinite cannot be synthesized directly from uraninite and quartz but can be made by low temperature precipitation in aqueous and hydrothermal environments. These thermochemical constraints are in accord with observations of the occurrence of coffinite in nature and are relevant to spent nuclear fuel corrosion.« less

  19. Thermodynamic analysis of cascade microcryocoolers with low pressure ratios

    SciTech Connect (OSTI)

    Radebaugh, Ray

    2014-01-29

    The vapor-compression cycle for refrigeration near ambient temperature achieves high efficiency because the isenthalpic expansion of the condensed liquid is a rather efficient process. However, temperatures are limited to about 200 K with a single-stage system. Temperatures down to 77 K are possible with many stages. In the case of microcryocoolers using microcompressors, pressure ratios are usually limited to about 6 or less. As a result, even more stages are required to reach 77 K. If the microcompressors can be fabricated with low-cost wafer-level techniques, then the use of many stages with separate compressors may become a viable option for achieving temperatures of 77 K with high efficiency. We analyze the ideal thermodynamic efficiency of a cascade Joule-Thomson system for various temperatures down to 77 K and with low pressure ratios. About nine stages are required for 77 K, but fewer stages are also analyzed for operation at higher temperatures. For 77 K, an ideal second-law efficiency of 83 % of Carnot is possible with perfect recuperative heat exchangers and 65 % of Carnot is possible with no recuperative heat exchangers. The results are compared with calculated efficiencies in mixed-refrigerant cryocoolers over the range of 77 K to 200 K. Refrigeration at intermediate temperatures is also available. The use of single-component fluids in each of the stages is expected to eliminate the problem of pulsating flow and temperature oscillations experienced in microcryocoolers using mixed refrigerants.

  20. Thermodynamics of formation of coffinite, USiO₄

    SciTech Connect (OSTI)

    Guo, Xiaofeng; Szenknect, Stéphanie; Mesbah, Adel; Labs, Sabrina; Clavier, Nicolas; Poinssot, Christophe; Curtius, Hildegard; Bosbach, Dirk; Ewing, Rodney C.; Burns, Peter C.; Dacheux, Nicolas; Navrotsky, Alexandra

    2015-05-26

    Coffinite, USiO₄, is an important U(IV) mineral, but its thermodynamic properties are not well-constrained. In this work, two different coffinite samples were synthesized under hydrothermal conditions and purified from a mixture of products. The enthalpy of formation was obtained by high temperature oxide melt solution calorimetry. Coffinite is energetically metastable with respect to a mixture of UO₂ (uraninite) and SiO₂ (quartz) by 25.6 ± 3.9 kJ/mol. Its standard enthalpy of formation from the elements at 25 °C is -1,970.0 ± 4.2 kJ/mol. Decomposition of the two samples was characterized by X-ray diffraction and by thermogravimetry and differential scanning calorimetry coupled with mass spectrometric analysis of evolved gases. Coffinite slowly decomposes to U₃O₈ and SiO₂ starting around 450 °C in air and thus has poor thermal stability in the ambient environment. The energetic metastability explains why coffinite cannot be synthesized directly from uraninite and quartz but can be made by low temperature precipitation in aqueous and hydrothermal environments. These thermochemical constraints are in accord with observations of the occurrence of coffinite in nature and are relevant to spent nuclear fuel corrosion.

  1. Thermodynamic analysis of hydration in human serum heme-albumin

    SciTech Connect (OSTI)

    Baroni, Simona; Pariani, Giorgio; Fanali, Gabriella; Longo, Dario; Ascenzi, Paolo; Aime, Silvio; Fasano, Mauro

    2009-07-31

    Ferric human serum heme-albumin (heme-HSA) shows a peculiar nuclear magnetic relaxation dispersion (NMRD) behavior that allows to investigate structural and functional properties. Here, we report a thermodynamic analysis of NMRD profiles of heme-HSA between 20 and 60 {sup o}C to characterize its hydration. NMRD profiles, all showing two Lorentzian dispersions at 0.3 and 60 MHz, were analyzed in terms of modulation of the zero field splitting tensor for the S = {sup 5}/{sub 2} manifold. Values of correlation times for tensor fluctuation ({tau}{sub v}) and chemical exchange of water molecules ({tau}{sub M}) show the expected temperature dependence, with activation enthalpies of -1.94 and -2.46 {+-} 0.2 kJ mol{sup -1}, respectively. The cluster of water molecules located in the close proximity of the heme is progressively reduced in size by increasing the temperature, with {Delta}H = 68 {+-} 28 kJ mol{sup -1} and {Delta}S = 200 {+-} 80 J mol{sup -1} K{sup -1}. These results highlight the role of the water solvent in heme-HSA structure-function relationships.

  2. Thermodynamic evaluation of hydrogen production via bioethanol steam reforming

    SciTech Connect (OSTI)

    Tasnadi-Asztalos, Zsolt; Cormos, Ana-Maria; Imre-Lucaci, Árpád; Cormos, Călin C.

    2013-11-13

    In this article, a thermodynamic analysis for bioethanol steam reforming for hydrogen production is presented. Bioethanol is a newly proposed renewable energy carrier mainly produced from biomass fermentation. Reforming of bioethanol provides a promising method for hydrogen production from renewable resources. Steam reforming of ethanol (SRE) takes place under the action of a metal catalyst capable of breaking C-C bonds into smaller molecules. A large domain for the water/bioethanol molar ratio as well as the temperature and average pressure has been used in the present work. The interval of investigated temperature was 100-800°C, the pressure was in the range of 1-10 bar and the molar ratio was between 3-25. The variations of gaseous species concentration e.g. H{sub 2}, CO, CO{sub 2}, CH{sub 4} were analyzed. The concentrations of the main products (H{sub 2} and CO) at lower temperature are smaller than the ones at higher temperature due to by-products formation (methane, carbon dioxide, acetylene etc.). The concentration of H2 obtained in the process using high molar ratio (>20) is higher than the one at small molar ratio (near stoichiometric). When the pressure is increased the hydrogen concentration decreases. The results were compared with literature data for validation purposes.

  3. Structure and thermodynamics of core-softened models for alcohols

    SciTech Connect (OSTI)

    Munaò, Gianmarco; Urbic, Tomaz

    2015-06-07

    The phase behavior and the fluid structure of coarse-grain models for alcohols are studied by means of reference interaction site model (RISM) theory and Monte Carlo simulations. Specifically, we model ethanol and 1-propanol as linear rigid chains constituted by three (trimers) and four (tetramers) partially fused spheres, respectively. Thermodynamic properties of these models are examined in the RISM context, by employing closed formulæ for the calculation of free energy and pressure. Gas-liquid coexistence curves for trimers and tetramers are reported and compared with already existing data for a dimer model of methanol. Critical temperatures slightly increase with the number of CH{sub 2} groups in the chain, while critical pressures and densities decrease. Such a behavior qualitatively reproduces the trend observed in experiments on methanol, ethanol, and 1-propanol and suggests that our coarse-grain models, despite their simplicity, can reproduce the essential features of the phase behavior of such alcohols. The fluid structure of these models is investigated by computing radial distribution function g{sub ij}(r) and static structure factor S{sub ij}(k); the latter shows the presence of a low−k peak at intermediate-high packing fractions and low temperatures, suggesting the presence of aggregates for both trimers and tetramers.

  4. Technique for thermodynamic crystallization temperature of brine fluids

    SciTech Connect (OSTI)

    Clark, D.E.; Hubbard, J.T.

    1983-03-01

    The application of high density solids free brine fluids has proven to be technically and economically successful in hydrocarbon completion and workover operations. The use of inorganic salts such as calcium chloride, calcium bromide, zinc bromide, and sodium bromide has contributed to the development of complex salt systems. As the density and complexity of these systems becomes more detailed, the requirement for proper fluid design becomes increasingly important. When a brine solution is cooled sufficiently, a temperature is reached where the solution will be saturated. A further decrease in temperature will result in the precipitation of salt from the solution. The temperature at which this transpires, provided no super-cooling occurs, is the crystallization point of the solution. A correctly formulated solids free brine should have the optimum crystallization point for the temperature conditions it will encounter. A recently developed semiautomatic procedure constructs a cooling curve plot of each brine tested. This cooling curve plot allows the determination of the super-cooling potential, the Thermodynamic Crystallization Temperature, and the Last Crystal To Dissolve Temperature. The device provides a permanent record of the cooling curve with repeatable accuracy, which assists in the development of error free brine formulation tables, brine density, and/or crystallization point adjustments, and brine analysis.

  5. A general maximum entropy framework for thermodynamic variational principles

    SciTech Connect (OSTI)

    Dewar, Roderick C.

    2014-12-05

    Minimum free energy principles are familiar in equilibrium thermodynamics, as expressions of the second law. They also appear in statistical mechanics as variational approximation schemes, such as the mean-field and steepest-descent approximations. These well-known minimum free energy principles are here unified and extended to any system analyzable by MaxEnt, including non-equilibrium systems. The MaxEnt Lagrangian associated with a generic MaxEnt distribution p defines a generalized potential ? for an arbitrary probability distribution p-hat, such that ? is a minimum at (p-hat) = p. Minimization of ? with respect to p-hat thus constitutes a generic variational principle, and is equivalent to minimizing the Kullback-Leibler divergence between p-hat and p. Illustrative examples of min? are given for equilibrium and non-equilibrium systems. An interpretation of changes in ? is given in terms of the second law, although min? itself is an intrinsic variational property of MaxEnt that is distinct from the second law.

  6. Influence of Arctic cloud thermodynamic phase on surface shortwave flux

    SciTech Connect (OSTI)

    Lubin, D.; Vogelmann, A.

    2010-03-15

    As part of the Indirect and Semi-Direct Aerosol Campaign (ISDAC) an Analytical Spectral Devices (ASD, Inc.) spectroradiometer was deployed at the Barrow NSA site during April and May of 2008, and in April-October of 2009. This instrument recorded one-minute averages of surface downwelling spectral flux in the wavelength interval 350-2200 nm, thus sampling the two major near infrared windows (1.6 and 2.2 microns) in which the flux is influenced by cloud microphysical properties including thermodynamic phase and effective particle size. Aircraft in situ measurements of cloud properties show mostly mixed-phase clouds over Barrow during the campaign, but with wide variability in relative liquid versus ice water content. At fixed total optical depth, this variability in phase composition can yield of order 5-10 Watts per square meter in surface flux variability, with greater cloud attenuation of the surface flux usually occurring under higher ice water content. Thus our data show that changes in cloud phase properties, even within the 'mixed-phase' category, can affect the surface energy balance at the same order of magnitude as greenhouse gas increases. Analysis of this spectral radiometric data provides suggestions for testing new mixed-phase parameterizations in climate models.

  7. Calibrated Hydrothermal Parameters, Barrow, Alaska, 2013 (Dataset...

    Office of Scientific and Technical Information (OSTI)

    hydrothermal parameters for moss, peat, and mineral soil hydrothermal parameters. ... Sponsoring Org: USDOE Office of Science (SC), Biological and Environmental Research (BER) ...

  8. Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4...

    Office of Scientific and Technical Information (OSTI)

    ...Water (CH4-CO2-H2O) Interactions in Shale Nanopores under Reservoir Conditions. Citation Details In-Document Search Title: Fundamental Understanding of Methane-Carbon Dioxide-Water ...

  9. Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4...

    Office of Scientific and Technical Information (OSTI)

    Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4-CO2-H2O) Interactions in Shale Nanopores under Reservoir Conditions. Citation Details In-Document Search Title:...

  10. Fundamental processes in the interacting boson model: 0{nu}{beta}{beta} decay

    SciTech Connect (OSTI)

    Iachello, F. [Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06520-8120 (United States); Barea, J. [Departamento de Fisica, Universidad de Concepcion, Casilla 160-C, Concepcion (Chile)

    2011-05-06

    A program to calculate nuclear matrix elements for fundamental processes in the interacting boson model has been initiated. Results for the nuclear matrix elements in neutrinoless double beta decay 0{nu}{beta}{beta} are presented.

  11. Microsoft PowerPoint - 3_Mister_Monday 5-20 915 Fundamentals...

    National Nuclear Security Administration (NNSA)

    FUNDAMENTALS INPUTS (I) PROCESS (P) OUTPUTS (O) Mister "T" McDonnell NRC and DOE One System Two Sets of Rules Input (I) data using the same forms with slightly different ...

  12. Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4-CO2-H2O)

    Office of Scientific and Technical Information (OSTI)

    Interactions in Shale Nanopores under Reservoir Conditions. (Conference) | SciTech Connect Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4-CO2-H2O) Interactions in Shale Nanopores under Reservoir Conditions. Citation Details In-Document Search Title: Fundamental Understanding of Methane-Carbon Dioxide-Water (CH4-CO2-H2O) Interactions in Shale Nanopores under Reservoir Conditions. Abstract not provided. Authors: Wang, Yifeng Publication Date: 2014-12-01 OSTI Identifier: 1242810

  13. Bringing Fundamental Energy Concepts to Life ... en Español | Department

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

    of Energy Bringing Fundamental Energy Concepts to Life ... en Español Bringing Fundamental Energy Concepts to Life ... en Español May 5, 2015 - 10:15am Addthis Stephanie von Numers Communications and Web Coordinator, Education & Workforce Development What are the key facts? Find energy-related educational materials in Spanish, including an Energy Literacy video series developed by the Energy Department, the American Geosciences Institute, and the National Center for Science Education.

  14. EERE Success Story-Fundamental Studies in Catalysis Enabled the use of

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

    Efficient "Lean-Burn" Engines for Vehicle Transportation | Department of Energy Fundamental Studies in Catalysis Enabled the use of Efficient "Lean-Burn" Engines for Vehicle Transportation EERE Success Story-Fundamental Studies in Catalysis Enabled the use of Efficient "Lean-Burn" Engines for Vehicle Transportation May 7, 2015 - 1:29pm Addthis Building on a catalysis research program sponsored by EERE's Vehicles Technology Office (VTO) and DOE's Office of

  15. A sensitivity study of the thermodynamic environment on GFDL model hurricane intensity: Implications for global warming

    SciTech Connect (OSTI)

    Shen, W.; Tuleya, R.E.; Ginis, I.

    2000-01-01

    In this study, the effect of thermodynamic environmental changes on hurricane intensity is extensively investigated with the National Oceanic and Atmospheric Administration Geophysical Fluid Dynamics Laboratory hurricane model for a suite of experiments with different initial upper-tropospheric temperature anomalies up to {+-}4 C and sea surface temperatures ranging from 26 to 31 C given the same relative humidity profile. The results indicate that stabilization in the environmental atmosphere and sea surface temperature (SST) increase cause opposing effects on hurricane intensity. The offsetting relationship between the effects of atmospheric stability increase (decrease) and SST increase (decrease) is monotonic and systematic in the parameter space. This implies that hurricane intensity increase due to a possible global warming associated with increased CO{sub 2} is considerably smaller than that expected from warming of the oceanic waters alone. The results also indicate that the intensity of stronger (weaker) hurricanes is more (less) sensitive to atmospheric stability and SST changes. The model-attained hurricane intensity is found to be well correlated with the maximum surface evaporation and the large-scale environmental convective available potential energy. The model-attained hurricane intensity if highly correlated with the energy available from wet-adiabatic ascent near the eyewall relative to a reference sounding in the undisturbed environment for all the experiments. Coupled hurricane-ocean experiments show that hurricane intensity becomes less sensitive to atmospheric stability and SST changes since the ocean coupling causes larger (smaller) intensity reduction for stronger (weaker) hurricanes. This implies less increase of hurricane intensity related to a possible global warming due to increased CO{sub 2}.

  16. Ab initio thermodynamic approach to identify mixed solid sorbents for CO2

    Office of Scientific and Technical Information (OSTI)

    capture technology (Journal Article) | SciTech Connect Journal Article: Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology Citation Details In-Document Search Title: Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology Because the current technologies for capturing CO2 are still too energy intensive, new materials must be developed that can capture CO2 reversibly with acceptable energy costs. At a given CO2

  17. 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.

  18. Thermodynamic Properties of CO{sub 2} Capture Reaction by Solid Sorbents:

    Office of Scientific and Technical Information (OSTI)

    Theoretical Predictions and Experimental Validations (Conference) | SciTech Connect Conference: Thermodynamic Properties of CO{sub 2} Capture Reaction by Solid Sorbents: Theoretical Predictions and Experimental Validations Citation Details In-Document Search Title: Thermodynamic Properties of CO{sub 2} Capture Reaction by Solid Sorbents: Theoretical Predictions and Experimental Validations It is generally accepted that current technologies for capturing CO{sub 2} are still too energy

  19. The relation between the fundamental scale controlling high-energy interactions of quarks and the proton mass

    SciTech Connect (OSTI)

    Deur, Alexandre; Brodsky, Stanley J.; de Teramond, Guy F.

    2015-04-06

    Quantum Chromodynamics (QCD) provides a fundamental description of the physics binding quarks into protons, neutrons, and other hadrons. QCD is well understood at short distances where perturbative calculations are feasible. Establishing an explicit relation between this regime and the large-distance physics of quark confinement has been a long-sought goal. A major challenge is to relate the parameter Λs, which controls the predictions of perturbative QCD (pQCD) at short distances, to the masses of hadrons. Here we show how new theoretical insights into QCD's behavior at large and small distances lead to an analytical relation between hadronic masses and Λs. The resulting prediction, Λs = 0.341 ± 0.024 GeV agrees well with the experimental value 0.339 ± 0.016 GeV. Conversely, the experimental value of Λs can be used to predict the masses of hadrons, a task which had so far only been accomplished through intensive numerical lattice calculations, requiring several phenomenological input parameters.

  20. Parameters affecting nitrogen oxides in a Coal-Fired Flow Facility system

    SciTech Connect (OSTI)

    Lu, Xiaoliang

    1996-03-01

    The unusually high temperature in the primary combustor of the Coal-Fired Magnetohydrodynamics (MHD) power generation system causes much higher nitrogen oxides (NO{sub x}) to be produced than in a conventional coal fired generation system. In order to lower the NO{sub x} concentration to an acceptable level, it is important to know how parameters of the MM power generation system affect the NO{sub x} concentration. This thesis investigates those effects in the Coal-Fired Flow Facility (CFFF) at the University of Tennessee Space Institute under the contract of US Department Of Energy (DOE). With thermodynamic and kinetic computer codes, the theoretical studies were carried out on the parameters of the CFFF system. The results gathered from the computer codes were analyzed and compared with the experimental data collected during the LMF5J test. The thermodynamic and kinetic codes together modeled the NO.{sub x} behavior with reasonable accuracy while some inconsistencies happened at the secondary combustor inlet.

  1. MODELING OF 2LIBH4 PLUS MGH2 HYDROGEN STORAGE SYSTEM ACCIDENT SCENARIOS USING EMPIRICAL AND THEORETICAL THERMODYNAMICS

    SciTech Connect (OSTI)

    James, C; David Tamburello, D; Joshua Gray, J; Kyle Brinkman, K; Bruce Hardy, B; Donald Anton, D

    2009-04-01

    It is important to understand and quantify the potential risk resulting from accidental environmental exposure of condensed phase hydrogen storage materials under differing environmental exposure scenarios. This paper describes a modeling and experimental study with the aim of predicting consequences of the accidental release of 2LiBH{sub 4}+MgH{sub 2} from hydrogen storage systems. The methodology and results developed in this work are directly applicable to any solid hydride material and/or accident scenario using appropriate boundary conditions and empirical data. The ability to predict hydride behavior for hypothesized accident scenarios facilitates an assessment of the of risk associated with the utilization of a particular hydride. To this end, an idealized finite volume model was developed to represent the behavior of dispersed hydride from a breached system. Semiempirical thermodynamic calculations and substantiating calorimetric experiments were performed in order to quantify the energy released, energy release rates and to quantify the reaction products resulting from water and air exposure of a lithium borohydride and magnesium hydride combination. The hydrides, LiBH{sub 4} and MgH{sub 2}, were studied individually in the as-received form and in the 2:1 'destabilized' mixture. Liquid water hydrolysis reactions were performed in a Calvet calorimeter equipped with a mixing cell using neutral water. Water vapor and oxygen gas phase reactivity measurements were performed at varying relative humidities and temperatures by modifying the calorimeter and utilizing a gas circulating flow cell apparatus. The results of these calorimetric measurements were compared with standardized United Nations (UN) based test results for air and water reactivity and used to develop quantitative kinetic expressions for hydrolysis and air oxidation in these systems. Thermodynamic parameters obtained from these tests were then inputted into a computational fluid dynamics model to predict both the hydrogen generation rates and concentrations along with localized temperature distributions. The results of these numerical simulations can be used to predict ignition events and the resultant conclusions will be discussed.

  2. 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.

  3. Toward a Classical Thermodynamic Model for Retro-cognition

    SciTech Connect (OSTI)

    May, Edwin C.

    2011-11-29

    Retro-cognition--a human response before a randomly determined future stimulus--has always been part of our experience. Experiments over the last 80 years show a small but statistically significant effect. If this turns out to be true, then it suggests a form of macroscopic retro-causation. The 2nd Law of Thermodynamics provides an explanation for the apparent single direction of time at the macroscopic level although time is reversible at the microscopic level. In a preliminary study, I examined seven anomalous cognition (a.k.a., ESP) studies in which the entropic gradients and the entropy of their associated target systems were calculated, and the quality of the response was estimated by a rating system called the figure of merit. The combined Spearman's correlation coefficient for these variables for the seven studies was 0.211 (p = 6.4x10{sup -4}) with a 95% confidence interval for the correlation of [0.084, 0.332]; whereas, the same data for a correlation with the entropy itself was 0.028 (p = 0.36; 95% confidence interval of [-0.120-0.175]). This suggests that anomalous cognition is mediated via some kind of a sensory system in that all the normal sensory systems are more sensitive to changes than they are to inputs that are not changing. A standard relationship for the change of entropy of a binary sequence appears to provide an upper limit to anomalous cognition functioning for free response and for forced-choice Zener card guessing. This entropic relation and an apparent limit set by the entropy may provide a clue for understanding macroscopic retro-causation.

  4. Final Report: DE- FC36-05GO15063, Fundamental Studies of Advanced High-Capacity, Reversible Metal Hydrides

    SciTech Connect (OSTI)

    Jensen, Craig; McGrady, Sean; Severa, Godwin; Eliseo, Jennifer; Chong, Marina

    2015-02-08

    The project was component of the US DOE, Metal Hydride Center of Excellence (MHCoE). The Sandia National Laboratory led center was established to conduct highly collaborative and multi-disciplinary applied R&D to develop new reversible hydrogen storage materials that meet or exceed DOE/FreedomCAR 2010 and 2015 system targets for hydrogen storage materials. Our approach entailed a wide variety of activities ranging from synthesis, characterization, and evaluation of new candidate hydrogen storage materials; screening of catalysts for high capacity materials requiring kinetics enhancement; development of low temperature methods for nano-confinement of hydrides and determining its effects on the kinetics and thermodynamics of hydrides; and development of novel processes for the direct re-hydrogenation of materials. These efforts have resulted in several advancements the development of hydrogen storage materials. We have greatly extended the fundamental knowledge about the highly promising hydrogen storage carrier, alane (AlH?), by carrying out the first crystal structure determinations and the first determination of the heats of dehydrogenation of ?AlH? and ?-AlD?. A low-temperature homogenous organometallic approach to incorporation of Al and Mg based hydrides into carbon aerogels has been developed that that allows high loadings without degradation of the nano-porous scaffold. Nano-confinement was found to significantly improve the dehydrogenation kinetics but not effect the enthalpy of dehydrogenation. We conceived, characterized, and synthesized a novel class of potential hydrogen storage materials, bimetallic borohydrides. These novel compounds were found to have many favorable properties including release of significant amounts of hydrogen at moderate temperatures (75-190C). However, in situ IR studies in tandem with thermal gravimetric analysis have shown that about 0.5 equivalents of diborane are released during the dehydrogenation making re-hydrogenation effectively impossible and precluding these compounds from further consideration as hydrogen storage materials. The hydrogen cycling of >11 wt % between MgB? to Mg(BH?)? was achieved but required very forcing conditions. Under moderate conditions (dehydrogenation 200C; re-hydrogenation 250C, 120 atm H2), Mg(BH?)? undergoes reversible dehydrogenation to Mg(B3H8)2. Although the 2.5 wt% cycling capacity does not meet current on-board storage targets, this result provides first example of direct hydrogen cycling of a borohydride under moderate conditions and demonstrates the plausibility of finding mild, PEM fuel cell relevant conditions for the high capacity, reversible dehydrogenation of borohydrides. A method was developed for the room temperature, direct hydrogenation of Ti-doped LiH/Al in liquefied dimethyl ether under 100 atm of H?. The process has been optimized such that Ti-doped LiAlH? is obtained in >95% yield. The WTT energy efficiency our direct synthesis process has been estimated to approach the 60% U.S. DOE target. Thus our simplification of the hydrogenation half-cycle may provide the key to harnessing the long-recognized potential of this lightweight, high capacity material as a practical hydrogen carrier. Finally, we have gained insight into the fundamental basis of the enhanced hydrogen cycling kinetics of Ti-doped NaAlH? through studies by solid state H NMR, anelastic spectroscopy; muon spin rotation; and positron annihilation.

  5. Uncovering Fundamental Ash-Formation Mechanisms and Potential Means to Control the Impact on DPF Performance and Engine Efficiency

    Broader source: Energy.gov [DOE]

    Results illustrate ash particle growth and formation pathways, and influence of lubricant chemistry and exhaust conditions on fundamental ash properties

  6. Criticism of generally accepted fundamentals and methodologies of traffic and transportation theory

    SciTech Connect (OSTI)

    Kerner, Boris S.

    2015-03-10

    It is explained why the set of the fundamental empirical features of traffic breakdown (a transition from free flow to congested traffic) should be the empirical basis for any traffic and transportation theory that can be reliable used for control and optimization in traffic networks. It is shown that generally accepted fundamentals and methodologies of traffic and transportation theory are not consistent with the set of the fundamental empirical features of traffic breakdown at a highway bottleneck. To these fundamentals and methodologies of traffic and transportation theory belong (i) Lighthill-Whitham-Richards (LWR) theory, (ii) the General Motors (GM) model class (for example, Herman, Gazis et al. GM model, Gipps’s model, Payne’s model, Newell’s optimal velocity (OV) model, Wiedemann’s model, Bando et al. OV model, Treiber’s IDM, Krauß’s model), (iii) the understanding of highway capacity as a particular stochastic value, and (iv) principles for traffic and transportation network optimization and control (for example, Wardrop’s user equilibrium (UE) and system optimum (SO) principles). Alternatively to these generally accepted fundamentals and methodologies of traffic and transportation theory, we discuss three-phase traffic theory as the basis for traffic flow modeling as well as briefly consider the network breakdown minimization (BM) principle for the optimization of traffic and transportation networks with road bottlenecks.

  7. System and method for motor parameter estimation

    DOE Patents [OSTI]

    Luhrs, Bin; Yan, Ting

    2014-03-18

    A system and method for determining unknown values of certain motor parameters includes a motor input device connectable to an electric motor having associated therewith values for known motor parameters and an unknown value of at least one motor parameter. The motor input device includes a processing unit that receives a first input from the electric motor comprising values for the known motor parameters for the electric motor and receive a second input comprising motor data on a plurality of reference motors, including values for motor parameters corresponding to the known motor parameters of the electric motor and values for motor parameters corresponding to the at least one unknown motor parameter value of the electric motor. The processor determines the unknown value of the at least one motor parameter from the first input and the second input and determines a motor management strategy for the electric motor based thereon.

  8. Grain boundary plane orientation fundamental zones and structure-property relationships

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

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

  9. Grain boundary plane orientation fundamental zones and structure-property relationships

    SciTech Connect (OSTI)

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.

  10. Using the Antenna Effect as a Spectroscopic Tool; Photophysics and Solution Thermodynamics of the Model Luminescent Hydroxypyridonate Complex [EuIII(3,4,3-LI(1,2-HOPO))]-

    SciTech Connect (OSTI)

    Abergel, Rebecca J.; D'Aleo, Anthony; Ng Pak Leung, Clara; Shuh, David; Raymond, Kenneth

    2009-11-20

    While widely used in bioassays, the spectrofluorimetric method described here uses the antenna effect as a tool to probe the thermodynamic parameters of ligands that sensitize lanthanide luminescence. The Eu3+ coordination chemistry, solution thermodynamic stability and photophysical properties of the spermine-based hydroxypyridonate octadentate chelator 3,4,3-LI(1,2-HOPO) are reported. The complex [EuIII(3,4,3-LI(1,2-HOPO))]- luminesces with a long lifetime (805 mu s) and a quantum yield of 7.0percent in aqueous solution, at pH 7.4. These remarkable optical properties were exploited to determine the high (and proton-independent) stability of the complex (log beta 110 = 20.2(2)) and to define the influence of the ligand scaffold on the stability and photophysical properties.

  11. Fundamental study of CO2-H2O-mineral interactions for carbon sequestration,

    Office of Scientific and Technical Information (OSTI)

    with emphasis on the nature of the supercritical fluid-mineral interface. (Technical Report) | SciTech Connect Technical Report: Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface. Citation Details In-Document Search Title: Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface. In the supercritical

  12. "Fundamental Challenges in Solar Energy Conversion" workshop hosted by

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

    LMI-EFRC | U.S. DOE Office of Science (SC) Fundamental Challenges in Solar Energy Conversion" workshop hosted by LMI-EFRC Energy Frontier Research Centers (EFRCs) EFRCs Home Centers Research Science Highlights News & Events EFRC News EFRC Events DOE Announcements Publications History Contact BES Home 06.02.10 "Fundamental Challenges in Solar Energy Conversion" workshop hosted by LMI-EFRC Print Text Size: A A A Subscribe FeedbackShare Page July 7, 2010 :: The Light-Material

  13. Combinatorial evaluation of systems including decomposition of a system representation into fundamental cycles

    DOE Patents [OSTI]

    Oliveira, Joseph S.; Jones-Oliveira, Janet B.; Bailey, Colin G.; Gull, Dean W.

    2008-07-01

    One embodiment of the present invention includes a computer operable to represent a physical system with a graphical data structure corresponding to a matroid. The graphical data structure corresponds to a number of vertices and a number of edges that each correspond to two of the vertices. The computer is further operable to define a closed pathway arrangement with the graphical data structure and identify each different one of a number of fundamental cycles by evaluating a different respective one of the edges with a spanning tree representation. The fundamental cycles each include three or more of the vertices.

  14. An improved thermodynamic model for the complexation of trivalent actinides and lanthanide with oxalic acid valid to high ionic strength.

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

    Xiong, Yongliang; Thakur, Punam; Borkowski, Marian

    2015-07-30

    The dissociation constants of oxalic acid (Ox), and the stability constants of Am3+, Cm3+ and Eu3+ with Ox2– have been determined at 25 °C, over a range of concentration varying from 0.1 to 6.60 m NaClO4 using potentiometric titration and extraction techniques, respectively. The experimental data support the formation of complexes, M(Ox)n3 – 2n, where (M = Am3+, Cm3+ and Eu3+ and n = 1 and 2). The dissociation constant and the stability constant values measured as a function of NaClO4 concentration were used to estimate the Pitzer parameters for the respective interactions of Am3+, Cm3+ and Eu3+ with Ox.more » Furthermore, the stability constants data of Am3+ –Ox measured in NaClO4 and in NaCl solutions from the literature were simultaneously fitted in order to refine the existing actinide–oxalate complexation model that can be used universally in the safety assessment of radioactive waste disposal. The thermodynamic stability constant: log β0101 = 6.30 ± 0.06 and log β0102 = 10.84 ± 0.06 for Am3+ was obtained by simultaneously fitting data in NaCl and NaClO4 media. Additionally, log β0101 = 6.72 ± 0.08 and log β0102 = 11.05 ± 0.09 for the Cm3+ and log β0101 = 6.67 ± 0.08 and log β0102 = 11.15 ± 0.09 for the Eu3+ were calculated by extrapolation of data to zero ionic strength in NaClO4 medium only. For all stability constants, the Pitzer model gives an excellent representation of the data using interaction parameters β(0), β(1), and CΦ determined in this work. The thermodynamic model developed in this work will be useful in accurately modeling the potential solubility of trivalent actinides and early lanthanides to ionic strength of 6.60 m in low temperature environments in the presence of Ox. Furthermore, the work is also applicable to the accurate modeling transport of rare earth elements in various environments under the surface conditions.« less

  15. Potential and flux field landscape theory. II. Non-equilibrium thermodynamics of spatially inhomogeneous stochastic dynamical systems

    SciTech Connect (OSTI)

    Wu, Wei; Wang, Jin

    2014-09-14

    We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.

  16. Hamiltonian thermodynamics of d-dimensional (d{>=}4) Reissner-Nordstroem-anti-de Sitter black holes with spherical, planar, and hyperbolic topology

    SciTech Connect (OSTI)

    Dias, Goncalo A. S.; Lemos, Jose P. S.

    2009-02-15

    The Hamiltonian thermodynamics formalism is applied to the general d-dimensional Reissner-Nordstroem-anti-de Sitter black hole with spherical, planar, and hyperbolic horizon topology. After writing its action and performing a Legendre transformation, surface terms are added in order to guarantee a well-defined variational principle with which to obtain sensible equations of motion, and also to allow later on the thermodynamical analysis. Then a Kuchar canonical transformation is done, which changes from the metric canonical coordinates to the physical parameters coordinates. Again, a well-defined variational principle is guaranteed through boundary terms. These terms influence the falloff conditions of the variables and at the same time the form of the new Lagrange multipliers. Reduction to the true degrees of freedom is performed, which are the conserved mass and charge of the black hole. Upon quantization a Lorentzian partition function Z is written for the grand canonical ensemble, where the temperature T and the electric potential {phi} are fixed at infinity. After imposing Euclidean boundary conditions on the partition function, the respective effective action I{sub *}, and thus the thermodynamical partition function, is determined for any dimension d and topology k. This is a quite general action. Several previous results can be then condensed in our single general formula for the effective action I{sub *}. Phase transitions are studied for the spherical case, and it is shown that all the other topologies have no phase transitions. A parallel with the Bose-Einstein condensation can be established. Finally, the expected values of energy, charge, and entropy are determined for the black hole solution.

  17. ONE PLANE FOR ALL: MASSIVE STAR-FORMING AND QUIESCENT GALAXIES LIE ON THE SAME MASS FUNDAMENTAL PLANE AT z ? 0 AND z ? 0.7

    SciTech Connect (OSTI)

    Bezanson, Rachel; Franx, Marijn; Van Dokkum, Pieter G.

    2015-02-01

    Scaling relations between galaxy structures and dynamics have been studied extensively for early- and late-type galaxies, both in the local universe and at high redshifts. The abundant differences between the properties of disky and elliptical, or star-forming and quiescent, galaxies seem to be characteristic of the local universe; such clear distinctions begin to disintegrate as observations of massive galaxies probe higher redshifts. In this paper we investigate the existence of the mass fundamental plane of all massive galaxies (? ? 100 km s{sup 1}). This work includes local galaxies (0.05 < z < 0.07) from the Sloan Digital Sky Survey, in addition to 31 star-forming and 72 quiescent massive galaxies at intermediate redshift (z ? 0.7) with absorption-line kinematics from deep Keck-DEIMOS spectra and structural parameters from Hubble Space Telescope imaging. In two-parameter scaling relations, star-forming and quiescent galaxies differ structurally and dynamically. However, we show that massive star-forming and quiescent galaxies lie on nearly the same mass fundamental plane, or the relationship between stellar mass surface density, stellar velocity dispersion, and effective radius. The scatter in this relation (measured about log ?) is low: 0.072 dex (0.055 dex intrinsic) at z ? 0 and 0.10 dex (0.08 dex intrinsic) at z ? 0.7. This 3D surface is not unique: virial relations, with or without a dependence on luminosity profile shapes, can connect galaxy structures and stellar dynamics with similar scatter. This result builds on the recent finding that mass fundamental plane has been stable for early-type galaxies since z ? 2. As we now find that this also holds for star-forming galaxies to z ? 0.7, this implies that these scaling relations of galaxies will be minimally susceptible to progenitor biases owing to the evolving stellar populations, structures, and dynamics of galaxies through cosmic time.

  18. Accuracy Based Generation of Thermodynamic Properties for Light Water in RELAP5-3D

    SciTech Connect (OSTI)

    Cliff B. Davis

    2010-09-01

    RELAP5-3D interpolates to obtain thermodynamic properties for use in its internal calculations. The accuracy of the interpolation was determined for the original steam tables currently used by the code. This accuracy evaluation showed that the original steam tables are generally detailed enough to allow reasonably accurate interpolations in most areas needed for typical analyses of nuclear reactors cooled by light water. However, there were some regions in which the original steam tables were judged to not provide acceptable accurate results. Revised steam tables were created that used a finer thermodynamic mesh between 4 and 21 MPa and 530 and 640 K. The revised steam tables solved most of the problems observed with the original steam tables. The accuracies of the original and revised steam tables were compared throughout the thermodynamic grid.

  19. Thermodynamics and Kinetics of Advanced Separations Systems FY 2010 Summary Report

    SciTech Connect (OSTI)

    Leigh R. Martin; Peter R. Zalupski

    2010-09-01

    This report presents a summary of the work performed in the area of thermodynamics and kinetics of advanced separations systems under the Fuel Cycle Research and Development (FCR&D) program during FY 2010. Thermodynamic investigations into metal extraction dependencies on lactate and HDEHP have been performed. These metal distribution studies indicate a substantial deviation from the expected behavior at conditions that are typical of TALSPEAK process operational platform. These studies also identify that no thermodynamically stable mixed complexes exist in the aqueous solutions and increasing the complexity of the organic medium appears to influence the observed deviations. Following on from this, the first calorimetric measurement of the heat of extraction of americium across a liquid-liquid boundary was performed.

  20. Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

    SciTech Connect (OSTI)

    Kraisler, Eli; Kronik, Leeor

    2014-05-14

    The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturally from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.

  1. FUNDAMENTAL STUDY OF MICRO-DEFECTS IN ELECTROPOLISHED EB-WELDED AND HYDROFORMED SRF ACCELERATING STRUCTURES

    SciTech Connect (OSTI)

    Sumption, Mike

    2014-08-29

    In the area of niobium elecroploshing fundamentals, we focused on undersanding the influence of the surface topology, and geometry (with effects from gravity included. The formation of a viscous film is essential for the electropolishing process to take place. The exact nature and composition of the film formed on niobium is still unknown because of its solubility in the electrolyte. Extensive pitting may take place at surface where a stable film cannot form. This has to be taken into consideration while determining the speed with which the SRF cavities are rotated while EP. Hydrodynamic aspects must be taken into consideration while optimizing the polishing parameters. There is improvement in surface finish with polishing time. There is a huge change in surface quality when the EP time is increased from 2 hours to 4 hours but not much change takes place when the time is further increased to 6 hours. So keeping the economic points in view, about 100 um defect layer removal may be sufficient to get the desired performance. In the area of Electropolishing of untreated and treated niobium with Weld Joints we studied untreated and treated Nb, especially for the heat affected areas next to welded bumps, electropolished for different durations. The electropolishing of the untreated Nb caused the formation of pits on the surface at about 15 min but they disappeared when the electropolishing duration was more than 15 min. Electropolishing for 120 min smoothened the surface of untreated Nb by levelling the surface, but the severe formation of pits on the whole surface was found after 240 min. The treatment of Nb significantly changed the Nb surface morphology which was covered by grains of different size that looked light or dark in the optical microscope. The treated Nb was susceptible to pitting during the entire electropolishing starting from 15 min and the dark grains had more susceptibility to pitting than the light grains. In addition, electropolishing for 240 min again resulted in severe pit formation. In the area of Bulge test and microstructure studies, we worked to create a useful constitutive relationship for the complex stress state that accompanies SRF cavity formation. To do so, bulge tests were performed on Cu and Nb tube samples that exhibited the greatest degrees of uniaxial elongation after HT. The data from the bulge tests and an accompanying set of tensile tests provided input to a finite-element model that recreated the bulge tests numerically. As expected the model based on the bulge test results fit the experimental data well at least at low stress levels safely below the bursting pressure. Not so for that based on the tensile results. The results of the study emphasize the importance of for bulge testing rather than tensile testing when deriving the constitutional relationships eventually needed for modelling the hydroforming of Nb SRF cavities.

  2. Thermodynamic and kinetic analyses of the CO2 chemisorption mechanism on

    Office of Scientific and Technical Information (OSTI)

    Na2TiO3: Experimental and theoretical evidences (Journal Article) | SciTech Connect Thermodynamic and kinetic analyses of the CO2 chemisorption mechanism on Na2TiO3: Experimental and theoretical evidences Citation Details In-Document Search Title: Thermodynamic and kinetic analyses of the CO2 chemisorption mechanism on Na2TiO3: Experimental and theoretical evidences ABSTRACT: Sodium metatitanate (Na2TiO3) was successfully synthesized via a solid-state reaction. The Na2TiO3 structure and

  3. Proceedings of ISEC 2008, International Solvent Extraction Conference - Solvent Extraction: Fundamentals to Industrial Applications

    SciTech Connect (OSTI)

    Moyer, Bruce A.

    2008-07-01

    The North American industry has employed major solvent-extraction processes to support a wide range of separations including but not limited to chemical, metallurgical, nuclear, biochemical, pharmaceutical, and petroleum applications. The knowledge enabling these separations has been obtained through fundamental studies in academe, government and industry. The International Solvent Extraction Conferences have been and continue to be a major gathering of scientists, engineers, operators, and vendors from around the world, who present new findings since the last meeting, exchange ideas, make business contacts, and conduct collegial discussions. The ISEC 2008 program emphasizes fundamentals to industrial applications of solvent extraction, particularly how this broad spectrum of activities is interconnected and has led to the implementation of novel processes. The oral and poster sessions have been organized into seven topics: Fundamentals; Novel Reagents, Materials and Techniques; Nuclear Fuel Reprocessing; Hydrometallurgy and Metals Extraction; Analytical and Preparative Applications; Biotechnology, Pharmaceuticals, Life-Science Products, and Organic Products; and Process Chemistry and Engineering. Over 350 abstracts were received, resulting in more than 260 manuscripts published in these proceedings. Five outstanding plenary presentations have been identified, with five parallel sessions for oral presentations and posters. In recognition of the major role solvent extraction (SX) plays in the hydrometallurgical and nuclear industries, these proceedings begin with sections focusing on hydrometallurgy, process chemistry, and engineering. More fundamental topics follow, including sections on novel reagents, materials, and techniques, featuring novel applications in analytical and biotechnology areas. Despite the diversity of topics and ideas represented, however, the primary focus of the ISEC community continues to be metals extraction. Four papers from these proceedings have been entered already in INIS in the form of individual reports. Among the remaining papers, 60 have been selected from the following sessions: Plenary Lectures, Hydrometallurgy and Metals Extraction, Nuclear Fuel Reprocessing, Analytical and Preparative Applications, Fundamentals, and Novel Reagents, Materials, and Techniques.

  4. The {beta}{sup +} decay of {sup 37}K as a multi-faceted probe of fundamental physics

    SciTech Connect (OSTI)

    Melconian, D.; Mehlman, M.; Behling, R. S.; Behr, J. A.; Gorelov, A.; Jackson, K. P.; Kong, T.; Pearson, M. R.; Ashery, D.; Shidling, P.

    2011-06-28

    Precision {beta} decay experiments represent an important and complimentary approach to high-energy searches for physics outside the ''Standard Model'', our current understanding of fundamental particles and their interactions. The mirror decay of {sup 37}K provides an excellent probe with which to search for new physics. The ft value of this (as well as other T = 1/2 mirror transitions) can be used to provide a measurement of the value of the V{sub ud} element of the CKM mass-mixing matrix, complementing the value obtained from superallowed pure Fermi decays. In addition, the polarized angular distribution parameters are sensitive to a variety of possible new physics: the {beta} and {nu} asymmetries can be used to search for right-handed currents in the charged weak interaction, and their energy-dependences are sensitive to second-class currents forbidden in the Standard Model. Time-reversal symmetry can also be tested by a precision measurement of the triple-vector correlation between the initial nuclear spin and the momenta of the leptons. An overview of the variety of physics that can be probed using laser-cooled {sup 37}K and the techniques used to perform the precision measurements is presented.

  5. Thermodynamics of the adsorption of flexible polymers on nanowires

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

    Vogel, Thomas; Gross, Jonathan; Bachmann, Michael

    2015-03-09

    Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical analyses to investigate structural transitions of the polymer and discuss their dependence on the temperature and on model parameters such as effective wire thickness and attraction strength. The result is a complete hyperphase diagram of the polymer phases, whose locations and stability are influenced by the effective material properties of the nanowire and the strength of the thermal fluctuations. Major structural polymer phases in the adsorbed state include compact droplets attached tomore » or wrapping around the wire, and tubelike conformations with triangular pattern that resemble ideal boron nanotubes. In conclusion, the classification of the transitions is performed by microcanonical inflection-point analysis.« less

  6. Thermodynamic Model for Fluid-Fluid Interfacial Areas in Porous Media for Arbitrary Drainage-Imbibition Sequences

    SciTech Connect (OSTI)

    Schroth, Martin H.; Oostrom, Mart; Dobson, Richard; Zeyer, Josef

    2008-08-01

    Fluid/fluid interfacial areas are important in controlling the rate of mass and energy transfer between fluid phases in porous media. We present a modified thermodynamically based model (TBM) to predict fluid/fluid interfacial areas in porous media for arbitrary drainage/imbibition sequences. The TBM explicitly distinguishes between interfacial areas associated with continuous (free) and isolated (entrapped) nonwetting fluids. The model is restricted to two-fluid systems in which (1) no significant conversion of mechanical work into heat occurs, (2) the wetting fluid completely wets the porous mediums solid surfaces, and (3) no changes in interfacial area due to mass transfer between phases occur. We show example calculations for two different drainage/imbibition sequences in two porous media: a highly uniform silica sand and a well-graded silt. The TBMs predictions for interfacial area associated with free nonwetting-fluid are identical to those of a previously published geometry-based model (GBM). However, predictions for interfacial area associated with entrapped nonwetting-fluid are consistently larger in the TBM than in the GBM. Although a comparison of model predictions with experimental data is currently only possible to a limited extent, good general agreement was found for the TBM. As required model parameters are commonly used as inputs for or tracked during multifluid-flow simulations, the modified TBM may be easily incorporated in numerical codes.

  7. Sensitivity analysis of Stirling engine design parameters

    SciTech Connect (OSTI)

    Naso, V.; Dong, W.; Lucentini, M.; Capata, R.

    1998-07-01

    In the preliminary Stirling engine design process, the values of some design parameters (temperature ratio, swept volume ratio, phase angle and dead volume ratio) have to be assumed; as a matter of fact it can be difficult to determine the best values of these parameters for a particular engine design. In this paper, a mathematical model is developed to analyze the sensitivity of engine's performance variations corresponding to variations of these parameters.

  8. Fundamentals of Reservoir Surface Energy as Related to Surface Properties, Wettability, Capillary Action, and Oil Recovery from Fractured Reservoirs by Spontaneous Imbibition

    SciTech Connect (OSTI)

    Norman Morrow; Herbert Fischer; Yu Li; Geoffrey Mason; Douglas Ruth; Siddhartha Seth; Zhengxin Tong; Evren Unsal; Siluni Wickramathilaka; Shaochang Wo; Peigui Yin

    2008-06-30

    The objective of this project is to increase oil recovery from fractured reservoirs through improved fundamental understanding of the process of spontaneous imbibition by which oil is displaced from the rock matrix into the fractures. Spontaneous imbibition is fundamentally dependent on the reservoir surface free energy but this has never been investigated for rocks. In this project, the surface free energy of rocks will be determined by using liquids that can be solidified within the rock pore space at selected saturations. Thin sections of the rock then provide a two-dimensional view of the rock minerals and the occupant phases. Saturations and oil/rock, water/rock, and oil/water surface areas will be determined by advanced petrographic analysis and the surface free energy which drives spontaneous imbibition will be determined as a function of increase in wetting phase saturation. The inherent loss in surface free energy resulting from capillary instabilities at the microscopic (pore level) scale will be distinguished from the decrease in surface free energy that drives spontaneous imbibition. A mathematical network/numerical model will be developed and tested against experimental results of recovery versus time over broad variation of key factors such as rock properties, fluid phase viscosities, sample size, shape and boundary conditions. Two fundamentally important, but not previously considered, parameters of spontaneous imbibition, the capillary pressure acting to oppose production of oil at the outflow face and the pressure in the non-wetting phase at the no-flow boundary versus time, will also be measured and modeled. Simulation and network models will also be tested against special case solutions provided by analytic models. In the second stage of the project, application of the fundamental concepts developed in the first stage of the project will be demonstrated. The fundamental ideas, measurements, and analytic/numerical modeling will be applied to mixed-wet rocks. Imbibition measurements will include novel sensitive pressure measurements designed to elucidate the basic mechanisms that determine induction time and drive the very slow rate of spontaneous imbibition commonly observed for mixed-wet rocks. In further demonstration of concepts, three approaches to improved oil recovery from fractured reservoirs will be tested; use of surfactants to promote imbibition in oil wet rocks by wettability alteration: manipulation of injection brine composition: reduction of the capillary back pressure which opposes production of oil at the fracture face.

  9. COMPUTATIONAL THERMODYNAMIC MODELING OF HOT CORROSION OF ALLLOYS HAYNES 242 AND HASTELLOYTMN FOR MOLTEN SALT SERVICE

    SciTech Connect (OSTI)

    Michael V. Glazoff; Piyush Sabharwall; Akira Tokuhiro

    2014-09-01

    An evaluation of thermodynamic aspects of hot corrosion of the superalloys Haynes 242 and HastelloyTM N in the eutectic mixtures of KF and ZrF4 is carried out for development of Advanced High Temperature Reactor (AHTR). This work models the behavior of several superalloys, potential candidates for the AHTR, using computational thermodynamics tool (ThermoCalc), leading to the development of thermodynamic description of the molten salt eutectic mixtures, and on that basis, mechanistic prediction of hot corrosion. The results from these studies indicated that the principal mechanism of hot corrosion was associated with chromium leaching for all of the superalloys described above. However, HastelloyTM N displayed the best hot corrosion performance. This was not surprising given it was developed originally to withstand the harsh conditions of molten salt environment. However, the results obtained in this study provided confidence in the employed methods of computational thermodynamics and could be further used for future alloy design efforts. Finally, several potential solutions to mitigate hot corrosion were proposed for further exploration, including coating development and controlled scaling of intermediate compounds in the KF-ZrF4 system.

  10. Lattice QCD Thermodynamics : 10k analysis with 1k thermalziation and block size of 500.

    SciTech Connect (OSTI)

    Soltz, R; Vranas, P; Gupta, R

    2007-05-10

    This is a re-analysis of the Lattice QCD Thermodynamics p4rhcm new beta analysis (UCRL-TR-230742) with approximately 10k trajectories per beta point, rerun with thermalization cut at 1000, and a block size of 500. Some diagnostic text has been omitted to reduce the number of pages.

  11. 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.

  12. Noninterceptive method to measure longitudinal Twiss parameters...

    Office of Scientific and Technical Information (OSTI)

    Noninterceptive method to measure longitudinal Twiss parameters of a beam in a hadron ... Citation Details In-Document Search Title: Noninterceptive method to measure longitudinal ...

  13. Noninterceptive method to measure longitudinal Twiss parameters...

    Office of Scientific and Technical Information (OSTI)

    Noninterceptive method to measure longitudinal Twiss parameters of a beam in a hadron linear accelerator using beam position monitors Title: Noninterceptive method to measure ...

  14. CONTRIBUTING TO THE DISCUSSIONS ON THE FUNDAMENTAL ASPECTS AND COMPLEXITIES OF TALSPEAK CHEMISTRY

    SciTech Connect (OSTI)

    Peter R. Zalupski; Leigh R. Martin

    2011-10-01

    When liquid-liquid distribution of lanthanides was monitored at Talspeak-related conditions a characteristic drop in the extraction efficiency was observed at high lactate concentrations. The lactate dependency trend also appears to be directly affected by the increasing complexity of the non-aqueous environment. Some considerations of the non-ideal solution behavior in aqueous and organic environment are presented here in an attempt to explain the observed metal partitioning trends. While the mechanism of metal ion phase transfer appears to adhere to the conventional thermodynamic struggle between HDEHP and DTPA, the diminished metal distribution and suppressed slopes for the extractant dependencies suggest further build-up in the complexity of the non-aqueous environment in Talspeak systems.

  15. Membrane reactor for water detritiation: a parametric study on operating parameters

    SciTech Connect (OSTI)

    Mascarade, J.; Liger, K.; Troulay, M.; Perrais, C.

    2015-03-15

    This paper presents the results of a parametric study done on a single stage finger-type packed-bed membrane reactor (PBMR) used for heavy water vapor de-deuteration. Parametric studies have been done on 3 operating parameters which are: the membrane temperature, the total feed flow rate and the feed composition through D{sub 2}O content variations. Thanks to mass spectrometer analysis of streams leaving the PBMR, speciation of deuterated species was achieved. Measurement of the amounts of each molecular component allowed the calculation of reaction quotient at the packed-bed outlet. While temperature variation mainly influences permeation efficiency, feed flow rate perturbation reveals dependence of conversion and permeation properties to contact time between catalyst and reacting mixture. The study shows that isotopic exchange reactions occurring on the catalyst particles surface are not thermodynamically balanced. Moreover, the variation of the heavy water content in the feed exhibits competition between permeation and conversion kinetics.

  16. Chemical Industry R&D Roadmap for Nanomaterials By Design. From Fundamentals to Function

    SciTech Connect (OSTI)

    none,

    2003-12-01

    Vision2020 agreed to join NNI and the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (DOE/EERE) in sponsoring the "Nanomaterials and the Chemical Industry Roadmap Workshop" on September 30-October 2, 2002. This roadmap, Chemical Industry R&D Roadmap for Nanomaterials By Design: From Fundamentals to Function, is based on the scientific priorities expressed by workshop participants from the chemical industry, universities, and government laboratories.

  17. Fundamental Frequency Switching Control of Seven-Level Hybrid Cascaded H-bridge Multilevel Inverter

    SciTech Connect (OSTI)

    Du, Zhong; Chiasson, John N; Ozpineci, Burak; Tolbert, Leon M

    2009-01-01

    This paper presents a cascaded H-bridge multilevel inverter that can be implemented using only a single dc power source and capacitors. Standard cascaded multilevel inverters require n dc sources for 2n + 1 levels. Without requiring transformers, the scheme proposed here allows the use of a single dc power source (e.g., a battery or a fuel cell stack) with the remaining n-1 dc sources being capacitors, which is referred to as hybrid cascaded H-bridge multilevel inverter (HCMLI) in this paper. It is shown that the inverter can simultaneously maintain the dc voltage level of the capacitors and choose a fundamental frequency switching pattern to produce a nearly sinusoidal output. HCMLI using only a single dc source for each phase is promising for high-power motor drive applications as it significantly decreases the number of required dc power supplies, provides high-quality output power due to its high number of output levels, and results in high conversion efficiency and low thermal stress as it uses a fundamental frequency switching scheme. This paper mainly discusses control of seven-level HCMLI with fundamental frequency switching control and how its modulation index range can be extended using triplen harmonic compensation.

  18. Thermodynamics of Hydrogen Production from Dimethyl Ether Steam Reforming and Hydrolysis

    SciTech Connect (OSTI)

    T.A. Semelsberger

    2004-10-01

    The thermodynamic analyses of producing a hydrogen-rich fuel-cell feed from the process of dimethyl ether (DME) steam reforming were investigated as a function of steam-to-carbon ratio (0-4), temperature (100 C-600 C), pressure (1-5 atm), and product species: acetylene, ethanol, methanol, ethylene, methyl-ethyl ether, formaldehyde, formic acid, acetone, n-propanol, ethane and isopropyl alcohol. Results of the thermodynamic processing of dimethyl ether with steam indicate the complete conversion of dimethyl ether to hydrogen, carbon monoxide and carbon dioxide for temperatures greater than 200 C and steam-to-carbon ratios greater than 1.25 at atmospheric pressure (P = 1 atm). Increasing the operating pressure was observed to shift the equilibrium toward the reactants; increasing the pressure from 1 atm to 5 atm decreased the conversion of dimethyl ether from 99.5% to 76.2%. The order of thermodynamically stable products in decreasing mole fraction was methane, ethane, isopropyl alcohol, acetone, n-propanol, ethylene, ethanol, methyl-ethyl ether and methanol--formaldehyde, formic acid, and acetylene were not observed. The optimal processing conditions for dimethyl ether steam reforming occurred at a steam-to-carbon ratio of 1.5, a pressure of 1 atm, and a temperature of 200 C. Modeling the thermodynamics of dimethyl ether hydrolysis (with methanol as the only product considered), the equilibrium conversion of dimethyl ether is limited. The equilibrium conversion was observed to increase with temperature and steam-to-carbon ratio, resulting in a maximum dimethyl ether conversion of approximately 68% at a steam-to-carbon ratio of 4.5 and a processing temperature of 600 C. Thermodynamically, dimethyl ether processed with steam can produce hydrogen-rich fuel-cell feeds--with hydrogen concentrations exceeding 70%. This substantiates dimethyl ether as a viable source of hydrogen for PEM fuel cells.

  19. First-principles investigation of thermodynamic, elastic and electronic properties of Al{sub 3}V and Al{sub 3}Nb intermetallics under pressures

    SciTech Connect (OSTI)

    Chen, Zhe; Zhang, Peng; Chen, Dong; Wu, Yi; Wang, Mingliang Ma, Naiheng; Wang, Haowei

    2015-02-28

    The thermodynamic, elastic, and electronic properties of D0{sub 22}-type Al{sub 3}V and Al{sub 3}Nb intermetallics were studied using the first-principle method. The results showed the pressure has profound effects on the structural, mechanical and electronic properties in both Al{sub 3}V and Al{sub 3}Nb. Thermodynamically, the formation enthalpies for Al{sub 3}V and Al{sub 3}Nb were derived, which agreed well with available experimental and theoretical values. Comparably, Al{sub 3}Nb was a more stable phase with the more negative H{sub f} than Al{sub 3}V. Mechanically, the calculated elastic constants showed linearly increasing tendencies, and satisfied the Born's criteria from 020?GPa, indicating the mechanically stability of Al{sub 3}V and Al{sub 3}Nb under this pressure range. Further, the mechanical parameters (i.e., bulk modulus (B), shear modulus (G), and Young's modulus (E)) were derived using the Voigt-Reuss-Hill (VRH) method, and in good agreement with available experimental results at the ground state. All these parameters presented the linearly increasing dependences on the external pressure. The B/G ratios and Poisson's ratio indicated that the Al{sub 3}V and Al{sub 3}Nb crystals should exhibit brittle behavior at 020?GPa. Additionally, the bulk modulus can be obtained through fitting the Birch-Murnaghan equation (B{sub 0}), computing by VRH method (B{sub H}), and deriving from the elastic theory (B{sub relax}) in both intermetallics. The uniformity of these calculated bulk moduli in each compound exhibited the excellent reliability and self-consistency. In addition, Debye temperature was estimated from the average sound velocity. The Debye temperature showed an increasing dependence on the pressures. Finally, through density of states analysis, Al{sub 3}V and Al{sub 3}Nb were suggested to possess naturally metallic behavior. Under pressures, it was noted that the shapes of peaks and pseudogaps exhibited relative few changes, suggesting Al{sub 3}V and Al{sub 3}Nb has kept structurally stable up to 20 GPa. At zero pressure, Al{sub 3}Nb was considered as a more structurally stable phase with the more number of bonding electrons per atom than Al{sub 3}V. This conclusion was in consistent with the one drawn from the thermodynamic analysis.

  20. Waist parameter determination from measured spot sizes

    SciTech Connect (OSTI)

    Hajek, M. )

    1989-12-15

    A novel simple method of determination of waist parameters of a Gaussian laser beam as a consequence of geometric treatment of the problem is introduced. The method does not require any least-squares process, ordering of experimental data, or estimates of waist parameters.

  1. Thermodynamics of CoAl{sub 2}O{sub 4}-CoGa{sub 2}O{sub 4} solid solutions

    SciTech Connect (OSTI)

    Lilova, Kristina I.; Navrotsky, Alexandra; Melot, Brent C.; Seshadri, Ram

    2010-06-15

    CoAl{sub 2}O{sub 4}, CoGa{sub 2}O{sub 4}, and their solid solution Co(Ga{sub z}Al{sub 1-z}){sub 2}O{sub 4} have been studied using high temperature oxide melt solution calorimetry in molten 2PbO.B{sub 2}O{sub 3} at 973 K. There is an approximately linear correlation between lattice parameters, enthalpy of formation from oxides, and the Ga content. The experimental enthalpy of mixing is zero within experimental error. The cation distribution parameters are calculated using the O'Neill and Navrotsky thermodynamic model. The enthalpies of mixing calculated from these parameters are small and consistent with the calorimetric data. The entropies of mixing are calculated from site occupancies and compared to those for a random mixture of Ga and Al ions on octahedral site with all Co tetrahedral and for a completely random mixture of all cations on both sites. Despite a zero heat of mixing, the solid solution is not ideal in that activities do not obey Raoult's Law because of the more complex entropy of mixing. - Graphical abstract: Measured enthalpies of mixing of CoAl{sub 2}O{sub 4}-CoGa{sub 2}O{sub 4} solid solutions are close to zero but entropies of mixing reflect the complex cation distribution, so the system is not an ideal solution.

  2. ADVANCING THE FUNDAMENTAL UNDERSTANDING AND SCALE-UP OF TRISO FUEL COATERS VIA ADVANCED MEASUREMENT AND COMPUTATIONAL TECHNIQUES

    SciTech Connect (OSTI)

    Biswas, Pratim; Al-Dahhan, Muthanna

    2012-11-01

    Tri-isotropic (TRISO) fuel particle coating is critical for the future use of nuclear energy produced byadvanced gas reactors (AGRs). The fuel kernels are coated using chemical vapor deposition in a spouted fluidized bed. The challenges encountered in operating TRISO fuel coaters are due to the fact that in modern AGRs, such as High Temperature Gas Reactors (HTGRs), the acceptable level of defective/failed coated particles is essentially zero. This specification requires processes that produce coated spherical particles with even coatings having extremely low defect fractions. Unfortunately, the scale-up and design of the current processes and coaters have been based on empirical approaches and are operated asœblack boxes. Hence, a voluminous amount of experimental development and trial and error work has been conducted. It has been clearly demonstrated that the quality of the coating applied to the fuel kernels is impacted by the hydrodynamics, solids flow field, and flow regime characteristics of the spouted bed coaters, which themselves are influenced by design parameters and operating variables. Further complicating the outlook for future fuel-coating technology and nuclear energy production is the fact that a variety of new concepts will involve fuel kernels of different sizes and with compositions of different densities. Therefore, without a fundamental understanding the underlying phenomena of the spouted bed TRISO coater, a significant amount of effort is required for production of each type of particle with a significant risk of not meeting the specifications. This difficulty will significantly and negatively impact the applications of AGRs for power generation and cause further challenges to them as an alternative source of commercial energy production. Accordingly, the proposed work seeks to overcome such hurdles and advance the scale-up, design, and performance of TRISO fuel particle spouted bed coaters. The overall objectives of the proposed work are to advance the fundamental understanding of the hydrodynamics by systematically investigating the effect of design and operating variables, to evaluate the reported dimensionless groups as scaling factors, and to establish a reliable scale-up methodology for the TRISO fuel particle spouted bed coaters based on hydrodynamic similarity via advanced measurement and computational techniques. An additional objective is to develop an on-line non-invasive measurement technique based on gamma ray densitometry (i.e. Nuclear Gauge Densitometry) that can be installed and used for coater process monitoring to ensure proper performance and operation and to facilitate the developed scale-up methodology. To achieve the objectives set for the project, the work will use optical probes and gamma ray computed tomography (CT) (for the measurements of solids/voidage holdup cross-sectional distribution and radial profiles along the bed height, spouted diameter, and fountain height) and radioactive particle tracking (RPT) (for the measurements of the 3D solids flow field, velocity, turbulent parameters, circulation time, solids lagrangian trajectories, and many other of spouted bed related hydrodynamic parameters). In addition, gas dynamic measurement techniques and pressure transducers will be utilized to complement the obtained information. The measurements obtained by these techniques will be used as benchmark data to evaluate and validate the computational fluid dynamic (CFD) models (two fluid model or discrete particle model) and their closures. The validated CFD models and closures will be used to facilitate the developed methodology for scale-up, design and hydrodynamic similarity. Successful execution of this work and the proposed tasks will advance the fundamental understanding of the coater flow field and quantify it for proper and safe design, scale-up, and performance. Such achievements will overcome the barriers to AGR applications and will help assure that the US maintains nuclear energy as a feasible option to meet the nation’s needs for energy and environmental safety. In addition, the outcome of the proposed study will have a broader impact on other processes that utilize spouted beds, such as coal gasification, granulation, drying, catalytic reactions, etc.

  3. Fundamentals of successful monitoring, reporting, and verification under a cap-and-trade program

    SciTech Connect (OSTI)

    John Schakenbach; Robert Vollaro; Reynaldo Forte

    2006-11-15

    The U.S. Environmental Protection Agency (EPA) developed and implemented the Acid Rain Program (ARP), and NOx Budget Trading Programs (NBTP) using several fundamental monitoring, reporting, and verification (MRV) elements: (1) compliance assurance through incentives and automatic penalties; (2) strong quality assurance (QA); (3) collaborative approach with a petition process; (4) standardized electronic reporting; (5) compliance flexibility for low-emitting sources; (6) complete emissions data record required; (7) centralized administration; (8) level playing field; (9) publicly available data; (10) performance-based approach; and (11) reducing conflicts of interest. Each of these elements is discussed in the context of the authors' experience under two U.S. cap-and-trade programs and their potential application to other cap and-trade programs. The U.S. Office of Management and Budget found that the Acid Rain Program has accounted for the largest quantified human health benefits of any federal regulatory program implemented in the last 10 yr, with annual benefits exceeding costs by {gt} 40 to 1. The authors believe that the elements described in this paper greatly contributed to this success. EPA has used the ARP fundamental elements as a model for other cap-and-trade programs, including the NBTP, which went into effect in 2003, and the recently published Clean Air Interstate Rule and Clean Air Mercury Rule. The authors believe that using these fundamental elements to develop and implement the MRV portion of their cap-and-trade programs has resulted in public confidence in the programs, highly accurate and complete emissions data, and a high compliance rate. 2 refs.

  4. Fundamental and semi-global kinetic mechanisms for hydrocarbon combustion. Final report, March 1977-October 1980

    SciTech Connect (OSTI)

    Dryer, F L; Glassman, I; Brezinsky, K

    1981-03-01

    Over the past three and one half years, substantial research efforts of the Princeton Fuels Research Group have been directed towards the development of simplified mechanisms which would accurately describe the oxidation of hydrocarbons fuels. The objectives of this combustion research included the study of semi-empirical modeling (that is an overall description) of the chemical kinetic mechanisms of simple hydrocarbon fuels. Such fuels include the alkanes: ethane, propane, butane, hexane and octane as well as the critically important alkenes: ethene, propene and butene. As an extension to this work, the study of the detailed radical species characteristics of combustion systems was initiated as another major aspect of the program, with emphasis on the role of the OH and HO/sub 2/ radicals. Finally, the studies of important alternative fuel problems linked the program to longer range approaches to the energy supply question. Studies of alternative fuels composed the major elements of this area of the program. The efforts on methanol research were completed, and while the aromatics aspects of the DOE work have been a direct extension of efforts supported by the Air Force Office of Scientific Research, they represented a significant part of the overall research effort. The emphasis in the proposed program is to provide further fundamental understanding of the oxidation of hydrocarbon fuels which will be useful in guiding engineering approaches. Although the scope of program ranges from the fundamentals of chemical kinetics to that of alternative fuel combustion, the objective in mind is to provide insight and guidance to the understanding of practical combustion environments. The key to our approach has been our understanding of the fundamental combustion chemistry and its relation to the important practical combustion problems which exist in implementing energy efficient, alternate fuels technologies.

  5. Monte Carlo Fundamentals E B. BROWN and T M. S N

    Office of Scientific and Technical Information (OSTI)

    Monte Carlo Fundamentals E B. BROWN and T . M. S - N February 1996 Preparedby Lockheed M a r t i n Company KNOLLS ATOMIC POWER LABORATORY Schenectady, New York Contract No. DE-AC12-76-SN-00052 KAPL-4823 UC-32 (DOE/TIC-4500-R75) DISTRlBUTtON OF T H I S DOCUMENT IS UNLIMITED kw Disclaimer This report was prepared as an account of work sponsored by an agency of the United States Gov- ernment. Neither the United States Government nor any agency thereof, nor any of their employ- ees, m a k e s any

  6. Transition metals on the (0001) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology

    SciTech Connect (OSTI)

    Appy, David [Ames Laboratory; Lei, Huaping [Ames Laboratory; Wang, Cai-Zhuang [Ames Laboratory; Tringides, Michael C [Ames Laboratory; Liu, Da-Jiang [Ames Laboratory; Evans, James W [Ames Laboratory; Thiel, Patricia A [Ames Laboratory

    2014-08-01

    In this article, we review basic information about the interaction of transition metal atoms with the (0 0 0 1) surface of graphite, especially fundamental phenomena related to growth. Those phenomena involve adatom-surface bonding, diffusion, morphology of metal clusters, interactions with steps and sputter-induced defects, condensation, and desorption. General traits emerge which have not been summarized previously. Some of these features are rather surprising when compared with metal-on-metal adsorption and growth. Opportunities for future work are pointed out.

  7. A Fundamental Study on the [(μ-Cl)3Mg2(THF)6]+ Dimer Electrolytes for

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

    Rechargeable Mg Batteries - Joint Center for Energy Storage Research 5, 2015, Research Highlights A Fundamental Study on the [(μ-Cl)3Mg2(THF)6]+ Dimer Electrolytes for Rechargeable Mg Batteries (a) Proposed formation of the Mg-dimer and its equilibrium with Mg-monomers (b) The M/Z isotopic distribution of the [MgCl(THF)3]+ peak in the positive mode of SPIN MS of [(µ-Cl)3Mg2(THF)6]AlPh3Cl. Inset gives the calculated isotopic pattern (c) 25Mg NMR spectra of [(µ-Cl)3Mg2(THF)6]AlPh3Cl in the

  8. COLLOQUIUM: Type II Solar Radio Bursts: From Fundamental Plasma Physics to

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

    Space Weather Research | Princeton Plasma Physics Lab April 8, 2015, 4:15pm to 5:30pm Colloquia MBG Auditorium COLLOQUIUM: Type II Solar Radio Bursts: From Fundamental Plasma Physics to Space Weather Research Professor Iver Cairns University of Sydney - School of Physics Presentation: File WC08APR2015_ICairns_4.pptx For over 60 years type II solar radio bursts have defied detailed quantitative explanation, despite their promise for predicting space weather at Earth and their status as the

  9. Fundamental understanding and development of low-cost, high-efficiency silicon solar cells

    SciTech Connect (OSTI)

    ROHATGI,A.; NARASIMHA,S.; MOSCHER,J.; EBONG,A.; KAMRA,S.; KRYGOWSKI,T.; DOSHI,P.; RISTOW,A.; YELUNDUR,V.; RUBY,DOUGLAS S.

    2000-05-01

    The overall objectives of this program are (1) to develop rapid and low-cost processes for manufacturing that can improve yield, throughput, and performance of silicon photovoltaic devices, (2) to design and fabricate high-efficiency solar cells on promising low-cost materials, and (3) to improve the fundamental understanding of advanced photovoltaic devices. Several rapid and potentially low-cost technologies are described in this report that were developed and applied toward the fabrication of high-efficiency silicon solar cells.

  10. Photon Source Parameters | Stanford Synchrotron Radiation Lightsource

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

    Photon Source Parameters Beam Lines by Techniques | Beam Lines by Number Beam Energy 3 GeV Injection Energy 3 GeV Current 300-500 mA Fill Pattern 270 bunches distributed in six...

  11. Thermophysical parameters of the LBO crystal

    SciTech Connect (OSTI)

    Grechin, Sergei G; Zuev, A V; Fokin, A S; Kokh, Aleksandr E; Moiseev, N V; Popov, Petr A; Sidorov, Aleksei A

    2010-08-27

    The thermophysical parameters (linear thermal expansion coefficients, thermal conductivities, and heat capacity) of the lithium triborate (LBO) crystal are measured and compared with previously published data. (nonlinear-optics phenomena)

  12. Integral data analysis for resonance parameters determination

    SciTech Connect (OSTI)

    Larson, N.M.; Leal, L.C.; Derrien, H.

    1997-09-01

    Neutron time-of-flight experiments have long been used to determine resonance parameters. Those resonance parameters have then been used in calculations of integral quantities such as Maxwellian averages or resonance integrals, and results of those calculations in turn have been used as a criterion for acceptability of the resonance analysis. However, the calculations were inadequate because covariances on the parameter values were not included in the calculations. In this report an effort to correct for that deficiency is documented: (1) the R-matrix analysis code SAMMY has been modified to include integral quantities of importance, (2) directly within the resonance parameter analysis, and (3) to determine the best fit to both differential (microscopic) and integral (macroscopic) data simultaneously. This modification was implemented because it is expected to have an impact on the intermediate-energy range that is important for criticality safety applications.

  13. Operating Experience Level 3, Atmospheric Dispersion Parameter...

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

    5 OE-3 2015-02: Atmospheric Dispersion Parameter (xQ) for Calculation of Co-located Worker Dose This Operating Experience Level 3 (OE-3) document informs the complex of the...

  14. Thermal Hydraulic Simulations, Error Estimation and Parameter

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

    Thermal Hydraulic Simulations, Error Estimation and Parameter Sensitivity Studies in Drekar::CFD Thomas M. Smith, John N. Shadid, Roger P. Pawlowski, Eric C. Cyr and Timothy M. Wildey Sandia National Laboratories September, 2013 CASL-U-2013-0203-001 SANDIA REPORT SAND2013-XXXX Unlimited Release Printed September 2013 Thermal Hydraulic Simulations, Error Estimation and Parameter Sensitivity Studies in Drekar::CFD Thomas M. Smith, John N. Shadid, Roger P. Pawlowski, Eric C. Cyr and Timothy M.

  15. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity A New Universal Parameter for Superconductivity Print Thursday, 14 April 2016 00:00 Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless

  16. Thermodynamic modeling and experimental validation of the Fe-Al-Ni-Cr-Mo alloy system

    SciTech Connect (OSTI)

    Teng, Zhenke; Zhang, F; Miller, Michael K; Liu, Chain T; Huang, Shenyan; Chou, Y.T.; Tien, R; Chang, Y A; Liaw, Peter K

    2012-01-01

    NiAl-type precipitate-strengthened ferritic steels have been known as potential materials for the steam turbine applications. In this study, thermodynamic descriptions of the B2-NiAl type nano-scaled precipitates and body-centered-cubic (BCC) Fe matrix phase for four alloys based on the Fe-Al-Ni-Cr-Mo system were developed as a function of the alloy composition at the aging temperature. The calculated phase structure, composition, and volume fraction were validated by the experimental investigations using synchrotron X-ray diffraction and atom probe tomography. With the ability to accurately predict the key microstructural features related to the mechanical properties in a given alloy system, the established thermodynamic model in the current study may significantly accelerate the alloy design process of the NiAl-strengthened ferritic steels.

  17. The Hydrological Sensitivity to Global Warming and Solar Geoengineering Derived from Thermodynamic Constraints

    SciTech Connect (OSTI)

    Kleidon, Alex; Kravitz, Benjamin S.; Renner, Maik

    2015-01-16

    We derive analytic expressions of the transient response of the hydrological cycle to surface warming from an extremely simple energy balance model in which turbulent heat fluxes are constrained by the thermodynamic limit of maximum power. For a given magnitude of steady-state temperature change, this approach predicts the transient response as well as the steady-state change in surface energy partitioning and the hydrologic cycle. We show that the transient behavior of the simple model as well as the steady state hydrological sensitivities to greenhouse warming and solar geoengineering are comparable to results from simulations using highly complex models. Many of the global-scale hydrological cycle changes can be understood from a surface energy balance perspective, and our thermodynamically-constrained approach provides a physically robust way of estimating global hydrological changes in response to altered radiative forcing.

  18. 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.

  19. Violation of the first law of black hole thermodynamics in f(T) gravity

    SciTech Connect (OSTI)

    Miao, Rong-Xin; Li, Miao; Miao, Yan-Gang E-mail: mli@itp.ac.cn

    2011-11-01

    We prove that, in general, the first law of black hole thermodynamics, ?Q = T?S, is violated in f(T) gravity. As a result, it is possible that there exists entropy production, which implies that the black hole thermodynamics can be in non-equilibrium even in the static spacetime. This feature is very different from that of f(R) or that of other higher derivative gravity theories. We find that the violation of first law results from the lack of local Lorentz invariance in f(T) gravity. By investigating two examples, we note that f''(0) should be negative in order to avoid the naked singularities and superluminal motion of light. When f''(T) is small, the entropy of black holes in f(T) gravity is approximatively equal to f'(T)/4 A.

  20. First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

    SciTech Connect (OSTI)

    Oberhofer, Harald; Reuter, Karsten

    2013-07-28

    We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory, we show that water oxidation on bare TiO{sub 2} surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO{sub 2} facets.

  1. A comparison of irradiance responsivity and thermodynamic temperature measurement between PTB and NIM

    SciTech Connect (OSTI)

    Lu, X.; Yuan, Z.; Anhalt, K.; Taubert, R. D.

    2013-09-11

    This paper describes a comparison between PTB and NIM in the field of absolute spectral-band radiometry and thermodynamic temperature measurement. For the comparison a NIM made interference filter radiometer with a centre wavelength of 633 nm was taken to PTB. The filter radiometer was calibrated at NIM and PTB with respect to spectral irradiance responsivity. For the integral value in the band-pass range an agreement of 0.1% was observed in both calibrations. In a next step, the 633 nm filter radiometer was used to measure the temperature of a high-temperature blackbody in comparison to an 800 nm filter radiometer of PTB in the temperature range between 1400 K and 2750 K. The thermodynamic temperature measured by the two filter radiometers agreed to within 0.2 K to 0.5 K with an estimated measurement uncertainty ranging between 0.1 K and 0.4 K (k=1)

  2. A thermodynamic and kinetic model for paste-aggregate interactions and

    Office of Scientific and Technical Information (OSTI)

    the alkali-silica reaction (Journal Article) | SciTech Connect This content will become publicly available on May 30, 2017 Title: A thermodynamic and kinetic model for paste-aggregate interactions and the alkali-silica reaction Authors: Guthrie, George D. ; Carey, J. William Publication Date: 2015-10-01 OSTI Identifier: 1246650 Type: Publisher's Accepted Manuscript Journal Name: Cement and Concrete Research Additional Journal Information: Journal Volume: 76; Journal Issue: C; Journal ID:

  3. A thermodynamic and kinetic model for paste-aggregate interactions and

    Office of Scientific and Technical Information (OSTI)

    the alkali-silica reaction (Journal Article) | SciTech Connect Title: A thermodynamic and kinetic model for paste-aggregate interactions and the alkali-silica reaction A new conceptual model is developed for ASR formation based on geochemical principles tied to aqueous speciation, silica solubility, kinetically controlled mineral dissolution, and diffusion. ASR development is driven largely by pH and silica gradients that establish geochemical microenvironments between paste and aggregate,

  4. Spatiotemporal study of the local thermodynamic equilibrium deviations in high-intensity discharge lamps

    SciTech Connect (OSTI)

    Helali, H.; Bchir, T.; Araoud, Z.; Charrada, K.

    2013-04-15

    The aim of this work is to study the local thermodynamic equilibrium (LTE) deviations in arc discharges plasma generated in high-intensity discharge lamps operating under an ac (50 Hz) power supply. To achieve this goal, we elaborate a two-temperature, two-dimensional, and time-depending model. We have found numerical results almost reproducing the experimental data, which allows us to validate this model. After validation, we have discussed different energy term effects on the LTE deviations.

  5. Multiphase flow modeling based on the hyperbolic thermodynamically compatible systems theory

    SciTech Connect (OSTI)

    Romenski, E.

    2015-03-10

    An application of the theory of thermodynamically compatible hyperbolic systems to design a multiphase compressible flow models is discussed. With the use of such approach the governing equations are derived from the first principles, formulated in a divergent form and can be transformed to a symmetric hyperbolic system in the sense of Friedrichs. A usage of the proposed approach is described for the development of multiphase compressible fluid models, including two-phase flow models.

  6. Practical thermodynamic quantities for aqueous vanadium- and iron-based flow batteries

    SciTech Connect (OSTI)

    Hudak, Nicholas S.

    2013-12-31

    A simple method for experimentally determining thermodynamic quantities for flow battery cell reactions is presented. Equilibrium cell potentials, temperature derivatives of cell potential (dE/dT), Gibbs free energies, and entropies are reported here for all-vanadium, iron–vanadium, and iron–chromium flow cells with state-of-the-art solution compositions. Proof is given that formal potentials and formal temperature coefficients can be used with modified forms of the Nernst Equation to quantify the thermodynamics of flow cell reactions as a function of state-of-charge. Such empirical quantities can be used in thermo-electrochemical models of flow batteries at the cell or system level. In most cases, the thermodynamic quantities measured here are significantly different from standard values reported and used previously in the literature. The data reported here are also useful in the selection of operating temperatures for flow battery systems. Because higher temperatures correspond to lower equilibrium cell potentials for the battery chemistries studied here, it can be beneficial to charge a cell at higher temperature and discharge at lower temperature. As a result, proof-of-concept of improved voltage efficiency with the use of such non-isothermal cycling is given for the all-vanadium redox flow battery, and the effect is shown to be more pronounced at lower current densities.

  7. Practical thermodynamic quantities for aqueous vanadium- and iron-based flow batteries

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

    Hudak, Nicholas S.

    2013-12-31

    A simple method for experimentally determining thermodynamic quantities for flow battery cell reactions is presented. Equilibrium cell potentials, temperature derivatives of cell potential (dE/dT), Gibbs free energies, and entropies are reported here for all-vanadium, iron–vanadium, and iron–chromium flow cells with state-of-the-art solution compositions. Proof is given that formal potentials and formal temperature coefficients can be used with modified forms of the Nernst Equation to quantify the thermodynamics of flow cell reactions as a function of state-of-charge. Such empirical quantities can be used in thermo-electrochemical models of flow batteries at the cell or system level. In most cases, the thermodynamic quantitiesmore » measured here are significantly different from standard values reported and used previously in the literature. The data reported here are also useful in the selection of operating temperatures for flow battery systems. Because higher temperatures correspond to lower equilibrium cell potentials for the battery chemistries studied here, it can be beneficial to charge a cell at higher temperature and discharge at lower temperature. As a result, proof-of-concept of improved voltage efficiency with the use of such non-isothermal cycling is given for the all-vanadium redox flow battery, and the effect is shown to be more pronounced at lower current densities.« less

  8. Fundamental Study of the Oxidation Characteristics and Pollutant Emissions of Model Biodiesel Fuels

    SciTech Connect (OSTI)

    Feng, Q.; Wang, Y. L.; Egolfopoulos, Fokion N.; Tsotsis, T. T.

    2010-07-18

    In this study, the oxidation characteristics of biodiesel fuels are investigated with the goal of contributing toward the fundamental understanding of their combustion characteristics and evaluating the effect of using these alternative fuels on engine performance as well as on the environment. The focus of the study is on pure fatty acid methyl-esters (FAME,) that can serve as surrogate compounds for real biodiesels. The experiments are conducted in the stagnation-flow configuration, which allows for the systematic evaluation of fundamental combustion and emission characteristics. In this paper, the focus is primarily on the pollutant emission characteristics of two C{sub 4} FAMEs, namely, methyl-butanoate and methyl-crotonate, whose behavior is compared with that of n-butane and n-pentane. To provide insight into the mechanisms of pollutant formation for these fuels, the experimental data are compared with computed results using a model with consistent C1-C4 oxidation and NOx formation kinetics.

  9. Neutrinos: an Open Window on Fundamental Physics and the Evolution of the Universe

    SciTech Connect (OSTI)

    Pascoli, Silvia

    2010-08-18

    In the past ten years, a series of experiments has confirmed that neutrinos can oscillate between different types ('flavors') and have mass. These results are the first solid evidence for physics beyond the Standard Model of Particle Physics, with profound implications for the Universe and the laws that govern it. Thanks to a broad experimental program, including accelerator- and reactor-based experiments such as MINOS, MiniBooNE, T2K, Double-CHOOZ, Daya Bay, NOvA, LBNE, and searches for neutrinoless double beta decay, we have just entered the 'precision era' in neutrino physics. I will review the status of experimental results, their implications for our understanding of neutrino properties, and the questions that must be addressed. I will give an overview of the exciting experimental program that is underway and I will discuss how neutrino physics will help in opening a new window on the fundamental laws of Nature, its fundamental constituents, and the evolution of the Universe.

  10. An improved thermodynamic model for the complexation of trivalent actinides and lanthanide with oxalic acid valid to high ionic strength.

    SciTech Connect (OSTI)

    Xiong, Yongliang; Thakur, Punam; Borkowski, Marian

    2015-07-30

    The dissociation constants of oxalic acid (Ox), and the stability constants of Am3+, Cm3+ and Eu3+ with Ox2– have been determined at 25 °C, over a range of concentration varying from 0.1 to 6.60 m NaClO4 using potentiometric titration and extraction techniques, respectively. The experimental data support the formation of complexes, M(Ox)n3 – 2n, where (M = Am3+, Cm3+ and Eu3+ and n = 1 and 2). The dissociation constant and the stability constant values measured as a function of NaClO4 concentration were used to estimate the Pitzer parameters for the respective interactions of Am3+, Cm3+ and Eu3+ with Ox. Furthermore, the stability constants data of Am3+ –Ox measured in NaClO4 and in NaCl solutions from the literature were simultaneously fitted in order to refine the existing actinide–oxalate complexation model that can be used universally in the safety assessment of radioactive waste disposal. The thermodynamic stability constant: log β0101 = 6.30 ± 0.06 and log β0102 = 10.84 ± 0.06 for Am3+ was obtained by simultaneously fitting data in NaCl and NaClO4 media. Additionally, log β0101 = 6.72 ± 0.08 and log β0102 = 11.05 ± 0.09 for the Cm3+ and log β0101 = 6.67 ± 0.08 and log β0102 = 11.15 ± 0.09 for the Eu3+ were calculated by extrapolation of data to zero ionic strength in NaClO4 medium only. For all stability constants, the Pitzer model gives an excellent representation of the data using interaction parameters β(0), β(1), and CΦ determined in this work. The thermodynamic model developed in this work will be useful in accurately modeling the potential solubility of trivalent actinides and early lanthanides to ionic strength of 6.60 m in low temperature environments in the presence of Ox. Furthermore, the work is also applicable to the accurate modeling transport of rare earth elements in various environments under the surface conditions.

  11. Optimization of Operating Parameters for Minimum Mechanical Specific...

    Office of Scientific and Technical Information (OSTI)

    ... in research of fundamentals of drilling and ... completed within ten minutes of removal from the heat soak. ... A custom made adapter plate was necessary to transfer the ...

  12. Comparison of thermodynamics of nitrogen and sulfur removal in heavy oil upgrading: Part 1, Acyclic and monocyclic compounds

    SciTech Connect (OSTI)

    Steele, W.V.; Archer, D.G.; Chirico, R.D.; Strube, M.M.

    1989-06-01

    This report is the first in a series detailing the equilibrium thermodynamics associated with hydrodesulfurization and hydrodenitrogenation reactions for organic compounds present as contaminants in crude fossil fuels. In this report acyclic and monocyclic aromatic and nonaromatic compounds are considered. Results for nitrogen and sulfur compounds are compared and contrasted using available thermodynamic data from the literature. Details of all calculations are provided, and all data sources are documented. 38 refs., 8 figs., 14 tabs.

  13. Proline puckering parameters for collagen structure simulations

    SciTech Connect (OSTI)

    Wu, Di

    2015-03-15

    Collagen is made of triple helices rich in proline residues, and hence is influenced by the conformational motions of prolines. Because the backbone motions of prolines are restricted by the helical structures, the only side chain motion—proline puckering—becomes an influential factor that may affect the stability of collagen structures. In molecular simulations, a proper proline puckering population is desired so to yield valid results of the collagen properties. Here we design the proline puckering parameters in order to yield suitable proline puckering populations as demonstrated in the experimental results. We test these parameters in collagen and the proline dipeptide simulations. Compared with the results of the PDB and the quantum calculations, we propose the proline puckering parameters for the selected collagen model simulations.

  14. Comment on ''Interacting holographic dark energy model and generalized second law of thermodynamics in a non-flat universe{sup ,} by M.R. Setare (JCAP 01 (2007) 023)

    SciTech Connect (OSTI)

    Karami, K.

    2010-01-01

    Author of ref. 1, M.R. Setare (JCAP 01 (2007) 023), by redefining the event horizon measured from the sphere of the horizon as the system's IR cut-off for an interacting holographic dark energy model in a non-flat universe, showed that the generalized second law of thermodynamics is satisfied for the special range of the deceleration parameter. His paper includes an erroneous calculation of the entropy of the cold dark matter. Also there are some missing terms and some misprints in the equations of his paper. Here we present that his conclusion is not true and the generalized second law is violated for the present time independently of the deceleration parameter.

  15. LCLS CDR Appendix A - Parameter Tables

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

    A Parameter Tables A.1 FEL-Physics A.1.1 Performance A.1.1.1 Electron Beam Parameter Name Low Energy High Energy All Energies Unit Electron energy 4.54 14.35 GeV Electron Lorentz factor 8880 28082 Normalized slice emittance 1.2 1.2 µm rad Charge at undulator entrance 1 1 nC Peak current 3400 3400 A Longitudinal pulse form Flat-Top Transverse pulse form Gaussian RMS bunch length 23 23 µm RMS bunch duration 77 77 fs FWHM bunch length 69 69 µm FWHM bunch duration 230 230 fs Slice rms gamma

  16. Fundamental Investigations of C1O2 Delignification - Final Report - 07/10/1996 - 07/09/1999

    SciTech Connect (OSTI)

    Ragauskas, Arthur J.; McDonough, T. J.

    2001-05-18

    The overall objective of this project was to develop a fundamental understanding of the mechanisms of chlorine dioxide delignification of low kappa kraft pulps and identify new methods of improving the efficiency and effectiveness of this bleaching agent. The approach adopted was to investigate the fundamental structural components of lignin that contribute to delignification reactions with chlorine dioxide. These results were then used to examine new bleaching technologies that will permit enhanced delignification while simultaneously reducing the generation of chlorinated organic compounds.

  17. Fundamental underwater cutting method experiment as a dismantling tool for a commercial atomic reactor vessel

    SciTech Connect (OSTI)

    Hamasaki, M.; Murao, Y.; Tateiwa, F.

    1982-10-01

    A new underwater cutting technique applying underwater dismantling to commercial atomic reactor vessels has been developed. This technique involves gas cutting the mild steel underwater after removing the stainless steel cladding by arc gouging. The arc gouging is achieved by blowing out metal--which is melted by an arc between a mild steel electrode wire and the stainless steel--by jetting water from a rear water nozzle. The fuel gas employed for preheating for the gas cutting was a mixed gas of propane and 30% methylacetylene. The test piece used was made of 300-mm-thick mild steel with 8-mm-thick stainless steel cladding. The fundamental cutting experiment was carried out successfully under a cutting speed condition of 15 cm/min at a water depth of 20 cm. This apparatus is easy to handle, compact, and cheap.

  18. Fundamental Studies of Charge Migration and Delocalization Relevant to Solar Energy Conversion

    SciTech Connect (OSTI)

    Michael J. Therien

    2012-06-01

    This program aimed to understand the molecular-level principles by which complex chemical systems carry out photochemical charge separation, transport, and storage, and how these insights could impact the design of practical solar energy conversion and storage devices. Towards these goals, this program focused on: (1) carrying out fundamental mechanistic and transient dynamical studies of proton-coupled electron-transfer (PCET) reactions; (2) characterizing and interrogating via electron paramagnetic resonance (EPR) spectroscopic methods novel conjugated materials that feature large charge delocalization lengths; and (3) exploring excitation delocalization and migration, as well as polaron transport properties of meso-scale assemblies that are capable of segregating light-harvesting antennae, nanoscale wire-like conduction elements, and distinct oxidizing and reducing environments.

  19. Damage analysis and fundamental studies. Quarterly progress report, January-March 1980

    SciTech Connect (OSTI)

    Not Available

    1980-05-01

    The DAFS program element is a national effort composed of contributions from a number of National Laboratories and other government laboratories, universities, and industrial laboratories. It was organized by the Materials and Radiation Effects Branch, Office of Fusion Energy, DOE, and a Task Group on Damage Analysis and Fundamental Studies which operates under the auspices of that Branch. The purpose of this series of reports is to provide a working technical record of that effort for the use of the program participants, for the fusion energy program in general, and for the Department of Energy. This report is organized along topical lines in parallel to a Program Plan of the same title so that activities and accomplishments may be followed readily, relative to that Program Plan. Thus, the work of a given laboratory may appear throughout the report. The Table of Contents is annotated for the convenience of the reader.

  20. Determination of the fundamental softening and melting characteristics of blast furnace burden materials

    SciTech Connect (OSTI)

    Bakker, T.; Heerema, R.H.

    1996-12-31

    An experimental technique to investigate the fundamental mechanisms taking place on a microscale in the softening and melting zone in the blast furnace, is presented. In the present paper, attention is focused on determination of the softening viscosity of porous wustite. The technique may be potentially useful to investigate more complex samples of ironbearing material, as occurring in the blast furnace. In comparison with the results obtained by other researchers the viscosity of porous wustite found in the present work is substantially higher than reported elsewhere for sinter and pellets. This may be an indication that softening is not merely a reflection of the solid state deformation under load of wustite. An important factor may be local melting of some of the phases present within the sinter and pellet structures.

  1. Clean steel technology -- Fundamental to the development of high performance steels

    SciTech Connect (OSTI)

    Wilson, A.D.

    1999-07-01

    The use of clean steel technology (low sulfur with calcium treatment for inclusion shape control) is a fundamental building block in the development of high performance plate steels. A brief review will be presented of the benefits of calcium treatment and its effect on non-metallic inclusions (sulfides and oxides) and reducing sulfur levels. During the past thirty years the requirements for low sulfur levels have been reduced from 0.010% maximum to 0.001% maximum. The effects of clean steel practices on specific properties will be reviewed including tensile ductility, Charpy V-notch and fracture toughness, fatigue crack propagation and hydrogen-induced-cracking resistance. Traditional low sulfur plate steel applications have included pressure vessels. offshore platforms, plastic injection molds and line-pipe skelp. More recent applications will be discussed including bridge steels, high strength structural steels to 130 ksi (897 MPa) minimum yield strength, 9% nickel steels for cryogenic applications, and military armor.

  2. Cryogenic Test of a Coaxial Coupling Scheme for Fundamental and Higher Order Modes in Superconducting Cavities

    SciTech Connect (OSTI)

    J.K. Sekutowicz, P. Kneisel

    2009-05-01

    A coaxial coupling device located in the beam pipe of the TESLA type superconducting cavities provides for better propagation of Higher Order Modes (HOMs) and their strong damping in appropriate HOM couplers. Additionally, it also provides efficient coupling for fundamental mode RF power into the superconducting cavity. The whole coupling device can be designed as a detachable system. If appropriately dimensioned, the magnetic field can be minimized to a negligible level at the flange position. This scheme, presented previously*, provides for several advantages: strong HOM damping, flangeable solution, exchangeability of the HOM damping device on a cavity, less complexity of the superconducting cavity, possible cost advantages. This contribution will describe the results of the first cryogenic test.

  3. Fundamental understanding and life prediction of stress corrosion cracking in BWRs and energy systems

    SciTech Connect (OSTI)

    Andresen, P.L.; Ford, F.P.

    1998-03-01

    The objective of this paper is to present an approach for design and lifetime evaluation of environmental cracking based on experimental and fundamental modeling of the underlying processes operative in crack advance. In detailed this approach and its development and quantification for energy (hot water) systems, the requirements for a life prediction methodology will be highlighted and the shortcomings of the existing design and lifetime evaluation codes reviewed. Examples are identified of its use in a variety of cracking systems, such as stainless steels, low alloy steels, nickel base alloys, and irradiation assisted stress corrosion cracking in boiling water reactor (BWR) water, as well as preliminary use for low alloy steel and Alloy 600 in pressurized water reactors (PWRs) and turbine steels in steam turbines. Identification of the common aspects with environmental cracking in other hot water systems provides a secure basis for its extension to related energy systems. 166 refs., 49 figs.

  4. Design, simulation and conditioning of the fundamental power couplers for BNL SRF gun

    SciTech Connect (OSTI)

    Xu W.; Altinbas, Z.; Belomestnykh, S.; Ben-Zvi, I. et al

    2012-05-20

    The 704 MHz SRF gun for the BNL Energy Recovery Linac (ERL) prototype uses two fundamental power couplers (FPCs) to deliver up to 1 MW of CW RF power to the half-cell cavity. To prepare the couplers for high-power RF service and process multipacting, the FPCs should be conditioned prior to installation into the gun cryomodule. A room-temperature test stand was configured for conditioning FPCs in full reflection regime with varied phase of the reflecting wave. The FPCs have been conditioned up to 250 kW in pulse mode and 125 kW in CW mode. The multipacting simulations were carried out with Track3P code developed at SLAC. The simulations matched the experimental results very well. This paper presents the FPC RF and thermal design, multipacting simulations and conditioning of the BNL gun FPCs.

  5. Fundamental and applied studies of helium ingrowth and aging in plutonium

    SciTech Connect (OSTI)

    Stevens, M.F.; Zocco, T.; Albers, R.; Becker, J.D.; Walter, K.; Cort, B.; Paisley, D.; Nastasi, M.

    1998-12-31

    This is the final report of a two-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The purpose of this project was to develop new capabilities to assess the nucleation and growth of helium-associated defects in aged plutonium metal. This effort involved both fundamental and applied models to assist in predicting the transport and kinetics of helium in the metal lattice as well as ab initio calculations of the disposition of gallium in the fcc plutonium lattice and its resulting effects on phase stability. Experimentally this project aimed to establish experimental capabilities crucial to the prediction of helium effects in metals, such as transmission electron microscopy, thermal helium effusion, and the development of a laser-driven mini-flyer for understanding the role of helium and associated defects on shock response of plutonium surrogates.

  6. Nanoscale Silicon as Anode for Li-ion Batteries: The Fundamentals, Promise, and Challenges

    SciTech Connect (OSTI)

    Gu, Meng; He, Yang; Zheng, Jianming; Wang, Chong M.

    2015-09-24

    Silicon (Si), associated with its natural abundance, low discharge voltage vs. Li/Li+, and extremely high theoretical discharge capacity (~ 4200 mAh g-1,), has been extensively explored as anode for lithium ion battery. One of the key challenges for using Si as anode is the large volume change upon lithiation and delithiation, which causes a fast capacity fading. Over the last few years, dramatic progress has been made for addressing this issue. In this paper, we summarize the progress towards tailoring of Si as anode for lithium ion battery. The paper is organized such that it covers the fundamentals, the promise offered based on nanoscale designing, and the remaining challenges that need to be attacked to allow using of Si based materials as anode for battery.

  7. Fundamental stack and system issues in molten carbonate fuel cell development

    SciTech Connect (OSTI)

    Williams, M.C.; Parsons, E.L. Jr.; Mayfield, M.J.

    1993-12-31

    Stack research and system issues in molten carbonate fuel cell (MCFC) technology development and commercialization are discussed within context of status of MCFC development and commercialization in US. Status of MCFC development is addressed. Major known fundamental stack research issues remaining for the MCFC technology are identified and discussed. The cathode remains a focal point of performance improvement and cost reduction. The various aspects of MCFC power plant network and systems issues are also addressed and discussed. These include cost, heat loss management, startup and shutdown modes, dynamic response, footprint, packaging and integration, parasitic power losses, pressurization and reforming. Potential of MCFC networks is discussed. With the initial demonstration of full-area, fullheight 250-kW to 2-MW MCFC power plants, the spatial configuration of the MCFC stacks into networks in the fuel cell power plant takes on importance for the first time.

  8. Lattice Boltzmann Methods to Address Fundamental Boiling and Two-Phase Problems

    SciTech Connect (OSTI)

    Uddin, Rizwan

    2012-01-01

    This report presents the progress made during the fourth (no cost extension) year of this three-year grant aimed at the development of a consistent Lattice Boltzmann formulation for boiling and two-phase flows. During the first year, a consistent LBM formulation for the simulation of a two-phase water-steam system was developed. Results of initial model validation in a range of thermo-dynamic conditions typical for Boiling Water Reactors (BWRs) were shown. Progress was made on several fronts during the second year. Most important of these included the simulation of the coalescence of two bubbles including the surface tension effects. Work during the third year focused on the development of a new lattice Boltzmann model, called the artificial interface lattice Boltzmann model (AILB model) for the 3 simulation of two-phase dynamics. The model is based on the principle of free energy minimization and invokes the Gibbs-Duhem equation in the formulation of non-ideal forcing function. This was reported in detail in the last progress report. Part of the efforts during the last (no-cost extension) year were focused on developing a parallel capability for the 2D as well as for the 3D codes developed in this project. This will be reported in the final report. Here we report the work carried out on testing the AILB model for conditions including the thermal effects. A simplified thermal LB model, based on the thermal energy distribution approach, was developed. The simplifications are made after neglecting the viscous heat dissipation and the work done by pressure in the original thermal energy distribution model. Details of the model are presented here, followed by a discussion of the boundary conditions, and then results for some two-phase thermal problems.

  9. The influence of thermodynamic losses on free-piston Stirling engine performance

    SciTech Connect (OSTI)

    Benvenuto, G.; Monte, F. de; Galli, G.

    1995-12-31

    In order to improve the performance of a free-piston Stirling engine by means of a thermodynamic design optimization, it is important to quantify the entropy productions related to the different causes of irreversibility typical of these machines. This is done in the present paper, where the entropy generated in the various engine components is calculated applying the energy and entropy balance equations and assuming for the engine behavior description a mathematical model presented in past studies. The developed methodology is applied to the Sunpower RE-1000 engine for which it allows the most important causes of energy loss to be singled out.

  10. Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

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

    Weck, Philippe F.; Kim, Eunja

    2015-06-11

    The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

  11. Evaluation of some transport and thermodynamic properties of superheated steam: Effects of steam temperature and pressure

    SciTech Connect (OSTI)

    Devahastin, S.; Mujumdar, A.S.

    2000-05-01

    For machine computation of drying, humidification and dehumidification processes it is necessary to have reliable correlations to predict transport and thermodynamic properties of the drying medium as functions of temperature and pressure. In this paper empirical correlations for specific volume, dynamic viscosity, thermal conductivity as well as specific isobaric heat capacity of superheated steam over the temperature range of 160--500 C and the pressure range of 100--500 kPa are presented. The Prandtl numbers at various temperatures and pressures are also presented. Comments on the properties and the use of these correlations are given.

  12. Shaping the composition profiles in heteroepitaxial quantum dots: Interplay of thermodynamic and kinetic effects

    SciTech Connect (OSTI)

    Georgiou, C.; Leontiou, T.; Kelires, P. C.

    2014-07-15

    Atomistic Monte Carlo simulations, coupling thermodynamic and kinetic effects, resolve a longstanding controversy regarding the origin of composition profiles in heteroepitaxial SiGe quantum dots. It is shown that profiles with cores rich in the unstrained (Si) component derive from near-equilibrium processes and intraisland diffusion. Profiles with cores rich in the strained (Ge) component are of nonequilibrium nature, i.e., they are strain driven but kinetically limited. They are shaped by the distribution of kinetic barriers of atomic diffusion in the islands. The diffusion pathways are clearly revealed for the first time. Geometrical kinetics play a minor role.

  13. Correlations between structure, spectra, and thermodynamics in solutions of cobalt chloride in sodium tetrachloroaluminates

    SciTech Connect (OSTI)

    Newman, D.S.; Tumidajski, P.J.; Blander, M.

    1990-01-01

    An EMF technique using the cell Co/CoCl{sub 2} {minus} Na AlCl{sub 4}//(AgCl)x {minus} NaAlCl{sub 4} (x fixed)/Ag was used to measure the solubility of CoCl{sub 2} in NaCl{center dot}AlCl{sub 3} melts. The changes in EMF as a function of changes in melt composition were correlated with changes in the UV-Vis spectra of the dissolved cobalt species. From these data the microscopic structural contributions to the macroscopic thermodynamic properties of the solutions were estimated. 14 refs., 5 figs., 1 tab.

  14. CosmoSIS: Modular cosmological parameter estimation

    SciTech Connect (OSTI)

    Zuntz, J.; Paterno, M.; Jennings, E.; Rudd, D.; Manzotti, A.; Dodelson, S.; Bridle, S.; Sehrish, S.; Kowalkowski, J.

    2015-06-09

    Cosmological parameter estimation is entering a new era. Large collaborations need to coordinate high-stakes analyses using multiple methods; furthermore such analyses have grown in complexity due to sophisticated models of cosmology and systematic uncertainties. In this paper we argue that modularity is the key to addressing these challenges: calculations should be broken up into interchangeable modular units with inputs and outputs clearly defined. Here we present a new framework for cosmological parameter estimation, CosmoSIS, designed to connect together, share, and advance development of inference tools across the community. We describe the modules already available in CosmoSIS, including CAMB, Planck, cosmic shear calculations, and a suite of samplers. Lastly, we illustrate it using demonstration code that you can run out-of-the-box with the installer available at http://bitbucket.org/joezuntz/cosmosis

  15. CosmoSIS: Modular cosmological parameter estimation

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

    Zuntz, J.; Paterno, M.; Jennings, E.; Rudd, D.; Manzotti, A.; Dodelson, S.; Bridle, S.; Sehrish, S.; Kowalkowski, J.

    2015-06-09

    Cosmological parameter estimation is entering a new era. Large collaborations need to coordinate high-stakes analyses using multiple methods; furthermore such analyses have grown in complexity due to sophisticated models of cosmology and systematic uncertainties. In this paper we argue that modularity is the key to addressing these challenges: calculations should be broken up into interchangeable modular units with inputs and outputs clearly defined. Here we present a new framework for cosmological parameter estimation, CosmoSIS, designed to connect together, share, and advance development of inference tools across the community. We describe the modules already available in CosmoSIS, including CAMB, Planck, cosmicmore » shear calculations, and a suite of samplers. Lastly, we illustrate it using demonstration code that you can run out-of-the-box with the installer available at http://bitbucket.org/joezuntz/cosmosis« less

  16. Analysis of Modeling Parameters on Threaded Screws.

    SciTech Connect (OSTI)

    Vigil, Miquela S.; Brake, Matthew Robert; Vangoethem, Douglas

    2015-06-01

    Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

  17. In situ acquisition of cathodic protection parameters

    SciTech Connect (OSTI)

    Baptista, W.; Costa, J.C.M. da

    1997-01-01

    Present, offshore cathodic protection (CP) design in Brazil uses parameters found in the literature and in international norms, such as: initial and average current density, coating efficiency, leaked current at the buried part of the wet Xmas tree, etc. Five data acquisition systems (DAS) were launched at the Campos Basin water in depths of 102, 290, and 975 m. The DASs were recovered after 8, 11, and 14 months, respectively. Adequate methods of data processing guaranteed the acquisition of reliable parameters for use in CP projects in seawater: initial and average current densities, anode current capacity, and polarization curves at several time intervals. The potential of {minus}800 mV{sub Ag/AgCl} is generally accepted as norm for carbon steel protection in seawater. The cathodic current density necessary to obtain this potential is extremely dependent upon environmental conditions, and the geometry and superficial condition of the submerged steel structure.

  18. Calibrated Hydrothermal Parameters, Barrow, Alaska, 2013

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

    Atchley, Adam; Painter, Scott; Harp, Dylan; Coon, Ethan; Wilson, Cathy; Liljedahl, Anna; Romanovsky, Vladimir

    2015-01-29

    A model-observation-experiment process (ModEx) is used to generate three 1D models of characteristic micro-topographical land-formations, which are capable of simulating present active thaw layer (ALT) from current climate conditions. Each column was used in a coupled calibration to identify moss, peat and mineral soil hydrothermal properties to be used in up-scaled simulations. Observational soil temperature data from a tundra site located near Barrow, AK (Area C) is used to calibrate thermal properties of moss, peat, and sandy loam soil to be used in the multiphysics Advanced Terrestrial Simulator (ATS) models. Simulation results are a list of calibrated hydrothermal parameters for moss, peat, and mineral soil hydrothermal parameters.

  19. Calibrated Hydrothermal Parameters, Barrow, Alaska, 2013

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

    Atchley, Adam; Painter, Scott; Harp, Dylan; Coon, Ethan; Wilson, Cathy; Liljedahl, Anna; Romanovsky, Vladimir

    A model-observation-experiment process (ModEx) is used to generate three 1D models of characteristic micro-topographical land-formations, which are capable of simulating present active thaw layer (ALT) from current climate conditions. Each column was used in a coupled calibration to identify moss, peat and mineral soil hydrothermal properties to be used in up-scaled simulations. Observational soil temperature data from a tundra site located near Barrow, AK (Area C) is used to calibrate thermal properties of moss, peat, and sandy loam soil to be used in the multiphysics Advanced Terrestrial Simulator (ATS) models. Simulation results are a list of calibrated hydrothermal parameters for moss, peat, and mineral soil hydrothermal parameters.

  20. Generalized REGression Package for Nonlinear Parameter Estimation

    Energy Science and Technology Software Center (OSTI)

    1995-05-15

    GREG computes modal (maximum-posterior-density) and interval estimates of the parameters in a user-provided Fortran subroutine MODEL, using a user-provided vector OBS of single-response observations or matrix OBS of multiresponse observations. GREG can also select the optimal next experiment from a menu of simulated candidates, so as to minimize the volume of the parametric inference region based on the resulting augmented data set.

  1. Surveillance of industrial processes with correlated parameters

    DOE Patents [OSTI]

    White, Andrew M.; Gross, Kenny C.; Kubic, William L.; Wigeland, Roald A.

    1996-01-01

    A system and method for surveillance of an industrial process. The system and method includes a plurality of sensors monitoring industrial process parameters, devices to convert the sensed data to computer compatible information and a computer which executes computer software directed to analyzing the sensor data to discern statistically reliable alarm conditions. The computer software is executed to remove serial correlation information and then calculate Mahalanobis distribution data to carry out a probability ratio test to determine alarm conditions.

  2. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  3. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  4. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  5. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  6. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  7. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  8. A New Universal Parameter for Superconductivity

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

    A New Universal Parameter for Superconductivity Print Scientists have been researching high-temperature (high-Tc) superconductors for decades with the goal of finding materials that express superconducting capabilities at room temperature, which would be a requirement for practical and cost-effective applications. The higher the operating temperature, the more realistic energy-saving applications such as lossless electrical transmission or magnetically levitated trains become. Scientists thought

  9. Surveillance of industrial processes with correlated parameters

    DOE Patents [OSTI]

    White, A.M.; Gross, K.C.; Kubic, W.L.; Wigeland, R.A.

    1996-12-17

    A system and method for surveillance of an industrial process are disclosed. The system and method includes a plurality of sensors monitoring industrial process parameters, devices to convert the sensed data to computer compatible information and a computer which executes computer software directed to analyzing the sensor data to discern statistically reliable alarm conditions. The computer software is executed to remove serial correlation information and then calculate Mahalanobis distribution data to carry out a probability ratio test to determine alarm conditions. 10 figs.

  10. Thermodynamic properties of liquefied petroleum gases (LPG). Interim report 15 Aug 75-31 Jan 77 (final)

    SciTech Connect (OSTI)

    Sallet, D.W.; Wu, K.F.

    1980-04-01

    The thermodynamic properties of several liquefied petroleum gases (with particular emphasis on propane) are discussed in detail. It is concluded that the widely used propane data by Stearns and George are too inconsistent and too inaccurate to be used for mass flow calculations of propane and propane mixtures through safety valves of rail tank cars. Accordingly, the thermodynamic properties of propane, propylene, n-butane, and a mixture of 65% (by mole) propane, 25% propylene, and 10% n-butane are recalculated using equations of states proposed by Benedict-Webb-Rubin (BWR) and by Starling. It is shown that Starling's equation results in thermodynamic properties which are more consistent and compare better with measured values than the BWR equation. Thermodynamic data for the four liquefied petroleum gases discussed above are calculated and presented in tabular form. In addition, predictions of pure propane mass flow rates (based upon isentropic), homogeneous equilibrium flow) are given. The influence of the thermodynamic data upon the predicted mass flow rates is demonstrated.

  11. Fundamental physics at the intensity frontier. Report of the workshop held December 2011 in Rockville, MD.

    SciTech Connect (OSTI)

    Hewett, J.L.; Weerts, H.; Brock, R.; Butler, J.N.; Casey, B.C.K.; Lu, Z.T.; Wagner, C.E.M.; Dietrich, M.R.; Djurcic, Z.; Goodman, M.; Green, J.P.; Holt, R.J.; Mueller, P.; Paley, J.; Reimer, P.; Singh, J.; Upadhye, A.

    2012-06-05

    Particle physics aims to understand the universe around us. The Standard Model of particle physics describes the basic structure of matter and forces, to the extent we have been able to probe thus far. However, it leaves some big questions unanswered. Some are within the Standard Model itself, such as why there are so many fundamental particles and why they have different masses. In other cases, the Standard Model simply fails to explain some phenomena, such as the observed matter-antimatter asymmetry in the universe, the existence of dark matter and dark energy, and the mechanism that reconciles gravity with quantum mechanics. These gaps lead us to conclude that the universe must contain new and unexplored elements of Nature. Most of particle and nuclear physics is directed towards discovering and understanding these new laws of physics. These questions are best pursued with a variety of approaches, rather than with a single experiment or technique. Particle physics uses three basic approaches, often characterized as exploration along the cosmic, energy, and intensity frontiers. Each employs different tools and techniques, but they ultimately address the same fundamental questions. This allows a multi-pronged approach where attacking basic questions from different angles furthers knowledge and provides deeper answers, so that the whole is more than a sum of the parts. A coherent picture or underlying theoretical model can more easily emerge, to be proven correct or not. The intensity frontier explores fundamental physics with intense sources and ultra-sensitive, sometimes massive detectors. It encompasses searches for extremely rare processes and for tiny deviations from Standard Model expectations. Intensity frontier experiments use precision measurements to probe quantum effects. They typically investigate very large energy scales, even higher than the kinematic reach of high energy particle accelerators. The science addresses basic questions, such as: Are there new sources of CP violation? Is there CP violation in the leptonic sector? Are neutrinos their own antiparticles? Do the forces unify? Is there a weakly coupled hidden sector that is related to dark matter? Do new symmetries exist at very high energy scales? To identify the most compelling science opportunities in this area, the workshop Fundamental Physics at the Intensity Frontier was held in December 2011, sponsored by the Office of High Energy Physics in the US Department of Energy Office of Science. Participants investigated the most promising experiments to exploit these opportunities and described the knowledge that can be gained from such a program. The workshop generated much interest in the community, as witnessed by the large and energetic participation by a broad spectrum of scientists. This document chronicles the activities of the workshop, with contributions by more than 450 authors. The workshop organized the intensity frontier science program along six topics that formed the basis for working groups: experiments that probe (i) heavy quarks, (ii) charged leptons, (iii) neutrinos, (iv) proton decay, (v) light, weakly interacting particles, and (vi) nucleons, nuclei, and atoms. The conveners for each working group included an experimenter and a theorist working in the field and an observer from the community at large. The working groups began their efforts well in advance of the workshop, holding regular meetings and soliciting written contributions. Specific avenues of exploration were identified by each working group. Experiments that study rare strange, charm, and bottom meson decays provide a broad program of measurements that are sensitive to new interactions. Charged leptons, particularly muons and taus, provide a precise probe for new physics because the Standard Model predictions for their properties are very accurate. Research at the intensity frontier can reveal CP violation in the lepton sector, and elucidate whether neutrinos are their own antiparticles. A very weakly coupled hidden-sector that may comprise the dark matter in the universe could be discovered. The search for proton decay can probe the unification of the forces with unprecedented reach and test sacrosanct symmetries to very high scales. Detecting an electric dipole moment for the neutron, or neutral atoms, could establish a clear signal for new physics, while limits on such a measurement would place severe constraints on many new theories. This workshop marked the first instance where discussion of these diverse programs was held under one roof. As a result, it was realized that this broad effort has many connections; a large degree of synergy exists between the different areas and they address similar questions. Results from one area were found to be pertinent to experiments in another domain.

  12. Time-Based Data Streams: Fundamental Concepts for a Data Resource for Streams

    SciTech Connect (OSTI)

    Beth A. Plale

    2009-10-10

    Real time data, which we call data streams, are readings from instruments, environmental, bodily or building sensors that are generated at regular intervals and often, due to their volume, need to be processed in real time. Often a single pass is all that can be made on the data, and a decision to discard or keep the instance is made on the spot. Too, the stream is for all practical purposes indefinite, so decisions must be made on incomplete knowledge. This notion of data streams has a different set of issues from a file, for instance, that is byte streamed to a reader. The file is finite, so the byte stream is becomes a processing convenience more than a fundamentally different kind of data. Through the duration of the project we examined three aspects of streaming data: the first, techniques to handle streaming data in a distributed system organized as a collection of web services, the second, the notion of the dashboard and real time controllable analysis constructs in the context of the Fermi Tevatron Beam Position Monitor, and third and finally, we examined provenance collection of stream processing such as might occur as raw observational data flows from the source and undergoes correction, cleaning, and quality control. The impact of this work is severalfold. We were one of the first to advocate that streams had little value unless aggregated, and that notion is now gaining general acceptance. We were one of the first groups to grapple with the notion of provenance of stream data also.

  13. Diamond and Hydrogenated Carbons for Advanced Batteries and Fuel Cells: Fundamental Studies and Applications.

    SciTech Connect (OSTI)

    Swain; Greg M.

    2009-04-13

    The original funding under this project number was awarded for a period 12/1999 until 12/2002 under the project title Diamond and Hydrogenated Carbons for Advanced Batteries and Fuel Cells: Fundamental Studies and Applications. The project was extended until 06/2003 at which time a renewal proposal was awarded for a period 06/2003 until 06/2008 under the project title Metal/Diamond Composite Thin-Film Electrodes: New Carbon Supported Catalytic Electrodes. The work under DE-FG02-01ER15120 was initiated about the time the PI moved his research group from the Department of Chemistry at Utah State University to the Department of Chemistry at Michigan State University. This DOE-funded research was focused on (i) understanding structure-function relationships at boron-doped diamond thin-film electrodes, (ii) understanding metal phase formation on diamond thin films and developing electrochemical approaches for producing highly dispersed electrocatalyst particles (e.g., Pt) of small nominal particle size, (iii) studying the electrochemical activity of the electrocatalytic electrodes for hydrogen oxidation and oxygen reduction and (iv) conducting the initial synthesis of high surface area diamond powders and evaluating their electrical and electrochemical properties when mixed with a Teflon binder.

  14. Center for Fundamental and Applied Research in Nanostructured and Lightweight Materials. Final Technical Summary

    SciTech Connect (OSTI)

    Mullins, Michael; Rogers, Tony; King, Julia; Keith, Jason; Cornilsen, Bahne; Allen, Jeffrey; Gilbert, Ryan; Holles, Joseph

    2010-09-28

    The core projects for this DOE-sponsored Center at Michigan Tech have focused on several of the materials problems identified by the NAS. These include: new electrode materials, enhanced PEM materials, lighter and more effective bipolar plates, and improvement of the carbon used as a current carrier. This project involved fundamental and applied research in the development and testing of lightweight and nanostructured materials to be used in fuel cell applications and for chemical synthesis. The advent of new classes of materials engineered at the nanometer level can produce materials that are lightweight and have unique physical and chemical properties. The grant was used to obtain and improve the equipment infrastructure to support this research and also served to fund seven research projects. These included: 1. Development of lightweight, thermally conductive bipolar plates for improved thermal management in fuel cells; 2. Exploration of pseudomorphic nanoscale overlayer bimetallic catalysts for fuel cells; 3. Development of hybrid inorganic/organic polymer nanocomposites with improved ionic and electronic properties; 4. Development of oriented polymeric materials for membrane applications; 5. Preparation of a graphitic carbon foam current collectors; 6. The development of lightweight carbon electrodes using graphitic carbon foams for battery and fuel cell applications; and 7. Movement of water in fuel cell electrodes.

  15. Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications

    SciTech Connect (OSTI)

    Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

    2012-01-01

    The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.

  16. Development of the design climatic data for the 1997 ASHRAE Handbook -- Fundamentals

    SciTech Connect (OSTI)

    Colliver, D.G.; Burks, T.F.; Gates, R.S.; Zhang, H.

    2000-07-01

    This paper describes the process used to revise the design weather data tables in the 1997 ASHRAE Handbook--Fundamentals. Design conditions were determined for 509 US, 134 Canadian, 339 European, 293 Asian, and 169 other worldwide locations. Thirty-three years of hourly weather data were used for approximately half of the US and all of the Canadian locations. Twelve years of data were used for the other locations. The data went through quality checking and short-term linear interpolation filling processes. Months that had sufficient data were then used in the analysis. The data were analyzed to produce annual frequency-of-occurrence design dry-bulb (DB), wet-bulb (WB), and dew-point (DP) temperatures with mean coincident values at the design conditions. A comparison with the previous design values indicated that the new dry-bulb and wet-bulb design conditions are slightly less extreme than the values previously published. However, the new design dew-point values indicate the potential for significantly more extreme dehumidification design conditions than would be found by using the old extreme dry-bulb temperature with mean coincident wet-bulb temperature. Software was also developed so users could extract the design values, cumulative frequencies, and DB/DP, DB/WB, DB/H, and DB/WS coincident matrices for 1444 locations from a CD-ROM.

  17. Development of fundamental power coupler for high-current superconducting RF cavity

    SciTech Connect (OSTI)

    Jain P.; Belomestnykh, S.; Ben-Zvi, I.; Xu, W.

    2012-05-20

    Brookhaven National Laboratory took a project of developing a 704 MHz five-cell superconducting RF cavity for high-current linacs, including Energy Recovery Linac (ERL) for planned electron-hadron collider eRHIC. The cavity will be fed by a high-power RF amplifier using a coaxial Fundamental Power Coupler (FPC), which delivers 20 kW of CW RF power to the cavity. The design of FPC is one of the important aspects as one has to take into account the heat losses dissipated on the surface of the conductor by RF fields along with that of the static heat load. Using a simple simulation model we show the temperature profile and the heat load dissipated along the coupler length. To minimize the heat load on FPC near the cavity end, a thermal intercept is required at an appropriate location on FPC. A 10 K intercept was chosen and its location optimized with our simulation code. The requirement on the helium gas flow rate for the effective heat removal from the thermal intercept is also discussed.

  18. NMR Computational Studies of Solid Acidity/Fundamental Studies of Catalysis by Solid Acids

    SciTech Connect (OSTI)

    James F. Haw

    2008-06-28

    This project focused on catalysis by zeolites and the synergy of spectroscopic characterization and theoretical modeling. In collaboration with the Waroquier group in Belgium we used state-of-the-art quantum chemical simulations on a supramolecular model of both the HZSM-5 zeolite and the co-catalytic hydrocarbon pool species and calculated a full catalytic cycle (including all rate constants) for methanol-to-olefin (MTO) catalysis involving a hydrocarbon pool species. This work not only represents the most robust computational analysis of a successful MTO route to date, but it also succeeds in tying together the many experimental clues. That work was featured on the cover of Angewandte Chemie. More recently we elucidated several unsuspected roles for formaldehyde in methanol to olefin catalysis. Formaldehyde proves to be a key species responsible for both the growth of the catalytically active hydrocarbon pool and its inevitable aging into deactivated polycyclic aromatic species. The apparent inevitability of formaldehyde formation at high temperatures, in particular in contact with active metal or metal oxide surfaces, may put some fundamental limitations on the economic potential of conversion of methanol to olefins.

  19. Understanding Irreversible Degradation of Nb3Sn Wires with Fundamental Fracture Mechanics

    SciTech Connect (OSTI)

    Zhai, Yuhu; Calzolaio, Ciro; Senatore, Carmine

    2014-08-01

    Irreversible performance degradation of advanced Nb3Sn superconducting wires subjected to transverse or axial mechanical loading is a critical issue for the design of large-scale fusion and accelerator magnets such as ITER and LHC. Recent SULTAN tests indicate that most cable-in-conduit conductors for ITER coils made of Nb3Sn wires processed by various fabrication techniques show similar performance degradation under cyclic loading. The irreversible degradation due to filament fracture and local strain accumulation in Nb3Sn wires cannot be described by the existing strand scaling law. Fracture mechanic modeling combined with X-ray diffraction imaging of filament micro-crack formation inside the wires under mechanical loading may reveal exciting insights to the wire degradation mechanisms. We apply fundamental fracture mechanics with a singularity approach to study influence of wire filament microstructure of initial void size and distribution to local stress concentration and potential crack propagation. We report impact of the scale and density of the void structure on stress concentration in the composite wire materials for crack initiation. These initial defects result in an irreversible degradation of the critical current beyond certain applied stress. We also discuss options to minimize stress concentration in the design of the material microstructure for enhanced wire performance for future applications.

  20. Cholesterics of colloidal helices: Predicting the macroscopic pitch from the particle shape and thermodynamic state

    SciTech Connect (OSTI)

    Dussi, Simone Dijkstra, Marjolein; Belli, Simone; Roij, René van

    2015-02-21

    Building a general theoretical framework to describe the microscopic origin of macroscopic chirality in (colloidal) liquid crystals is a long-standing challenge. Here, we combine classical density functional theory with Monte Carlo calculations of virial-type coefficients to obtain the equilibrium cholesteric pitch as a function of thermodynamic state and microscopic details. Applying the theory to hard helices, we observe both right- and left-handed cholesteric phases that depend on a subtle combination of particle geometry and system density. In particular, we find that entropy alone can even lead to a (double) inversion in the cholesteric sense of twist upon changing the packing fraction. We show how the competition between single-particle properties (shape) and thermodynamics (local alignment) dictates the macroscopic chiral behavior. Moreover, by expanding our free-energy functional, we are able to assess, quantitatively, Straley’s theory of weak chirality, which is used in several earlier studies. Furthermore, by extending our theory to different lyotropic and thermotropic liquid-crystal models, we analyze the effect of an additional soft interaction on the chiral behavior of the helices. Finally, we provide some guidelines for the description of more complex chiral phases, like twist-bend nematics. Our results provide new insights into the role of entropy in the microscopic origin of this state of matter.

  1. A spreadsheet-coupled SOLGAS: A computerized thermodynamic equilibrium calculation tool. Revision 1

    SciTech Connect (OSTI)

    Trowbridge, L.D.; Leitnaker, J.M.

    1995-07-01

    SOLGAS, an early computer program for calculating equilibrium in a chemical system, has been made more user-friendly, and several ``bells and whistles`` have been added. The necessity to include elemental species has been eliminated. The input of large numbers of starting conditions has been automated. A revised spreadsheet-based format for entering data, including non-ideal binary and ternary mixtures, simplifies and reduces chances for error. Calculational errors by SOLGAS are flagged, and several programming errors are corrected. Auxiliary programs are available to assemble and partially automate plotting of large amounts of data. Thermodynamic input data can be changed on line. The program can be operated with or without a co-processor. Copies of the program, suitable for the IBM-PC or compatibles with at least 384 bytes of low RAM, are available from the authors. This user manual contains appendices with examples of the use of SOLGAS. These range from elementary examples, such as, the relationships among water, ice, and water vapor, to more complex systems: phase diagram calculation of UF{sub 4} and UF{sub 6} system; burning UF{sub 4} in fluorine; thermodynamic calculation of the Cl-F-O-H system; equilibria calculations in the CCl{sub 4}--CH{sub 3}OH system; and limitations applicable to aqueous solutions. An appendix also contains the source code.

  2. Role of electronic excitation on thermodynamic and transport properties of argon and argon-hydrogen plasmas

    SciTech Connect (OSTI)

    Singh, Kuldip; Singh, Gurpreet; Sharma, Rohit

    2010-07-15

    Thermodynamic and electron transport properties of the argon and argon-hydrogen plasmas have been calculated under the local thermodynamic equilibrium conditions in temperature range of 10 000-40 000 K over the wide range of pressures. Electronic excitation affects strongly these properties especially at high pressures. The inclusion of electronically excited states (EES) in relevant partition function influences the internal contribution to frozen and total specific heat for argon and argon-hydrogen plasma and it has been observed that although the total specific heat of argon plasma is less than that of hydrogen plasma, yet its internal contribution is more. Compensation between different contributions to total specific heat (by including and neglecting EES) occurring in hydrogen plasmas at low pressures has not been observed in argon and argon-hydrogen plasmas. As electron transport properties strongly depend upon the degree of ionization, therefore larger relative errors are found for these properties with and without EES, and in contrast to hydrogen plasma there exist a dominance of electron-atom cross section at low temperatures and EES dominance at intermediate temperatures.

  3. Thermodynamic constitutive model for load-biased thermal cycling test of shape memory alloy

    SciTech Connect (OSTI)

    Young, Sung; Nam, Tae-Hyun

    2013-12-15

    Graphical abstract: - Highlights: Thermodynamic calculation model for martensitic transformation of shape memory alloy was proposed. Evolution of the self-accommodation was considered independently by a rate-dependent kinetic equation. Finite element calculation was conducted for B2B19? transformation of Ti44.5Ni5Cu0.5 V (at.%). Three-dimensional numerical results predict the macroscopic strain under bias loading accurately. - Abstract: This paper presents a three-dimensional calculation model for martensitic phase transformation of shape memory alloy. Constitutive model based on thermodynamic theory was provided. The average behavior was accounted for by considering the volume fraction of each martensitic variant in the material. Evolution of the volume fraction of each variant was determined by a rate-dependent kinetic equation. We assumed that nucleation rate is faster for the self-accommodation than for the stress-induced variants. Three-dimensional finite element analysis was conducted and the results were compared with the experimental data of Ti44.5Ni5Cu0.5 V (at.%) alloy under bias loading.

  4. Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology

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

    Duan, Yuhua

    2015-10-15

    Because the current technologies for capturing CO2 are still too energy intensive, new materials must be developed that can capture CO2 reversibly with acceptable energy costs. At a given CO2 pressure, the turnover temperature (Tt) of the reaction of an individual solid that can capture CO2 is fixed. Such Tt may be outside the operating temperature range (ΔTo) for a practical capture technology. To adjust Tt to fit the practical ΔTo, in this study, three scenarios of mixing schemes are explored by combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations. Our calculated resultsmore » demonstrate that by mixing different types of solids, it’s possible to shift Tt to the range of practical operating temperature conditions. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the mixed solids of interest, we were able to identify the mixing ratios of two or more solids to form new sorbent materials for which lower capture energy costs are expected at the desired pressure and temperature conditions.« less

  5. The thermodynamic properties of hydrated γ-Al{sub 2}O{sub 3} nanoparticles

    SciTech Connect (OSTI)

    Spencer, Elinor C.; Ross, Nancy L.; Huang, Baiyu; Woodfield, Brian F.; Parker, Stewart F.; Kolesnikov, Alexander I.

    2013-12-28

    In this paper we report a combined calorimetric and inelastic neutron scattering (INS) study of hydrated γ-Al{sub 2}O{sub 3} (γ-alumina) nanoparticles. These complementary techniques have enabled a comprehensive evaluation of the thermodynamic properties of this technological and industrially important metal oxide to be achieved. The isobaric heat capacity (C{sub p}) data presented herein provide further critical insights into the much-debated chemical composition of γ-alumina nanoparticles. Furthermore, the isochoric heat capacity (C{sub v}) of the surface water, which is so essential to the stability of all metal-oxides at the nanoscale, has been extracted from the high-resolution INS data and differs significantly from that of ice‑Ih due to the dominating influence of strong surface-water interactions. This study also encompassed the analysis of four γ-alumina samples with differing pore diameters [4.5 (1), 13.8 (2), 17.9 (3), and 27.2 nm (4)], and the results obtained allow us to unambiguously conclude that the water content and pore size have no influence on the thermodynamic behaviour of hydrated γ-alumina nanoparticles.

  6. Evaluation of the thermodynamic properties of hydrated metal oxide nanoparticles by INS techniques

    SciTech Connect (OSTI)

    Spencer, Elinor; Ross, Dr. Nancy; Parker, Stewart F.; Kolesnikov, Alexander I

    2013-01-01

    In this contribution we will present a detailed methodology for the elucidation of the following aspects of the thermodynamic properties of hydrated metal oxide nanoparticles from high-resolution, low-temperature inelastic neutron scattering (INS) data: (i) the isochoric heat capacity and entropy of the hydration layers both chemi- and physisorbed to the particle surface; (ii) the magnetic contribution to the heat capacity of the nanoparticles. This will include the calculation of the vibrational density of states (VDOS) from the raw INS spectra, and the subsequent extraction of the thermodynamic data from the VDOS. This technique will be described in terms of a worked example namely, cobalt oxide (Co3O4 and CoO). To complement this evaluation of the physical properties of metal oxide nanoparticle systems, we will emphasise the importance of high-resolution, high-energy INS for the determination of the structure and dynamics of the water species, namely molecular (H2O) and dissociated water (OH, hydroxyl), confined to the oxide surfaces. For this component of the chapter we will focus on INS investigations of hydrated isostructural rutile (a-TiO2) and cassiterite (SnO2) nanoparticles. We will complete this discussion of nanoparticle analysis by including an appraisal of the INS instrumentation employed in such studies with particular focus on TOSCA [ISIS, Rutherford Appleton Laboratory (RAL), U.K.] and the newly developed spectrometer SEQUOIA [SNS, Oak Ridge National Laboratory (ORNL), U.S.A].

  7. Microwave-induced thermoacoustic effect in dielectrics and its coupling to external medium-A thermodynamical formulation

    SciTech Connect (OSTI)

    Guo, T.C.; Guo, W.W.; Larsen, L.E.

    1984-08-01

    A thorough formulation of electromagnetic wave interaction with biological systems is presented. The thermodynamic process of the microwave-induced thermoacoustic generation is clearly defined. Couplings of the acoustic and thermal energies to the surrounding medium are included through consideration of discontinuities of thermodynamical variables and microwave exposure. Contrary to prior analyses, it is shown that acoustic waves may be generated by pulsed microwaves, even in the absence of inhomogeneity of microwave absorption, owing to discontinuities of thermodynamical variables and microwave exposure conditions across the interface. General equations for the thermoacoustic waves are derived, and the validity of the first-order linear approximation is estimated in terms of its percentage error. For a system with water as the absorbing dielectric interfacing with air of 1 atmosphere pressure, the first-order approximation becomes invalid for a peak specific absorption rate greater than 13 kW/gm.

  8. Fundamental to the Cloud Land Surface Interaction Campaign (CLASIC) is understanding the relationships of the atmosphere and the land surface

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

    with emphasis on the nature of the supercritical fluid-mineral interface. (Technical Report) | SciTech Connect Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface. Citation Details In-Document Search Title: Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface. In the supercritical CO2-water-mineral

  9. Study of Engine Operating Parameter Effects on GDI Engine Particle...

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

    Study of Engine Operating Parameter Effects on GDI Engine Particle-Number Emissions Study of Engine Operating Parameter Effects on GDI Engine Particle-Number Emissions Results show ...

  10. Parameter Assignments for Spectral Gamma-Ray Borehole Calibration...

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

    Parameter Assignments for Spectral Gamma-Ray Borehole Calibration Models (April 1984) Parameter Assignments for Spectral Gamma-Ray Borehole Calibration Models (April 1984) ...

  11. Key Parameters Affecting DPF Performance Degradation and Impact...

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

    Parameters Affecting DPF Performance Degradation and Impact on Lifetime Fuel Economy Key Parameters Affecting DPF Performance Degradation and Impact on Lifetime Fuel Economy ...

  12. V-162: Apache Struts "ParameterInterceptor" Security Bypass Vulnerabil...

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

    2: Apache Struts "ParameterInterceptor" Security Bypass Vulnerability V-162: Apache Struts "ParameterInterceptor" Security Bypass Vulnerability May 23, 2013 - 6:00am Addthis...

  13. A Systematic Investigation of Parameters Affecting Diesel NOx...

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

    A Systematic Investigation of Parameters Affecting Diesel NOx Adsorber Catalyst Performance A Systematic Investigation of Parameters Affecting Diesel NOx Adsorber Catalyst ...

  14. Investigation of critical parameters in Li-ion battery electrodes...

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

    critical parameters in Li-ion battery electrodes Investigation of critical parameters in Li-ion battery electrodes 2011 DOE Hydrogen and Fuel Cells Program, and Vehicle ...

  15. Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride

    SciTech Connect (OSTI)

    Dunning, Thom H. Takeshita, Tyler Y.; Xu, Lu T.

    2015-01-21

    Formation of a bond between a second ligand and a molecule with a recoupled pair bond results in a recoupled pair bond dyad. We examine the recoupled pair bond dyads in the a{sup 3}B{sub 1} states of CF{sub 2} and SF{sub 2}, which are formed by the addition of a fluorine atom to the a{sup 4}?{sup ?} states of CF and SF, both of which possess recoupled pair bonds. The two dyads are very different. In SF{sub 2}, the second FSF bond is very strong (D{sub e} = 106.3 kcal/mol), the bond length is much shorter than that in the SF(a{sup 4}?{sup ?}) state (1.666 versus 1.882 ), and the three atoms are nearly collinear (?{sub e} = 162.7) with only a small barrier to linearity (0.4 kcal/mol). In CF{sub 2}, the second FCF bond is also very strong (D{sub e} = 149.5 kcal/mol), but the bond is only slightly shorter than that in the CF(a{sup 4}?{sup ?}) state (1.314 versus 1.327 ), and the molecule is strongly bent (?{sub e} = 119.0) with an 80.5 kcal/mol barrier to linearity. The a{sup 3}B{sub 1} states of CF{sub 2} and SF{sub 2} illustrate the fundamental differences between recoupled pair bond dyads formed from 2s and 3p lone pairs.

  16. Understanding Fundamental Material Degradation Processes in High Temperature Aggressive Chemomechanical Environments

    SciTech Connect (OSTI)

    Stubbins, James; Gewirth, Andrew; Sehitoglu, Huseyin; Sofronis, Petros; Robertson, Ian

    2014-01-16

    The objective of this project is to develop a fundamental understanding of the mechanisms that limit materials durability for very high-temperature applications. Current design limitations are based on material strength and corrosion resistance. This project will characterize the interactions of high-temperature creep, fatigue, and environmental attack in structural metallic alloys of interest for the very high-temperature gas-cooled reactor (VHTR) or Next–Generation Nuclear Plant (NGNP) and for the associated thermo-chemical processing systems for hydrogen generation. Each of these degradation processes presents a major materials design challenge on its own, but in combination, they can act synergistically to rapidly degrade materials and limit component lives. This research and development effort will provide experimental results to characterize creep-fatigue-environment interactions and develop predictive models to define operation limits for high-temperature structural material applications. Researchers will study individually and in combination creep-fatigue-environmental attack processes in Alloys 617, 230, and 800H, as well as in an advanced Ni-Cr oxide dispersion strengthened steel (ODS) system. For comparison, the study will also examine basic degradation processes in nichrome (Ni-20Cr), which is a basis for most high-temperature structural materials, as well as many of the superalloys. These materials are selected to represent primary candidate alloys, one advanced developmental alloy that may have superior high-temperature durability, and one model system on which basic performance and modeling efforts can be based. The research program is presented in four parts, which all complement each other. The first three are primarily experimental in nature, and the last will tie the work together in a coordinated modeling effort. The sections are (1) dynamic creep-fatigue-environment process, (2) subcritical crack processes, (3) dynamic corrosion – crack initiation processes, and (4) modeling.

  17. Hydrogen Fuel Cells and Storage Technology: Fundamental Research for Optimization of Hydrogen Storage and Utilization

    SciTech Connect (OSTI)

    Perret, Bob; Heske, Clemens; Nadavalath, Balakrishnan; Cornelius, Andrew; Hatchett, David; Bae, Chusung; Pang, Tao; Kim, Eunja; Hemmers, Oliver

    2011-03-28

    Design and development of improved low-cost hydrogen fuel cell catalytic materials and high-capacity hydrogenn storage media are paramount to enabling the hydrogen economy. Presently, effective and durable catalysts are mostly precious metals in pure or alloyed form and their high cost inhibits fuel cell applications. Similarly, materials that meet on-board hydrogen storage targets within total mass and volumetric constraints are yet to be found. Both hydrogen storage performance and cost-effective fuel cell designs are intimately linked to the electronic structure, morphology and cost of the chosen materials. The FCAST Project combined theoretical and experimental studies of electronic structure, chemical bonding, and hydrogen adsorption/desorption characteristics of a number of different nanomaterials and metal clusters to develop better fundamental understanding of hydrogen storage in solid state matrices. Additional experimental studies quantified the hydrogen storage properties of synthesized polyaniline(PANI)/Pd composites. Such conducting polymers are especially interesting because of their high intrinsic electron density and the ability to dope the materials with protons, anions, and metal species. Earlier work produced contradictory results: one study reported 7% to 8% hydrogen uptake while a second study reported zero hydrogen uptake. Cost and durability of fuel cell systems are crucial factors in their affordability. Limits on operating temperature, loss of catalytic reactivity and degradation of proton exchange membranes are factors that affect system durability and contribute to operational costs. More cost effective fuel cell components were sought through studies of the physical and chemical nature of catalyst performance, characterization of oxidation and reduction processes on system surfaces. Additional development effort resulted in a new hydrocarbon-based high-performance sulfonated proton exchange membrane (PEM) that can be manufactured at low cost and accompanied by improved mechanical and thermal stability.

  18. THE FUNDAMENTAL PLANE OF MASSIVE QUIESCENT GALAXIES OUT TO z ? 2

    SciTech Connect (OSTI)

    Van de Sande, Jesse; Franx, Marijn; Kriek, Mariska; Bezanson, Rachel; Van Dokkum, Pieter G.

    2014-10-01

    The Fundamental Plane (FP) of early-type galaxies, relating the effective radius, velocity dispersion, and surface brightness, has long been recognized as a unique tool for analyzing galaxy structure and evolution. With the discovery of distant quiescent galaxies and the introduction of high sensitivity near-infrared spectrographs, it is now possible to explore the FP out to z ? 2. In this Letter we study the evolution of the FP out to z ? 2 using kinematic measurements of massive quiescent galaxies (M {sub *} > 10{sup 11} M {sub ?}). We find preliminary evidence for the existence of an FP out to z ? 2. The scatter of the FP, however, increases from z ? 0 to z ? 2, even when taking into account the larger measurement uncertainties at higher redshifts. We find a strong evolution of the zero point from z ? 2 to z ? 0: ?log{sub 10} M/L{sub g} ?( 0.49 0.03)z. In order to assess whether our spectroscopic sample is representative of the early-type galaxy population at all redshifts, we compare their rest-frame gz colors with those from a larger mass complete sample of quiescent galaxies. At z > 1 we find that the spectroscopic sample is bluer. We use the color offsets to estimate a mass-to-light ratio (M/L) correction. The implied FP zero point evolution after correction is significantly smaller: ?log{sub 10} M/L{sub g} ?( 0.39 0.02)z. This is consistent with an apparent formation redshift of z{sub form}=6.62{sub ?1.44}{sup +3.19} for the underlying population, ignoring the effects of progenitor bias. A more complete spectroscopic sample is required at z ? 2 to properly measure the M/L evolution from the FP evolution.

  19. Determining Supersymmetric Parameters With Dark Matter Experiments

    SciTech Connect (OSTI)

    Hooper, Dan; Taylor, Andrew M.; /Oxford U.

    2006-07-01

    In this article, we explore the ability of direct and indirect dark matter experiments to not only detect neutralino dark matter, but to constrain and measure the parameters of supersymmetry. In particular, we explore the relationship between the phenomenological quantities relevant to dark matter experiments, such as the neutralino annihilation and elastic scattering cross sections, and the underlying characteristics of the supersymmetric model, such as the values of {mu} (and the composition of the lightest neutralino), m{sub A} and tan {beta}. We explore a broad range of supersymmetric models and then focus on a smaller set of benchmark models. We find that by combining astrophysical observations with collider measurements, {mu} can often be constrained far more tightly than it can be from LHC data alone. In models in the A-funnel region of parameter space, we find that dark matter experiments can potentially determine m{sub A} to roughly {+-}100 GeV, even when heavy neutral MSSM Higgs bosons (A, H{sub 1}) cannot be observed at the LHC. The information provided by astrophysical experiments is often highly complementary to the information most easily ascertained at colliders.

  20. Elastic anisotropy, vibrational, and thermodynamic properties of U{sub 2}Ti intermetallic compound with AlB{sub 2}-type structure under high pressure up to 100 GPa

    SciTech Connect (OSTI)

    Yang, Jinwen; Gao, Tao; Liu, Benqiong; Sun, Guangai; Chen, Bo

    2015-03-28

    Structural, elastic anisotropy, dynamical, and thermodynamic properties of U{sub 2}Ti have been studied by employing density functional theory and density functional perturbative theory. The optimized lattice parameters a, c, unit volume V, bulk modulus B, and bond lengths d{sub U-U}, d{sub U-Ti} of U{sub 2}Ti are in favorable agreement with the available experimental data and other theoretical values. The elastic constants under pressure were obtained using “energy-strain” method. The polycrystalline modulus, Poisson's ratio, brittle/ductile characteristics, Debye temperature and the integration of elastic wave velocities over different directions, and hardness under pressure are also evaluated successfully. The anisotropy of the directional bulk modulus and the Young's modulus is systematically predicted for the first time. It turns out that U{sub 2}Ti should be stabilized mechanically up to 100 GPa, this compound just possesses slightly elastic anisotropy at zero pressure; however, the anisotropy becomes more and more significant with the increasing pressure. In particular, the phonon dispersion curves and phonon density of state under pressure are reported for the first time. The Raman and infrared-active phonon modes at Γ point are further assigned. Our results indicate that U{sub 2}Ti is also stable dynamically up to 100 GPa. Additionally, within the calculated phonon density of states, the thermodynamic properties are predicted.

  1. Development of process parameters for 22 nm PMOS using 2-D analytical modeling

    SciTech Connect (OSTI)

    Maheran, A. H. Afifah; Menon, P. S.; Shaari, S.; Ahmad, I.; Faizah, Z. A. Noor

    2015-04-24

    The complementary metal-oxide-semiconductor field effect transistor (CMOSFET) has become major challenge to scaling and integration. Innovation in transistor structures and integration of novel materials are necessary to sustain this performance trend. CMOS variability in the scaling technology becoming very important concern due to limitation of process control; over statistically variability related to the fundamental discreteness and materials. Minimizing the transistor variation through technology optimization and ensuring robust product functionality and performance is the major issue.In this article, the continuation study on process parameters variations is extended and delivered thoroughly in order to achieve a minimum leakage current (I{sub LEAK}) on PMOS planar transistor at 22?nm gate length. Several device parameters are varies significantly using Taguchi method to predict the optimum combination of process parameters fabrication. A combination of high permittivity material (high-k) and metal gate are utilized accordingly as gate structure where the materials include titanium dioxide (TiO{sub 2}) and tungsten silicide (WSi{sub x}). Then the L9 of the Taguchi Orthogonal array is used to analyze the device simulation where the results of signal-to-noise ratio (SNR) of Smaller-the-Better (STB) scheme are studied through the percentage influences of the process parameters. This is to achieve a minimum I{sub LEAK} where the maximum predicted I{sub LEAK} value by International Technology Roadmap for Semiconductors (ITRS) 2011 is said to should not above 100 nA/m. Final results shows that the compensation implantation dose acts as the dominant factor with 68.49% contribution in lowering the devices leakage current. The absolute process parameters combination results in I{sub LEAK} mean value of 3.96821 nA/m where is far lower than the predicted value.

  2. Development of microbial-enzyme-mediated decomposition model parameters through steady-state and dynamic analyses

    SciTech Connect (OSTI)

    Wang, Gangsheng; Post, Wilfred M; Mayes, Melanie

    2013-01-01

    We developed a Microbial-ENzyme-mediated Decomposition (MEND) model, based on the Michaelis-Menten kinetics, that describes the dynamics of physically defined pools of soil organic matter (SOC). These include particulate, mineral-associated, dissolved organic matter (POC, MOC, and DOC, respectively), microbial biomass, and associated exoenzymes. The ranges and/or distributions of parameters were determined by both analytical steady-state and dynamic analyses with SOC data from the literature. We used an improved multi-objective parameter sensitivity analysis (MOPSA) to identify the most important parameters for the full model: maintenance of microbial biomass, turnover and synthesis of enzymes, and carbon use efficiency (CUE). The model predicted an increase of 2 C (baseline temperature =12 C) caused the pools of POC-Cellulose, MOC, and total SOC to increase with dynamic CUE and decrease with constant CUE, as indicated by the 50% confidence intervals. Regardless of dynamic or constant CUE, the pool sizes of POC, MOC, and total SOC varied from 8% to 8% under +2 C. The scenario analysis using a single parameter set indicates that higher temperature with dynamic CUE might result in greater net increases in both POC-Cellulose and MOC pools. Different dynamics of various SOC pools reflected the catalytic functions of specific enzymes targeting specific substrates and the interactions between microbes, enzymes, and SOC. With the feasible parameter values estimated in this study, models incorporating fundamental principles of microbial-enzyme dynamics can lead to simulation results qualitatively different from traditional models with fast/slow/passive pools.

  3. Thermodynamic data of Ba{sub 0.6}Sr{sub 0.4}Co{sub 0.8}Fe{sub 0.2}O{sub 3−δ} SOFC cathode material

    SciTech Connect (OSTI)

    Botea-Petcu, A.; Tanasescu, S.; Varazashvili, V.; Lejava, N.; Machaladze, T.; Khundadze, M.; Maxim, F.; Teodorescu, F.; Martynczuk, J.; Yáng, Z.; Gauckler, L.J.

    2014-09-15

    Graphical abstract: Partial molar energy of oxygen dissolution (ΔG{sup −}{sub O{sub 2}}) and equilibrium partial pressure of oxygen (log⁡p{sub O{sub 2}}) of perovskite material with the composition Ba{sub 0.6}Sr{sub 0.4}Co{sub 0.8}Fe{sub 0.2}O{sub 3−δ} as a function of temperature. - Highlights: • We report relevant data for thermodynamic stability of Ba{sub 0.6}Sr{sub 0.4}Co{sub 0.8}Fe{sub 0.2}O{sub 3−δ} perovskite compound. • Temperature of structural transformations related to the charge compensation of the material system is evidenced. • The results are discussed based on the properties-defect structure relationship. - Abstract: The compound Ba{sub 0.6}Sr{sub 0.4}Co{sub 0.8}Fe{sub 0.2}O{sub 3−δ} with perovskite structure has been studied focusing mainly on the thermodynamic stability in correlation to the change in the oxygen stoichiometry. The thermochemical behavior has been investigated from room temperature to 1300 K by thermal gravimetry and differential thermal analysis in air and by calorimetry in scanning mode in Argon. The temperature dependence of enthalpy (ΔH{sup T}{sub 298}) in the temperature range of 300–900 K was measured by drop calorimetry. Thermodynamic properties represented by the relative partial molar free energies, enthalpies and entropies of oxygen dissolution in the perovskite phase, as well as the equilibrium partial pressures of oxygen have been obtained in the temperature range of 823–1273 K using solid electrolyte electrochemical cells (EMF). The influence of the oxygen stoichiometry on the thermodynamic properties was examined using a coulometric titration technique coupled with EMF measurements. The results are discussed based on the strong correlation between the energetic parameters and the charge compensation of the material system.

  4. FY-2011 Status Report for Thermodynamics and Kinetics of Advanced Separations Systems

    SciTech Connect (OSTI)

    Leigh R. Martin; Peter R. Zalupski; Travis S. Grimes

    2011-09-01

    This report presents a summary of the work performed in the area of thermodynamics and kinetics of advanced separations systems under the Fuel Cycle Research and Development (FCR&D) program during FY 2011 at the INL. On the thermodynamic front, investigations of liquid-liquid distribution of lanthanides at TALSPEAK-related conditions continued in FY11. It has been determined that a classical ion-exchanging phase transfer mechanism, where three HDEHP dimers solvate the metal ion in the organic phase, dominates metal extraction for systems that contain up to 0.1 M free lactate in solution. The correct graphical interpretation of the observed data in those regions relied on incorporating corrections for non-ideal behavior of HDEHP dimer in aliphatic diluents as well as sodium extraction equilibria. When aqueous conditions enter the complex regions of high lactate concentrations, slope analysis is no longer possible. When normalized metal distribution ratios were studied along the increasing concentration of free lactate, a slope of -1 was apparent. Such dependency either indicates aqueous complexing competition from lactate, or, a more likely scenario, a participation of lactate in the extracted metal complex. This finding agrees with our initial assessment of postulated changes in the extraction mechanism as a source of the lactate-mediated loss of extraction efficiency. The observed shape in the lanthanide distribution curve in our studies of TALSPEAK systems was the same for solutions containing no lactate or 2.3 M lactate. As such we may conclude that the mechanism of phase transfer is not altered dramatically and remains similarly sensitive to effective charge density of the metal ion. In addition to these thermodynamics studies, this report also summarizes the first calorimetric determination of heat of extraction of 248Cm in a bi-phasic system. The heat of extraction measured by isothermal titration calorimetry is compared to that determined using van't Hoff calculations. Further investigations on the kinetics of extraction in TALSPEAK with macro quantities of lanthanides present in the initial aqueous phase composition have been performed. These results have been summarized and compared to previous work performed for FCR&D. In addition, the effects of HDEHP concentration in the organic phase on europium extraction have been studied.

  5. Thermodynamic behavior of high-T sub c oxide systems via EMF and related measurements

    SciTech Connect (OSTI)

    Tetenbaum, M.; Tumidajaski, P.; Bloom, I.D.; Brown, D.L.; Blander, M.

    1991-01-01

    EMF measurements of oxygen fugacities as a function of stoichiometry have been made in the YBa{sub 2}Cu{sub 3}O{sub x}, and NdBa{sub 2}Cu{sub 3}O{sub x}, and Nd{sub 1.81}Ce{sub 0.19}CuO{sub x} superconducting systems in the temperature range 400--750{degree}C by means of an oxygen titration technique with an yttria-stabilized zirconia electrolyte. The object of our current measurements is to investigate the effect of ionic size of Y, Gd and Nd on the thermodynamic behavior and structural transition in the LnBa{sub 2}Cu{sub 3}O{sub x} system. The shape of the 400{degree}C isotherm for NdBa{sub 2}Cu{sub 3}O{sub x} suggests the presence of a miscibility gap at lower temperatures, at values of x that are higher than those in the YBa{sub 2}Cu{sub 3}O{sub x} system. The locations of the miscibility gaps are consistent with the effects of ionic radii on the composition dependence of {Tc} for these systems. Our results explain the two plateaus in measured value of {Tc} as a function of composition for the YBa{sub 2}Cu{sub 3}O{sub x} system and appear to be consistent with the less pronounced {Tc} plateaus found for the NdBa{sub 2}Cu{sub 3}O{sub x} system higher stoichiometry values. For a given oxygen stoichiometry, partial pressures of oxygen above NdBa{sub 2}Cu{sub 3}O{sub x} are higher than for the YBa{sub 2}Cu{sub 3}O{sub x} system in accord with calculated partial molar thermodynamic quantities. The results of limited measurements on the n-type (electron-doped) superconducting Nd{sub 1.81}Ce{sub 0.19}CuO{sub x} system will be presented. A thermodynamic assessment and intercomparison of our oxygen partial pressure measurements with the results of other measurements will be presented. 34 refs., 9 figs., 1 tab.

  6. Parameter monitoring compensation system and method

    DOE Patents [OSTI]

    Barkman, William E.; Babelay, Edwin F.; DeMint, Paul D.; Hebble, Thomas L.; Igou, Richard E.; Williams, Richard R.; Klages, Edward J.; Rasnick, William H.

    1995-01-01

    A compensation system for a computer-controlled machining apparatus having a controller and including a cutting tool and a workpiece holder which are movable relative to one another along preprogrammed path during a machining operation utilizes sensors for gathering information at a preselected stage of a machining operation relating to an actual condition. The controller compares the actual condition to a condition which the program presumes to exist at the preselected stage and alters the program in accordance with detected variations between the actual condition and the assumed condition. Such conditions may be related to process parameters, such as a position, dimension or shape of the cutting tool or workpiece or an environmental temperature associated with the machining operation, and such sensors may be a contact or a non-contact type of sensor or a temperature transducer.

  7. Parameter monitoring compensation system and method

    DOE Patents [OSTI]

    Barkman, W.E.; Babelay, E.F.; DeMint, P.D.; Hebble, T.L.; Igou, R.E.; Williams, R.R.; Klages, E.J.; Rasnick, W.H.

    1995-02-07

    A compensation system is described for a computer-controlled machining apparatus having a controller and including a cutting tool and a workpiece holder which are movable relative to one another along a preprogrammed path during a machining operation. It utilizes sensors for gathering information at a preselected stage of a machining operation relating to an actual condition. The controller compares the actual condition to a condition which the program presumes to exist at the preselected stage and alters the program in accordance with detected variations between the actual condition and the assumed condition. Such conditions may be related to process parameters, such as a position, dimension or shape of the cutting tool or workpiece or an environmental temperature associated with the machining operation, and such sensors may be a contact or a non-contact type of sensor or a temperature transducer. 7 figs.

  8. Fundamental Studies of the Durability of Materials for Interconnects in Solid Oxide Fuel Cells

    SciTech Connect (OSTI)

    Frederick S. Pettit; Gerald H. Meier

    2006-06-30

    Ferritic stainless steels are a leading candidate material for use as an SOFC interconnect, but have the problem of forming volatile chromia species that lead to cathode poisoning. This project has focused both on optimization of ferritic alloys for SOFC applications and evaluating the possibility of using alternative materials. The initial efforts involved studying the oxidation behavior of a variety of chromia-forming ferritic stainless steels in the temperature range 700-900 C in atmospheres relevant to solid oxide fuel cell operation. The alloys exhibited a wide variety of oxidation behavior based on composition. A method for reducing the vaporization is to add alloying elements that lead to the formation of a thermally grown oxide layer over the protective chromia. Several commercial steels form manganese chromate on the surface. This same approach, combined with observations of TiO{sub 2} overlayer formation on the chromia forming, Ni-based superalloy IN 738, has resulted in the development of a series of Fe-22 Cr-X Ti alloys (X=0-4 wt%). Oxidation testing has indicated that this approach results in significant reduction in chromia evaporation. Unfortunately, the Ti also results in accelerated chromia scale growth. Fundamental thermo-mechanical aspects of the durability of solid oxide fuel cell (SOFC) interconnect alloys have also been investigated. A key failure mechanism for interconnects is the spallation of the chromia scale that forms on the alloy, as it is exposed to fuel cell environments. Indentation testing methods to measure the critical energy release rate (Gc) associated with the spallation of chromia scale/alloy systems have been evaluated. This approach has been used to evaluate the thermomechanical stability of chromia films as a function of oxidation exposure. The oxidation of pure nickel in SOFC environments was evaluated using thermogravimetric analysis (TGA) to determine the NiO scaling kinetics and a four-point probe was used to measure the area-specific resistance (ASR) to estimate the electrical degradation of the interconnect. In addition to the baseline study of pure nickel, steps were taken to decrease the ASR through alloying and surface modifications. Finally, high conductivity composite systems, consisting of nickel and silver, were studied. These systems utilize high conductivity silver pathways through nickel while maintaining the mechanical stability that a nickel matrix provides.

  9. Fundamental studies of energy-and hole/electron- transfer in hydroporphyrin architectures

    SciTech Connect (OSTI)

    Bocian, David F.

    2014-08-20

    The long-term objective of the Bocian/Holten/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten group), and electrochemical, electron paramagnetic resonance, and resonance Raman studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (1) Determination of the rates of ground-state hole/electron transfer between (hydro)porphyrins in multipigment arrays as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (2) Examination of excited-state energy transfer among hydroporphyrins in multipigment arrrays, including both pairwise and non-adjacent transfer, with a chief aim to identify the relative contributions of through-space (Förster) and through-bond (Dexter) mechanisms of energy transfer, including the roles of site of linker connection and frontier molecular orbital composition. (3) Elucidation of the role of substituents in tuning the spectral and electronic properties of bacteriochlorins, with a primary aim of learning how to shift the long-wavelength absorption band deeper into the near-infrared region. (4) Continued development of the software package PhotochemCAD for spectral manipulations and calculations through the compilation of a database of spectra for naturally occurring and synthetic hydroporphyrins. The availability of such data should augment efforts in the design of light-harvesting systems where spectral coverage in the red and near-infrared regions is desired. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and characterization.

  10. Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach

    SciTech Connect (OSTI)

    Duvail, Magali Zemb, Thomas; Dufrche, Jean-Franois; Arleth, Lise

    2014-04-28

    The thermodynamics and structural properties of flexible and rigid nonionic water/oil/surfactant microemulsions have been investigated using a two level-cut Gaussian random field method based on the Helfrich formalism. Ternary stability diagrams and scattering spectra have been calculated for different surfactant rigidities and spontaneous curvatures. A more important contribution of the Gaussian elastic constants compared to the bending one is observed on the ternary stability diagrams. Furthermore, influence of the spontaneous curvature of the surfactant points out a displacement of the instability domains which corresponds to the difference between the spontaneous and effective curvatures. We enlighten that a continuous transition from a connected water in oil droplets to a frustrated locally lamellar (oil in water in oil droplets) microstructure is found to occur when increasing the temperature for an oil-rich microemulsion. This continuous transition translated in a shift in the scattering functions, points out that the phase inversion phenomenon occurs by a coalescence of the water droplets.

  11. Carbothermic Synthesis of 820 m UN Kernels: Literature Review, Thermodynamics, Analysis, and Related Experiments

    SciTech Connect (OSTI)

    Lindemer, Terrence; Voit, Stewart L; Silva, Chinthaka M; Besmann, Theodore M; Hunt, Rodney Dale

    2014-01-01

    The U.S. Department of Energy is considering a new nuclear fuel that would be less susceptible to ruptures during a loss-of-coolant accident. The fuel would consist of tristructural isotropic coated particles with large, dense uranium nitride (UN) kernels. This effort explores many factors involved in using gel-derived uranium oxide-carbon microspheres to make large UN kernels. Analysis of recent studies with sufficient experimental details is provided. Extensive thermodynamic calculations are used to predict carbon monoxide and other pressures for several different reactions that may be involved in conversion of uranium oxides and carbides to UN. Experimentally, the method for making the gel-derived microspheres is described. These were used in a microbalance with an attached mass spectrometer to determine details of carbothermic conversion in argon, nitrogen, or vacuum. A quantitative model is derived from experiments for vacuum conversion to an uranium oxide-carbide kernel.

  12. Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation

    SciTech Connect (OSTI)

    Feng, ShiQuan; Cheng, XinLu; Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 ; Zhao, JianLing; Zhang, Hong

    2013-07-28

    In this paper, phonon spectra of InSb at different electronic temperatures are presented. Based on the phonon dispersion relationship, we further perform a theoretical investigation of the thermodynamic properties of InSb under intense laser irradiation. The phonon entropy, phonon heat capacity, and phonon contribution to Helmholtz free energy and internal energy of InSb are calculated as functions of temperature at different electronic temperatures. The abrupt change in the phonon entropy- temperature curve from T{sub e} = 0.75 to 1.0 eV provides an indication of InSb undergoing a phase transition from solid to liquid. It can be considered as a collateral evidence of non-thermal melting for InSb under intense electronic excitation effect.

  13. Thermodynamic improvements for the space thermo-acoustic refrigerator (STAR). Master's thesis

    SciTech Connect (OSTI)

    Susalla, M.P.

    1988-06-01

    The objective of the STAR project is to test and space qualify a new continuous-cycle cryogenic refrigeration system for cooling of sensors and electronics which is based upon the newly discovered thermoacoustic heat-pumping effect. The new refrigerator has no sliding seals, a cycle frequency of about 300 Hz, and uses acoustic resonance to enhance the overall power density and efficiency. This thesis is concerned specifically with the design and testing of the thermodynamic element (or stack), which is responsible for the thermo-acoustic power conversion, and the testing of binary inert-gas mixtures as working fluids. Using the refrigerator's coefficient of performance relative to the ideal Carnot coefficient of performance as a measure of efficiency, a 93% improvement over previous designs.

  14. The generalized second law of thermodynamics in Ho?ava-Lifshitz cosmology

    SciTech Connect (OSTI)

    Jamil, Mubasher; Saridakis, Emmanuel N.; Setare, M.R. E-mail: msaridak@phys.uoa.gr

    2010-11-01

    We investigate the validity of the generalized second law of thermodynamics in a universe governed by Ho?ava-Lifshitz gravity. Under the equilibrium assumption, that is in the late-time cosmological regime, we calculate separately the entropy time-variation for the matter fluid and, using the modified entropy relation, that of the apparent horizon itself. We find that under detailed balance the generalized second law is generally valid for flat and closed geometry and it is conditionally valid for an open universe, while beyond detailed balance it is only conditionally valid for all curvatures. Furthermore, we also follow the effective approach showing that it can lead to misleading results. The non-complete validity of the generalized second law could either provide a suggestion for its different application, or act as an additional problematic feature of Ho?ava-Lifshitz gravity.

  15. Thermodynamic and structural description of europium complexation in 1-octanol solution

    SciTech Connect (OSTI)

    Charbonnel, M.C.; Vu, T.H.; Boubals, N.; Couston, L.

    2008-07-01

    Polydentate N-bearing ligands such as bis-triazinyl-pyridines (BTPS) are interesting extractants for actinide(III)/lanthanide(III) separation. A description of europium complexation in 1-octanol solutions was undertaken to enhance the knowledge of the extraction mechanisms. Time- Resolved Laser-Induced Fluorescence (TRLIF) spectroscopy allows determination of the first solvation shell for europium(III) nitrate, chloride, and perchlorate with different amounts of water. Europium nitrate complexation by iPr-BTP was then studied by TRLIF and microcalorimetry; the stability constant related to the formation of Eu(BTP){sub 3}{sup 3+} is similar by both techniques (log {beta}{sub 3} = 11.3 {+-} 0.5). The difference of solvation of the cation seems to have an influence on the thermodynamic properties related to the complexation with organic ligands. (authors)

  16. Thermodynamic and nonstoichiometric behavior of the lead-doped and lead-free Bi-2212 systems

    SciTech Connect (OSTI)

    Tetenbaum, M.; Hash, M.; Tani, B.S.; Luo, J.S.; Maroni, V.A.

    1997-02-01

    EMF measurements of oxygen fugacities as a function of stoichiometry were made on pb-doped and Pb-free superconducting ceramics at 700-815 C using oxygen titration. Equations of oxygen partial pressure vs composition and temperature were derived from the EMF measurements. Thermodynamic assessments of the partial molar quantities {Delta}{bar H}(O{sub 2}) and {Delta}{bar S}(O{sub 2}) for Pb-doped Bi- 2212 and Pb-free Bi-2212 indicate that the solid-state decomposition of these Bi cuprates at low oxygen partial pressure can be represented by the diphasic CuO-Cu{sub 2}O system. Comparison of these results with Pb-doped Bi-2223 in powder and silver sheath form is presented.

  17. Simulating Cellulose Structure, Properties, Thermodynamics, Synthesis, and Deconstruction with Atomistic and Coarse-Grain Models

    SciTech Connect (OSTI)

    Crowley, M. F.; Matthews, J.; Beckham, G.; Bomble, Y.; Hynninen, A. P.; Ciesielski, P. F.

    2012-01-01

    Cellulose is still a mysterious polymer in many ways: structure of microfibrils, thermodynamics of synthesis and degradation, and interactions with other plant cell wall components. Our aim is to uncover the details and mechanisms of cellulose digestion and synthesis. We report the details of the structure of cellulose 1-beta under several temperature conditions and report here the results of these studies and connections to experimental measurements and the measurement in-silico the free energy of decrystallization of several morphologies of cellulose. In spatially large modeling, we show the most recent work of mapping atomistic and coarse-grain models into tomographic images of cellulose and extreme coarse-grain modeling of interactions of large cellulase complexes with microfibrils. We discuss the difficulties of modeling cellulose and suggest future work both experimental and theoretical to increase our understanding of cellulose and our ability to use it as a raw material for fuels and materials.

  18. Dynamical and thermodynamical modulations of future changes in landfalling atmospheric rivers over North America

    SciTech Connect (OSTI)

    Gao, Yang; Lu, Jian; Leung, Lai-Yung R.; Yang, Qing; Hagos, Samson M.; Qian, Yun

    2015-09-12

    This study examines the changes of landfalling atmospheric rivers (ARs) over the west coast of North America in response to future warming using model outputs from the Coupled Model Intercomparison Project phase 5 (CMIP5). The result reveals a strikingly large magnitude of increase of AR days by the end of the 21st century in the RCP8.5 climate change scenario, with fractional increases ranging between ~50% and 600%, depending on the seasons and the landfall locations. These increases are predominantly controlled by the super-Clausius-Clapeyron rate of increase of atmospheric water vapor with warming, while changes of winds that transport moisture in the ARs, or dynamical effect, mostly counter the thermodynamical effect of increasing water vapor, limiting the increase of AR events in the future. The consistent negative effect of wind changes on AR days during spring and fall can be further linked to the robust poleward shift of the subtropical jet in the North Pacific basin.

  19. Nanoparticles Stabilize Thin Polymer Films: A Fundamental Study to Understand the Phenomenon

    SciTech Connect (OSTI)

    Mackay, Michael

    2013-06-03

    In this project we have successfully married an experimental ?? theoretical collaboration between the University of Delaware research group and Sandia National Laboratories. To do this Prof. Mackay supervised graduate students, Ms. Erica Tzu-Chia Tseng and Mr. Wenluan Zhang, who performed experiments, and a postdoctoral fellow, Dr. Venkat Padmanabhan, who performed theoretical modeling in his laboratory and interacted with Dr. Amalie Frischknecht, a theoretician at SNL. Drs. Padmanabhan and Frischknecht had weekly teleconferences on Tuesday mornings to discuss progress and had 2-3 face-to-face meetings per year. Dr. Frischknecht was funded on her part through CINT to allow this partnership. This unique collaborative effort of placing a theoretician within a group of experimentalists has tremendously aided experimental progress since the collaborators are intimately familiar with both the experimental and theoretical efforts. Furthermore development of new theoretical tools to interpret experimental results has resulted in rational verification and enhanced investigation of parameter space.

  20. Evaluate fundamental approaches to longwall dust control: Subprogram C, Stageloader dust control

    SciTech Connect (OSTI)

    Kelly, J.; Ruggieri, S.

    1990-05-01

    The contamination of intake air is a significant dust control problem, often overlooked on many longwall faces, that can add to the full shift dust exposure of all face personnel. Several sources can contribute to intake air contamination; however, the stageloader (particularly with a crusher) is the single largest source. The objective of this subprogram was to design and evaluate a stageloader dust control system. This was accomplished through a manufacturer's survey to document existing dust controls and determine design parameters for the new systems, laboratory investigations of potential system components, and three underground evaluations of different prototype ideas. Ultimately a series of simple, practical and mineworthy recommendation evolved for optimized stageloader dust control. These included enclosing the entire stageloader with brattice or conveyor belting and installing three auxiliary spraybars at strategic locations along the enclosed stageloader. A field test of these techniques reduced dust levels by 80 percent in the headgate and by 45 percent along the face. 27 figs., 8 tabs.