National Library of Energy BETA

Sample records for mixture consisting primarily

  1. A mixture-energy-consistent six-equation two-phase numerical model for fluids with interfaces, cavitation and evaporation waves

    SciTech Connect (OSTI)

    Pelanti, Marica; Shyue, Keh-Ming

    2014-02-15

    We model liquid–gas flows with cavitation by a variant of the six-equation single-velocity two-phase model with stiff mechanical relaxation of Saurel–Petitpas–Berry (Saurel et al., 2009) [9]. In our approach we employ phasic total energy equations instead of the phasic internal energy equations of the classical six-equation system. This alternative formulation allows us to easily design a simple numerical method that ensures consistency with mixture total energy conservation at the discrete level and agreement of the relaxed pressure at equilibrium with the correct mixture equation of state. Temperature and Gibbs free energy exchange terms are included in the equations as relaxation terms to model heat and mass transfer and hence liquid–vapor transition. The algorithm uses a high-resolution wave propagation method for the numerical approximation of the homogeneous hyperbolic portion of the model. In two dimensions a fully-discretized scheme based on a hybrid HLLC/Roe Riemann solver is employed. Thermo-chemical terms are handled numerically via a stiff relaxation solver that forces thermodynamic equilibrium at liquid–vapor interfaces under metastable conditions. We present numerical results of sample tests in one and two space dimensions that show the ability of the proposed model to describe cavitation mechanisms and evaporation wave dynamics.

  2. Affinity Maturation of a Potent Family of HIV Antibodies Is Primarily...

    Office of Scientific and Technical Information (OSTI)

    Affinity Maturation of a Potent Family of HIV Antibodies Is Primarily Focused on Accommodating or Avoiding Glycans Citation Details In-Document Search Title: Affinity Maturation of ...

  3. Surface and Interfacial Properties of Nonaqueous-Phase Liquid Mixtures Released to the Subsurface at the Hanford Site

    SciTech Connect (OSTI)

    Nellis, Scott; Yoon, Hongkyu; Werth, Charlie; Oostrom, Martinus; Valocchi, Albert J.

    2009-05-01

    Surface and interfacial tensions that arise at the interface between different phases are key parameters affecting Nonaqueous Phase Liquid (NAPL) movement and redistribution in the vadose zone after spill events. In this study, the impact of major additive components on surface and interfacial tensions for organic mixtures and wastewater was investigated. Organic mixture and wastewater compositions are based upon carbon tetrachloride (CT) mixtures released at the Hanford site, where CT was discharged simultaneously with dibutyl butyl phosphonate (DBBP), tributyl phosphate (TBP), dibutyl phosphate (DBP), and a machining lard oil (LO). A considerable amount of wastewater consisting primarily of nitrates and metal salts was also discharged. The tension values measured in this study revealed that the addition of these additive components caused a significant lowering of the interfacial tension with water or wastewater and the surface tension of the wastewater phase in equilibrium with the organic mixtures, compared to pure CT, but had minimal effect on the surface tension of the NAPL itself. These results lead to large differences in spreading coefficients for several mixtures, where the additives caused both a higher (more spreading) initial spreading coefficient and a lower (less spreading) equilibrium spreading coefficient. This indicates that if these mixtures migrate into uncontaminated areas, they will tend to spread quickly, but form a higher residual NAPL saturation after equilibrium, as compared to pure CT. Over time, CT likely volatilizes more rapidly than other components in the originally disposed mixtures and the lard oil and phosphates would become more concentrated in the remaining NAPL, resulting in a lower interfacial tension for the mixture. Spreading coefficients are expected to increase and perhaps change the equilibrated organic mixtures from nonspreading to spreading in water-wetting porous media. These results show that the behavior of organic chemical mixtures should be accounted for in numerical flow and transport models.

  4. New Study Shows Solar Manufacturing Costs Not Driven Primarily by Labor -

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

    News Releases | NREL New Study Shows Solar Manufacturing Costs Not Driven Primarily by Labor NREL, MIT take an in-depth look at national competitiveness in PV manufacturing September 5, 2013 Production scale, not lower labor costs, drives China's current advantage in manufacturing photovoltaic (PV) solar energy systems, according to a new report released today by the Energy Department's National Renewable Energy Laboratory (NREL) and the Massachusetts Institute of Technology (MIT). Although

  5. Sub-micrometre Particulate Matter is Primarily in Liquid Form over Amazon Rainforests

    SciTech Connect (OSTI)

    Bateman, Adam P.; Gong, Z. H.; Liu, Pengfei; Sato, Bruno; Cirino, Glauber; Zhang, Yue; Artaxo, Paulo; Bertram, Allan K.; Manzi, A.; Rizzo, L. V.; Souza, Rodrigo A.; Zaveri, Rahul A.; Martin, Scot T.

    2016-01-01

    Particulate matter (PM) occurs in the Earth’s atmosphere both in liquid and non-liquid forms. The physical state affects the available physical and chemical mechanisms of growth and reactivity, ultimately affecting the number, size, and composition of the atmospheric particle population. Herein, the physical state, including the response to relative humidity (RH), was investigated on-line and in real time for PM (< 1 μm) over the tropical rain forest of central Amazonia during both the wet and dry seasons of 2013. The results show that the PM was liquid for RH > 80% across 296 to 300 K. These results, in conjunction with the distributions of RH and temperature in Amazonia, imply that near-surface submicron PM in Amazonia is liquid most of the time. The observations are consistent with laboratory experiments showing that PM produced by isoprene photo-oxidation is liquid across these meteorological conditions. The findings have implications for the mechanisms of new particle production in Amazonia, the growth of submicron particles and hence dynamics of the cloud life cycle, and the sensitivity of these processes to anthropogenic activities. An approach for inclusion of particle physical state in chemical transport models is presented.

  6. Regenerable sorbent and method for removing hydrogen sulfide from hot gaseous mixtures

    DOE Patents [OSTI]

    Farrior, Jr., William L. (Morgantown, WV)

    1978-01-01

    Hydrogen sulfide is effectively removed from hot gaseous mixtures useful for industrial purposes by employing a solid absorbent consisting of silica-supported iron oxide in pellet form.

  7. Investigation of Asphalt Mixture Creep Behavior Using Thin Beam Specimens

    SciTech Connect (OSTI)

    Zofka, Adam; Marasteanu, Mihai; Turos, Mugur

    2008-02-15

    The asphalt pavement layer consists of two or more lifts of compacted asphalt mixture; the top of the layer is also exposed to aging, a factor that significantly affects the mixture properties. The current testing specifications use rather thick specimens that cannot be used to investigate the gradual change in properties with pavement depth. This paper investigates the feasibility of using the 3-point bending test with thin asphalt mixture beams (127x12.7x6.35 mm) to determine the low-temperature creep compliance of the mixtures. Several theoretical and semi-empirical models, from the theory of composites, are reviewed and evaluated using numerical and experimental data. Preliminary results show that this method can be used for low-temperature mixture characterization but several crucial factors need further inspection and interpretation.

  8. Method for producing hydrocarbon and alcohol mixtures. [Patent application

    DOE Patents [OSTI]

    Compere, A.L.; Googin, J.M.; Griffith, W.L.

    1980-12-01

    It is an object of this invention to provide an efficient process for extracting alcohols and ketones from an aqueous solution containing the same into hydrocarbon fuel mixtures, such as gasoline, diesel fuel and fuel oil. Another object of the invention is to provide a mixture consisting of hydrocarbon, alcohols or ketones, polyoxyalkylene polymer and water which can be directly added to fuels or further purified. The above stated objects are achieved in accordance with a preferred embodiment of the invention by contacting an aqueous fermentation liquor with a hydrocarbon or hydrocarbon mixture containing carbon compounds having 5 to 18 carbon atoms, which may include gasoline, diesel fuel or fuel oil. The hydrocarbon-aqueous alcohol solution is mixed in the presence or one or more of a group of polyoxyalkylene polymers described in detail hereinafter; the fermentation alcohol being extracted into the hydrocarbon fuel-polyoxyalkylene polymer mixture.

  9. Landfilling ash/sludge mixtures

    SciTech Connect (OSTI)

    Benoit, J.; Eighmy, T.T.; Crannell, B.S.

    1999-10-01

    The geotechnical properties of a mixture of municipal solid waste incinerator bottom ash and municipal wastewater treatment plant sludge was investigated for a proposed ash/sludge secure landfill. The components as well as mixtures ranging from 10:1 to 5:1 (ash:sludge, by volume) were evaluated, where appropriate, for a number of geotechnical index and mechanical properties including particle size, water content, specific gravity, density-moisture relationships, shear strength, and compressibility. The results from a compactibility study and stability analysis of the proposed landfill were used to help approve a landfill codisposal concept; a full-scale facility was constructed and is currently operating successfully.

  10. On the initial state and consistency relations

    SciTech Connect (OSTI)

    Berezhiani, Lasha; Khoury, Justin E-mail: jkhoury@sas.upenn.edu

    2014-09-01

    We study the effect of the initial state on the consistency conditions for adiabatic perturbations. In order to be consistent with the constraints of General Relativity, the initial state must be diffeomorphism invariant. As a result, we show that initial wavefunctional/density matrix has to satisfy a Slavnov-Taylor identity similar to that of the action. We then investigate the precise ways in which modified initial states can lead to violations of the consistency relations. We find two independent sources of violations: i) the state can include initial non-Gaussianities; ii) even if the initial state is Gaussian, such as a Bogoliubov state, the modified 2-point function can modify the q-vector ? 0 analyticity properties of the vertex functional and result in violations of the consistency relations.

  11. Self-consistent chemical model of partially ionized plasmas

    SciTech Connect (OSTI)

    Arkhipov, Yu. V.; Baimbetov, F. B.; Davletov, A. E.

    2011-01-15

    A simple renormalization theory of plasma particle interactions is proposed. It primarily stems from generic properties of equilibrium distribution functions and allows one to obtain the so-called generalized Poisson-Boltzmann equation for an effective interaction potential of two chosen particles in the presence of a third one. The same equation is then strictly derived from the Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for equilibrium distribution functions in the pair correlation approximation. This enables one to construct a self-consistent chemical model of partially ionized plasmas, correctly accounting for the close interrelation of charged and neutral components thereof. Minimization of the system free energy provides ionization equilibrium and, thus, permits one to study the plasma composition in a wide range of its parameters. Unlike standard chemical models, the proposed one allows one to study the system correlation functions and thereby to obtain an equation of state which agrees well with exact results of quantum-mechanical activity expansions. It is shown that the plasma and neutral components are strongly interrelated, which results in the short-range order formation in the corresponding subsystem. The mathematical form of the results obtained enables one to both firmly establish this fact and to determine a characteristic length of the structure formation. Since the cornerstone of the proposed self-consistent chemical model of partially ionized plasmas is an effective pairwise interaction potential, it immediately provides quite an efficient calculation scheme not only for thermodynamical functions but for transport coefficients as well.

  12. Probing instabilities in arc plasma devices using binary gas mixtures

    SciTech Connect (OSTI)

    Ghorui, S.; Vysohlid, M.; Heberlein, J. V. R.; Pfender, E.

    2007-07-15

    This paper presents an experimental approach to identify the sources of instabilities in arc plasma devices. The phenomena of demixing in arcs have been utilized to explore the characteristics of different instabilities. Problems in explaining the observed behavior with our current understanding of the phenomena are discussed. Hydrogen is used as a secondary gas with argon as the primary plasma gas for this study. Results indicate that the observed behavior such as steady, takeover, and restrike modes of instabilities in arcs may essentially originate from the thin boundary layer over the anode wall primarily at the location of the anodic arc root. The bulk core flow apparently does not play any significant role in such instabilities. Arc currents rather than flow rates control the behavior of the instabilities in frequency space. Bifurcation of the system behavior and evidence for the existence of quadratic zones in flow space of binary gas mixtures separating steady and unsteady behavior are discussed.

  13. Advanced Enzymes and Mixtures-final-sm

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

    enzyme mixtures to meet biorefinery conditions lowers conversion costs of lignocellulosic biomass to biofuel Genes are synthesized and expressed in an appropriate expression host, typically in E. Coli. Each enzyme is screened for activity across a range of temperatures, pH and biorefinery relevant conditions. An enzyme mixture developed by Sandia researchers that functions optimally at 70 °C and 20% of the ionic liquid 1-ethyl-3-methylimidazolium acetate. Biofuels: Advanced Enzymes and Mixtures

  14. Deciding which chemical mixtures risk assessment methods work best for what mixtures

    SciTech Connect (OSTI)

    Teuschler, Linda K.

    2007-09-01

    The most commonly used chemical mixtures risk assessment methods involve simple notions of additivity and toxicological similarity. Newer methods are emerging in response to the complexities of chemical mixture exposures and effects. Factors based on both science and policy drive decisions regarding whether to conduct a chemical mixtures risk assessment and, if so, which methods to employ. Scientific considerations are based on positive evidence of joint toxic action, elevated human exposure conditions or the potential for significant impacts on human health. Policy issues include legislative drivers that may mandate action even though adequate toxicity data on a specific mixture may not be available and risk assessment goals that impact the choice of risk assessment method to obtain the amount of health protection desired. This paper discusses three important concepts used to choose among available approaches for conducting a chemical mixtures risk assessment: (1) additive joint toxic action of mixture components; (2) toxicological interactions of mixture components; and (3) chemical composition of complex mixtures. It is proposed that scientific support for basic assumptions used in chemical mixtures risk assessment should be developed by expert panels, risk assessment methods experts, and laboratory toxicologists. This is imperative to further develop and refine quantitative methods and provide guidance on their appropriate applications. Risk assessors need scientific support for chemical mixtures risk assessment methods in the form of toxicological data on joint toxic action for high priority mixtures, statistical methods for analyzing dose-response for mixtures, and toxicological and statistical criteria for determining sufficient similarity of complex mixtures.

  15. Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations

    SciTech Connect (OSTI)

    Kress, Joel David; Ticknor, Christopher; Collins, Lee A.

    2015-09-16

    Mass transport properties (shear viscosity and diffusion coefficients) for Pu/DT mixtures were calculated with Orbital Free Molecular Dynamics (OFMD). The results were fitted to simple functions of mass density (for ρ=10.4 to 62.4 g/cm3) and temperature (for T=100 up to 3,000 eV) for Pu/DT mixtures consisting of 100/0, 25/75, 50/50, and 75/25 by number.

  16. Gas mixtures for spark gap closing switches

    DOE Patents [OSTI]

    Christophorou, Loucas G. (Oak Ridge, TN); McCorkle, Dennis L. (Knoxville, TN); Hunter, Scott R. (Oak Ridge, TN)

    1988-01-01

    Gas mixtures for use in spark gap closing switches comprised of fluorocarbons and low molecular weight, inert buffer gases. To this can be added a third gas having a low ionization potential relative to the buffer gas. The gas mixtures presented possess properties that optimized the efficiency spark gap closing switches.

  17. Gas mixtures for spark gap closing switches

    DOE Patents [OSTI]

    Christophorou, L.G.; McCorkle, D.L.; Hunter, S.R.

    1987-02-20

    Gas mixtures for use in spark gap closing switches comprised of fluorocarbons and low molecular weight, inert buffer gases. To this can be added a third gas having a low ionization potential relative to the buffer gas. The gas mixtures presented possess properties that optimized the efficiency spark gap closing switches. 6 figs.

  18. Supercritical separation process for complex organic mixtures

    DOE Patents [OSTI]

    Chum, H.L.; Filardo, G.

    1990-10-23

    A process is disclosed for separating low molecular weight components from complex aqueous organic mixtures. The process includes preparing a separation solution of supercritical carbon dioxide with an effective amount of an entrainer to modify the solvation power of the supercritical carbon dioxide and extract preselected low molecular weight components. The separation solution is maintained at a temperature of at least about 70 C and a pressure of at least about 1,500 psi. The separation solution is then contacted with the organic mixtures while maintaining the temperature and pressure as above until the mixtures and solution reach equilibrium to extract the preselected low molecular weight components from the organic mixtures. Finally, the entrainer/extracted components portion of the equilibrium mixture is isolated from the separation solution. 1 fig.

  19. Supercritical separation process for complex organic mixtures

    DOE Patents [OSTI]

    Chum, Helena L. (Arvada, CO); Filardo, Giuseppe (Palermo, IT)

    1990-01-01

    A process is disclosed for separating low molecular weight components from complex aqueous organic mixtures. The process includes preparing a separation solution of supercritical carbon dioxide with an effective amount of an entrainer to modify the solvation power of the supercritical carbon dioxide and extract preselected low molecular weight components. The separation solution is maintained at a temperature of at least about 70.degree. C. and a pressure of at least about 1,500 psi. The separation solution is then contacted with the organic mixtures while maintaining the temperature and pressure as above until the mixtures and solution reach equilibrium to extract the preselected low molecular weight components from the organic mixtures. Finally, the entrainer/extracted components portion of the equilibrium mixture is isolated from the separation solution.

  20. Solubility modeling of refrigerant/lubricant mixtures

    SciTech Connect (OSTI)

    Michels, H.H.; Sienel, T.H.

    1996-12-31

    A general model for predicting the solubility properties of refrigerant/lubricant mixtures has been developed based on applicable theory for the excess Gibbs energy of non-ideal solutions. In our approach, flexible thermodynamic forms are chosen to describe the properties of both the gas and liquid phases of refrigerant/lubricant mixtures. After an extensive study of models for describing non-ideal liquid effects, the Wohl-suffix equations, which have been extensively utilized in the analysis of hydrocarbon mixtures, have been developed into a general form applicable to mixtures where one component is a POE lubricant. In the present study we have analyzed several POEs where structural and thermophysical property data were available. Data were also collected from several sources on the solubility of refrigerant/lubricant binary pairs. We have developed a computer code (NISC), based on the Wohl model, that predicts dew point or bubble point conditions over a wide range of composition and temperature. Our present analysis covers mixtures containing up to three refrigerant molecules and one lubricant. The present code can be used to analyze the properties of R-410a and R-407c in mixtures with a POE lubricant. Comparisons with other models, such as the Wilson or modified Wilson equations, indicate that the Wohl-suffix equations yield more reliable predictions for HFC/POE mixtures.

  1. Flash evaporation of liquid monomer particle mixture

    DOE Patents [OSTI]

    Affinito, J.D.; Darab, J.G.; Gross, M.E.

    1999-05-11

    The present invention is a method of making a first solid composite polymer layer. The method has the steps of (a) mixing a liquid monomer with particles substantially insoluble in the liquid monomer forming a monomer particle mixture; (b) flash evaporating the particle mixture and forming a composite vapor; and (c) continuously cryocondensing said composite vapor on a cool substrate and cross-linking the cryocondensed film thereby forming the polymer layer. 3 figs.

  2. Flash evaporation of liquid monomer particle mixture

    DOE Patents [OSTI]

    Affinito, John D. (Kennewick, WA); Darab, John G. (Richland, WA); Gross, Mark E. (Pasco, WA)

    1999-01-01

    The present invention is a method of making a first solid composite polymer layer. The method has the steps of (a) mixing a liquid monomer with particles substantially insoluble in the liquid monomer forming a monomer particle mixture; (b) flash evaporating the particle mixture and forming a composite vapor; and (c) continuously cryocondensing said composite vapor on a cool substrate and cross-linking the cryocondensed film thereby forming the polymer layer.

  3. Novel anisole mixture and gasoline containing the same

    DOE Patents [OSTI]

    Singerman, Gary M. (Monroeville, PA)

    1982-01-26

    A novel anisole mixture containing anisole and a mixture of alkyl anisoles and liquid hydrocarbon fuels containing said novel anisole mixture in an amount sufficient to increase the octane number of said liquid fuel composition.

  4. Statistical dynamics of classical systems: A self-consistent field approach

    SciTech Connect (OSTI)

    Grzetic, Douglas J. Wickham, Robert A.; Shi, An-Chang

    2014-06-28

    We develop a self-consistent field theory for particle dynamics by extremizing the functional integral representation of a microscopic Langevin equation with respect to the collective fields. Although our approach is general, here we formulate it in the context of polymer dynamics to highlight satisfying formal analogies with equilibrium self-consistent field theory. An exact treatment of the dynamics of a single chain in a mean force field emerges naturally via a functional Smoluchowski equation, while the time-dependent monomer density and mean force field are determined self-consistently. As a simple initial demonstration of the theory, leaving an application to polymer dynamics for future work, we examine the dynamics of trapped interacting Brownian particles. For binary particle mixtures, we observe the kinetics of phase separation.

  5. Mixed-mode diesel HCCI with External Mixture Formation: Preliminary...

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

    Mixed-mode diesel HCCI with External Mixture Formation: Preliminary Results Mixed-mode diesel HCCI with External Mixture Formation: Preliminary Results 2003 DEER Conference...

  6. In vitro - in vivo correlations for endocrine activity of a mixture of currently used pesticides

    SciTech Connect (OSTI)

    Taxvig, Camilla; Hadrup, Niels; Boberg, Julie; Axelstad, Marta; Bossi, Rossana; Bonefeld-Jørgensen, Eva Cecilie; Vinggaard, Anne Marie

    2013-11-01

    Two pesticide mixtures were investigated for potential endocrine activity. Mix 3 consisted of bitertanol, propiconazole, and cypermethrin, and Mix 5 included malathion and terbuthylazine in addition to the three pesticides in Mix 3. All five single pesticides and the two mixtures were investigated for their ability to affect steroidogenesis in vitro in H295R cells. The pesticides alone and both mixtures affected steroidogenesis with both mixtures causing increase in progesterone and decrease in testosterone. For Mix 5 an increase in estradiol was seen as well, indicating increased aromatase activity. The two mixtures were also investigated in pregnant rats dosed from gestational day 7 to 21, followed by examination of dams and fetuses. Decreased estradiol and reduced placental testosterone were seen in dams exposed to Mix 5. Also a significant increase in aromatase mRNA-levels in female adrenal glands was found for Mix5. However, either of the two mixtures showed any effects on fetal hormone levels in plasma or testis, or on anogenital distance. Overall, potential aromatase induction was found for Mix 5 both in vitro and in vivo, but not for Mix 3, an effect likely owed to terbuthylazine in Mix 5. However, the hormonal responses in vitro were only partly reflected in vivo, probably due to some toxicokinetic issues, as the pesticide levels in the amniotic fluid also were found to be negatively affected by the number of compounds present in the mixtures. Nonetheless, the H295R assay gives hints on conceivable interference with steroidogenesis, thus generating hypotheses on in vivo effects. - Highlights: • The study examines the endocrine disrupting potential of mixtures of pesticides. • All single pesticides and both mixtures affected steroidogenesis in vitro. • Potential aromatase induction was found for Mix 5 both in vitro and in vivo. • The hormonal responses in vitro were only partly reflected in vivo.

  7. Coal-water mixture fuel burner

    DOE Patents [OSTI]

    Brown, T.D.; Reehl, D.P.; Walbert, G.F.

    1985-04-29

    The present invention represents an improvement over the prior art by providing a rotating cup burner arrangement for use with a coal-water mixture fuel which applies a thin, uniform sheet of fuel onto the inner surface of the rotating cup, inhibits the collection of unburned fuel on the inner surface of the cup, reduces the slurry to a collection of fine particles upon discharge from the rotating cup, and further atomizes the fuel as it enters the combustion chamber by subjecting it to the high shear force of a high velocity air flow. Accordingly, it is an object of the present invention to provide for improved combustion of a coal-water mixture fuel. It is another object of the present invention to provide an arrangement for introducing a coal-water mixture fuel into a combustion chamber in a manner which provides improved flame control and stability, more efficient combustion of the hydrocarbon fuel, and continuous, reliable burner operation. Yet another object of the present invention is to provide for the continuous, sustained combustion of a coal-water mixture fuel without the need for a secondary combustion source such as natural gas or a liquid hydrocarbon fuel. Still another object of the present invention is to provide a burner arrangement capable of accommodating a coal-water mixture fuel having a wide range of rheological and combustion characteristics in providing for its efficient combustion. 7 figs.

  8. Detailed Kinetic Modeling of Gasoline Surrogate Mixtures

    SciTech Connect (OSTI)

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

    2009-03-09

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

  9. Steam drying of products containing solvent mixtures

    SciTech Connect (OSTI)

    Pothmann, E.; Schluender, E.U. [Univ. Karlsruhe (Germany). Inst. fuer Thermische Verfahrenstechnik

    1995-12-31

    Drying experiments with single, porous spheres wetted with mixtures of 2-propanol and water were performed using superheated steam, air, or steam-air mixtures as drying agent. Both the drying rate and the moisture composition were determined experimentally for different temperatures and compositions of the drying agent and for different initial compositions of the moisture. It is shown that evaporation of 2-propanol is enhanced by using superheated steam as drying agent instead of air due to steam condensing on the sample. While the overall drying rate increases with rising steam temperature, the evaporation rate of 2-propanol is hardly affected. When drying samples containing mixtures of 2-propanol and water, internal boiling can occur depending on the vapor-liquid equilibrium. Vapor generated inside the sample may cause mechanical dewatering of the sample which greatly increases the drying rate.

  10. Towards consistent nuclear models and comprehensive nuclear data...

    Office of Scientific and Technical Information (OSTI)

    Conference: Towards consistent nuclear models and comprehensive nuclear data evaluations Citation Details In-Document Search Title: Towards consistent nuclear models and ...

  11. A consistent second order projection scheme for simulating transient...

    Office of Scientific and Technical Information (OSTI)

    A consistent second order projection scheme for simulating transient viscous flow with Smoothed Particle Hydrodynamics. Citation Details In-Document Search Title: A consistent...

  12. Oxidative particle mixtures for groundwater treatment

    DOE Patents [OSTI]

    Siegrist, Robert L. (Boulder, CO); Murdoch, Lawrence C. (Clemson, SC)

    2000-01-01

    The invention is a method and a composition of a mixture for degradation and immobilization of contaminants in soil and groundwater. The oxidative particle mixture and method includes providing a material having a minimal volume of free water, mixing at least one inorganic oxidative chemical in a granular form with a carrier fluid containing a fine grained inorganic hydrophilic compound and injecting the resulting mixture into the subsurface. The granular form of the inorganic oxidative chemical dissolves within the areas of injection, and the oxidative ions move by diffusion and/or advection, therefore extending the treatment zone over a wider area than the injection area. The organic contaminants in the soil and groundwater are degraded by the oxidative ions, which form solid byproducts that can sorb significant amounts of inorganic contaminants, metals, and radionuclides for in situ treatment and immobilization of contaminants. The method and composition of the oxidative particle mixture for long-term treatment and immobilization of contaminants in soil and groundwater provides for a reduction in toxicity of contaminants in a subsurface area of contamination without the need for continued injection of treatment material, or for movement of the contaminants, or without the need for continuous pumping of groundwater through the treatment zone, or removal of groundwater from the subsurface area of contamination.

  13. Methods and systems for deacidizing gaseous mixtures

    DOE Patents [OSTI]

    Hu, Liang

    2010-05-18

    An improved process for deacidizing a gaseous mixture using phase enhanced gas-liquid absorption is described. The process utilizes a multiphasic absorbent that absorbs an acid gas at increased rate and leads to reduced overall energy costs for the deacidizing operation.

  14. Superconductor precursor mixtures made by precipitation method

    DOE Patents [OSTI]

    Bunker, Bruce C. (Albuquerque, NM); Lamppa, Diana L. (Albuquerque, NM); Voigt, James A. (Albuquerque, NM)

    1989-01-01

    Method and apparatus for preparing highly pure homogeneous precursor powder mixtures for metal oxide superconductive ceramics. The mixes are prepared by instantaneous precipitation from stoichiometric solutions of metal salts such as nitrates at controlled pH's within the 9 to 12 range, by addition of solutions of non-complexing pyrolyzable cations, such as alkyammonium and carbonate ions.

  15. Laminar flame speeds of moist syngas mixtures

    SciTech Connect (OSTI)

    Das, Apurba K. [Department of Mechanical and Aerospace Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States); Kumar, Kamal; Sung, Chih-Jen [Department of Mechanical Engineering, University of Connecticut, Storrs, CT 06269 (United States)

    2011-02-15

    This work experimentally investigates the effect of the presence of water vapor on the laminar flame speeds of moist syngas/air mixtures using the counterflow twin-flame configuration. The experimental results presented here are for fuel lean syngas mixtures with molar percentage of hydrogen in the hydrogen and carbon monoxide mixture varying from 5% to 100%, for an unburned mixture temperature of 323 K, and under atmospheric pressure. At a given equivalence ratio, the effect of varying amount of water vapor addition on the measured laminar flame speed is demonstrated. The experimental laminar flame speeds are also compared with computed values using chemical kinetic mechanisms reported in the literature. It is found that laminar flame speed varies non-monotonically with addition of water for the carbon monoxide rich mixtures. It first increases with increasing amount of water addition, reaches a maximum value, and then decreases. An integrated reaction path analysis is further conducted to understand the controlling mechanism responsible for the non-monotonic variation in laminar flame speed due to water addition. On the other hand, for higher values of H{sub 2}/CO ratio the laminar flame speed monotonically decreases with increasing water addition. It is shown that the competition between the chemical and thermal effects of water addition leads to the observed response. Furthermore, reaction rate sensitivity analysis as well as binary diffusion coefficient sensitivity analysis are conducted to identify the possible sources of discrepancy between the experimental and predicted values. The sensitivity results indicate that the reaction rate constant of H{sub 2}+OH = H{sub 2}O+H is worth revisiting and refinement of binary diffusion coefficient data of N{sub 2}-H{sub 2}O, N{sub 2}-H{sub 2}, and H{sub 2}-H{sub 2}O pairs can be considered. (author)

  16. Generalized contexts and consistent histories in quantum mechanics

    SciTech Connect (OSTI)

    Losada, Marcelo; Laura, Roberto

    2014-05-15

    We analyze a restriction of the theory of consistent histories by imposing that a valid description of a physical system must include quantum histories which satisfy the consistency conditions for all states. We prove that these conditions are equivalent to imposing the compatibility conditions of our formalism of generalized contexts. Moreover, we show that the theory of consistent histories with the consistency conditions for all states and the formalism of generalized context are equally useful representing expressions which involve properties at different times.

  17. Parametric performance analysis of OTEC system using HFC32/HFC134a mixtures

    SciTech Connect (OSTI)

    Uehara, Haruo; Ikegami, Yasuyuki

    1995-11-01

    Parametric performance analysis is performed on an Ocean Thermal Energy Conversion (OTEC) system using HFC32/HFC134a mixtures as working fluid. The analyzed OTEC system uses the Kalina cycle. The parameters in the performance analysis consist of the warm sea water inlet temperature, the cold sea water inlet temperature, the heat transfer performance of the evaporator, condenser and regenerator, the turbine inlet pressure, the turbine inlet temperature, the molar fraction of HFC32. Effects of these various parameters on the efficiency of the Kalina cycle using HFC32/HFC134a mixtures are clarified by using this analysis, and compared with calculation results using ammonia/water mixtures as working fluid. The thermal efficiency of OTEC system using the Kalina cycle can reach up to about 5 percent with an inlet warm sea water temperature of 28 C and an inlet cold sea water temperature of 4 C.

  18. Separation of gas mixtures by thermoacoustic waves.

    SciTech Connect (OSTI)

    Swift, G. W.; Geller, D. A.

    2001-01-01

    Imposing sound on a binary gas mixture in a duct separates the two gases along the acoustic-propagation axis. Mole-fraction differences as large as 10% and separation fluxes as high as 0.001 M-squared c, where M is Mach number and c is sound speed, are easily observed. We describe the accidental discovery of this phenomenon in a helium-xenon mixture, subsequent experiments with a helium-argon mixture, and theoretical developments. The phenomenon occurs because a thin layer of the gas adjacent to the wall is immobilized by viscosity while the rest of the gas moves back and forth with the wave, and the heat capacity of the wall holds this thin layer of the gas at constant temperature while the rest of the gas experiences temperature oscillations due to the wave's oscillating pressure. The oscillating temperature gradient causes the light and heavy atoms in the gas to take turns diffusing into and out of the immobilized layer, so that the oscillating motion of the wave outside the immobilized layer tends to carry light-enriched gas in one direction and heavy-enriched gas in the opposite direction. Experiment and theory are in very good agreement for the initial separation fluxes and the saturation mole-fraction differences.

  19. SEPARATION OF GAS MIXTURES BY THERMOACOUSTIC WAVES

    SciTech Connect (OSTI)

    G.W. SWIFT; D.A. GELLER; P.S. SPOOR

    2001-06-01

    Imposing sound on a binary gas mixture in a duct separates the two gases along the acoustic-propagation axis. Mole-fraction differences as large as 10% and separation fluxes as high as 0.001 M-squared c, where M is Mach number and c is sound speed, are easily observed. We describe the accidental discovery of this phenomenon in a helium-xenon mixture, subsequent experiments with a helium-argon mixture, and theoretical developments. The phenomenon occurs because a thin layer of the gas adjacent to the wall is immobilized by viscosity while the rest of the gas moves back and forth with the wave, and the heat capacity of the wall holds this thin layer of the gas at constant temperature while the rest of the gas experiences temperature oscillations due to the wave's oscillating pressure. The oscillating temperature gradient causes the light and heavy atoms in the gas to take turns diffusing into and out of the immobilized layer, so that the oscillating motion of the wave outside the immobilized layer tends to carry light-enriched gas in one direction and heavy-enriched gas in the opposite direction. Experiment and theory are in very good agreement for the initial separation fluxes and the saturation mole-fraction differences.

  20. Ethane-xenon mixtures under shock conditions

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

    Magyar, Rudolph J.; Root, Seth; Mattsson, Thomas; Cochrane, Kyle Robert; Flicker, Dawn G.

    2015-04-22

    Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. In order to validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. Furthermore, themore » DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.« less

  1. Dual-water mixture fuel burner

    DOE Patents [OSTI]

    Brown, Thomas D. (Finleyville, PA); Reehl, Douglas P. (Pittsburgh, PA); Walbert, Gary F. (Library, PA)

    1986-08-05

    A coal-water mixture (CWM) burner includes a conically shaped rotating cup into which fuel comprised of coal particles suspended in a slurry is introduced via a first, elongated inner tube coupled to a narrow first end portion of the cup. A second, elongated outer tube is coaxially positioned about the first tube and delivers steam to the narrow first end of the cup. The fuel delivery end of the inner first tube is provided with a helical slot on its lateral surface for directing the CWM onto the inner surface of the rotating cup in the form of a uniform, thin sheet which, under the influence of the cup's centrifugal force, flows toward a second, open, expanded end portion of the rotating cup positioned immediately adjacent to a combustion chamber. The steam delivered to the rotating cup wets its inner surface and inhibits the coal within the CWM from adhering to the rotating cup. A primary air source directs a high velocity air flow coaxially about the expanded discharge end of the rotating cup for applying a shear force to the CWM in atomizing the fuel mixture for improved combustion. A secondary air source directs secondary air into the combustion chamber adjacent to the outlet of the rotating cup at a desired pitch angle relative to the fuel mixture/steam flow to promote recirculation of hot combustion gases within the ignition zone for increased flame stability.

  2. Ethane-xenon mixtures under shock conditions

    SciTech Connect (OSTI)

    Magyar, Rudolph J.; Root, Seth; Mattsson, Thomas; Cochrane, Kyle Robert; Flicker, Dawn G.

    2015-04-22

    Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. In order to validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. Furthermore, the DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.

  3. Liquid class predictor for liquid handling of complex mixtures

    DOE Patents [OSTI]

    Seglke, Brent W. (San Ramon, CA); Lekin, Timothy P. (Livermore, CA)

    2008-12-09

    A method of establishing liquid classes of complex mixtures for liquid handling equipment. The mixtures are composed of components and the equipment has equipment parameters. The first step comprises preparing a response curve for the components. The next step comprises using the response curve to prepare a response indicator for the mixtures. The next step comprises deriving a model that relates the components and the mixtures to establish the liquid classes.

  4. Development and evaluation of coal/water mixture combustion technology. Final report

    SciTech Connect (OSTI)

    Scheffee, R.S.; Rossmeissl, N.P.; Skolnik, E.G.; McHale, E.T.

    1981-08-01

    The objective was to advance the technology for the preparation, storage, handling and combustion of highly-loaded coal/water mixtures. A systematic program to prepare and experimentally evaluate coal/water mixtures was conducted to develop mixtures which (1) burn efficiently using combustion chambers and burners designed for oil, (2) can be provided at a cost less than that of No. 6 oil, and (3) can be easily transported and stored. The program consisted of three principal tasks. The first was a literature survey relevant to coal/water mixture technology. The second involved slurry preparation and evaluation of rheological and stability properties, and processing techniques. The third consisted of combustion tests to characterize equipment and slurry parameters. The first task comprised a complete search of the literature, results of which are tabulated in Appendix A. Task 2 was involved with the evaluation of composition and process variables on slurry rheology and stability. Three bituminous coals, representing a range of values of volatile content, ash content, and hardness were used in the slurries. Task 3 was concerned with the combustion behavior of coal/water slurry. The studies involved first upgrading of an experimental furnace facility, which was used to burn slurry fuels, with emphasis on studying the effect on combustion of slurry properties such as viscosity and particle size, and the effect of equipment parameters such as secondary air preheat and atomization.

  5. A Probabilistic Approach to Site-Specific, Hazard-Consistent

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

    Vertical-to-Horizontal Spectral Ratio Model | Department of Energy Approach to Site-Specific, Hazard-Consistent Vertical-to-Horizontal Spectral Ratio Model A Probabilistic Approach to Site-Specific, Hazard-Consistent Vertical-to-Horizontal Spectral Ratio Model A Probabilistic Approach to Site-Specific, Hazard-Consistent Vertical-to-Horizontal Spectral Ratio Model Rizzo Associates Presented at U.S. DOE Natural Phenomena Hazards Meeting October 21, 2014 PDF icon A Probabilistic Approach to

  6. Non-trivial checks of novel consistency relations (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Non-trivial checks of novel consistency relations Citation Details In-Document Search Title: Non-trivial checks of novel consistency relations Single-field perturbations satisfy an infinite number of consistency relations constraining the squeezed limit of correlation functions at each order in the soft momentum. These can be understood as Ward identities for an infinite set of residual global symmetries, or equivalently as Slavnov-Taylor identities for spatial

  7. Towards consistent nuclear models and comprehensive nuclear data

    Office of Scientific and Technical Information (OSTI)

    evaluations (Conference) | SciTech Connect Conference: Towards consistent nuclear models and comprehensive nuclear data evaluations Citation Details In-Document Search Title: Towards consistent nuclear models and comprehensive nuclear data evaluations The essence of this paper is to enlighten the consistency achieved nowadays in nuclear data and uncertainties assessments in terms of compound nucleus reaction theory from neutron separation energy to continuum. Making the continuity of

  8. Training Reciprocity Achieves Greater Consistency, Saves Time and Money for

    Energy Savers [EERE]

    Idaho, Other DOE Sites | Department of Energy Training Reciprocity Achieves Greater Consistency, Saves Time and Money for Idaho, Other DOE Sites Training Reciprocity Achieves Greater Consistency, Saves Time and Money for Idaho, Other DOE Sites November 26, 2013 - 12:00pm Addthis IDAHO FALLS, Idaho - Contracting companies supporting EM's cleanup program at the Idaho site volunteered to be among the first to use a new DOE training reciprocity program designed to bring more consistency to

  9. California Department of Fish and Wildlife Consistency Determination...

    Open Energy Info (EERE)

    California Department of Fish and Wildlife Consistency Determination Webpage Jump to: navigation, search OpenEI Reference LibraryAdd to library Web Site: California Department of...

  10. Self-consistent second-order Green's function perturbation theory...

    Office of Scientific and Technical Information (OSTI)

    Self-consistent second-order Green's function perturbation theory for periodic systems Citation Details In-Document Search This content will become publicly available on February...

  11. Composition dependent structural organization in trihexyl(tetradecyl)phosphonium chloride ionic liquid-methanol mixtures

    SciTech Connect (OSTI)

    Gupta, Aditya; Sharma, Shobha; Kashyap, Hemant K.

    2015-04-07

    This article reports results from the molecular dynamics simulations on the structural arrangement of the ions and molecules in the mixtures of trihexyl(tetradecyl)phosphonium chloride ([P{sub 666,14}{sup +}][Cl{sup ?}]) ionic liquid (IL) and methanol (MeOH) over the entire composition range. Effects of composition on the charge and polarity orderings have been investigated via computation of X-ray scattering structure function, S(q), and by using a partitioning scheme proposed for such multi-component mixtures. Except for the neat methanol liquid, the total S(q) shows two peaks in its intermolecular region for all the mole-fractions. The lowest q peak is dominated primarily by anion-anion, cation-anion, and methanol-anion correlations. Our results signify that the methanol bulk structure, which predominantly has short-distance characteristic correlations and is governed by polar group of methanol, is retained for x{sub IL} ? 0.1. Then, the mixture goes through gradual structural changes from methanol-like to the IL-like for 0.1 < x{sub IL} ? 0.7. The dipolar interaction between methanol molecules weakens in this range, and the structural landscape of the mixture is steered by strong ion-ion, anion-methanol, and nonpolar interactions. The IL-like structural arrangement is virtually recovered for x{sub IL} > 0.7. At all the compositions studied, while the cation head groups are predominantly solvated by anions and subsequently by methanol molecules, the polar hydroxyl group of methanol is preferentially solvated by the anions. The radial distribution functions of selected pair of atomic species have also confirmed these observations.

  12. Leaching of Mixtures of Biochar and Fly Ash

    SciTech Connect (OSTI)

    Palumbo, Anthony Vito; Porat, Iris; Phillips, Jana Randolph; Amonette, J. E.; Drake, Meghan M; Brown, Steven D; Schadt, Christopher Warren

    2009-01-01

    Increasing atmospheric levels of greenhouse gases, especially CO2, and their effects on global temperature have led to interest in the possibility of carbon storage in terrestrial environments.2, 5, 6 Both the residual char from biomass pyrolysis7-9, 12 (biochar) and fly ash from coal combustion1, 13, 14 have the potential to significantly expand terrestrial sequestration options. Both biochar and fly ash also have potentially beneficial effects on soil properties. Fly ash has been shown to increase porosity, water-holding capacity, pH, conductivity, and dissolved SO42-, CO32-, Cl- and basic cations.10, 11, 16 Adding biochar to soil generally raises pH, increases total nitrogen and total phosphorous, encourages greater root development, improves cation exchange capacity and reduces available aluminum.3, 17 Combinations of these benefits likely lead to the observed increased yields for crops including corn and sugarcane.17 with biochar addition to soil. In addition, it has been found that soils with added biochar emit lower amounts of other greenhouse gases (methane and nitrous oxide) 8, 17 than do unammended soils. Biochar and fly ash amendments may be useful in promoting terrestrial carbon sequestration on currently underutilized and degraded lands. For example, about 1% of the US surface lands consist of previously mined lands or highway rights-of-way.18 Poorly managed lands could count for another 15% of US area. Biochar and fly ash amendments could increase productivity of these lands and increase carbon storage in the soil Previous results showed minimal leaching of organic carbon and metals from a variety of fly ashes.15 Here, we are examining the properties of mixtures of biochar, fly ash, and soil and evaluating leaching of organic carbon and metals from the mixtures.

  13. Foaming characteristics of refigerant/lubricant mixtures

    SciTech Connect (OSTI)

    Goswami, D.Y.; Shah, D.O.; Jotshi, C.K.; Bhagwat, S.; Leung, M.; Gregory, A.

    1997-04-01

    The air-conditioning and refrigeration industry has moved to HFC refrigerants which have zero ozone depletion and low global warming potential due to regulations on CFC and HCFC refrigerants and concerns for the environment. The change in refrigerants has prompted the switch from mineral oil and alkylbenzene lubricants to polyolester-based lubricants. This change has also brought about a desire for lubricant, refrigerant and compressor manufacturers to understand the foaming properties of alternative refrigerant/ lubricant mixtures, as well as the mechanisms which affect these properties. The objectives of this investigation are to experimentally determine the foaming absorption and desorption rates of HFC and blended refrigerants in polyolester lubricant and to define the characteristics of the foam formed when the refrigerant leaves the refrigerant/ lubricant mixture after being exposed to a pressure drop. The refrigerants being examined include baseline refrigerants: CFC-12 (R-12) and HCFC-22 (R-22); alternative refrigerants: HFC-32 (R-32), R-125, R-134a, and R-143a; and blended refrigerants: R-404A, R-407C, and R-410A. The baseline refrigerants are tested with ISO 32 (Witco 3GS) and ISO 68 (4GS) mineral oils while the alternative and blended refrigerants are tested with two ISO 68 polyolesters (Witco SL68 and ICI RL68H).

  14. Consistent description of kinetics and hydrodynamics of dusty plasma

    SciTech Connect (OSTI)

    Markiv, B.; Tokarchuk, M.; National University “Lviv Polytechnic,” 12 Bandera St., 79013 Lviv

    2014-02-15

    A consistent statistical description of kinetics and hydrodynamics of dusty plasma is proposed based on the Zubarev nonequilibrium statistical operator method. For the case of partial dynamics, the nonequilibrium statistical operator and the generalized transport equations for a consistent description of kinetics of dust particles and hydrodynamics of electrons, ions, and neutral atoms are obtained. In the approximation of weakly nonequilibrium process, a spectrum of collective excitations of dusty plasma is investigated in the hydrodynamic limit.

  15. A consistent second order projection scheme for simulating transient

    Office of Scientific and Technical Information (OSTI)

    viscous flow with Smoothed Particle Hydrodynamics. (Journal Article) | SciTech Connect A consistent second order projection scheme for simulating transient viscous flow with Smoothed Particle Hydrodynamics. Citation Details In-Document Search Title: A consistent second order projection scheme for simulating transient viscous flow with Smoothed Particle Hydrodynamics. Abstract not provided. Authors: Trask, Nathaniel ; Maxey, Martin ; Kim, Kyungjoo ; Perego, Mauro ; Parks, Michael L. ; Yang,

  16. Towards consistent nuclear models and comprehensive nuclear data

    Office of Scientific and Technical Information (OSTI)

    evaluations (Conference) | SciTech Connect Towards consistent nuclear models and comprehensive nuclear data evaluations Citation Details In-Document Search Title: Towards consistent nuclear models and comprehensive nuclear data evaluations × 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

  17. Urea and deuterium mixtures at high pressures

    SciTech Connect (OSTI)

    Donnelly, M. Husband, R. J.; Frantzana, A. D.; Loveday, J. S.; Bull, C. L.; Klotz, S.

    2015-03-28

    Urea, like many network forming compounds, has long been known to form inclusion (guest-host) compounds. Unlike other network formers like water, urea is not known to form such inclusion compounds with simple molecules like hydrogen. Such compounds if they existed would be of interest both for the fundamental insight they provide into molecular bonding and as potential gas storage systems. Urea has been proposed as a potential hydrogen storage material [T. A. Strobel et al., Chem. Phys. Lett. 478, 97 (2009)]. Here, we report the results of high-pressure neutron diffraction studies of urea and D{sub 2} mixtures that indicate no inclusion compound forms up to 3.7 GPa.

  18. Scintillating Cocktail Mixtures and the Role of Water on the Optophysical Properties.

    SciTech Connect (OSTI)

    Cordaro, Joseph Gabriel; Feng, Patrick L.; Mengesha, Wondwosen; Murtagh, Dustin; Anstey, Mitchell

    2015-10-01

    Two types of water - containing liquid scinti llation mixtures were prepared in the present work. In the first, m ixtures of 2 - phenylethanol, water, diphenyl phosphate, sodium phenyl phosphate dibasic dihydrate, and the dye 2,5 - diphenyloxazole (PPO) have been investigated as liquid scintillators. In th e second system, nonionic and mixed surfactant systems were investigated in conjunction with water and small amounts of toluene. In both cases, increasing amounts of water led to reductions in the scintillation light yield. Understanding what factors contr ibute to this phenomenon is the focus of this report. Changes in the solution microphase structure, diminishing aromatic content of the cocktail mixtures, and inefficient energy transfer to the dye a ppear to be responsible for the decreased light yield as more water is added . In the 2 - phenylethanol system, the observed experimental results are consistent with the formation of a bicontinuous microemulsion at higher water concentrations, which incorporates PPO and shields it from the quenching effects of the increasing polar matrix. Evidence for this proposed phase chan ge c ome s from light scattering data, photo - and x - ray luminescence measurements, and optical transparency measurements . In the surfactant - based system, the quenching effect of water was found to be less than both commercially - available dioxane - naphthalene mixtures used for scintillation counting as well as the 2 - phenylethanol mixtures described above. The effect of different surfactant mixtures and concentrations were studied, revealing a benefic ial effect upon the scintillation light yield for mixed surfactant mixtures. These results are interpreted in the context of r eactive radical species formation following water ionization , which leads to light - yield quenching in aqueous systems . The presenc e of surfactant(s) in these mixtures enables the formation of organic - rich regions that are spatially separated from the reactive radicals. This hypothesis is consistent with subsequent experiments that showed reduced light - yield quenching in the presence of radical - trapping additives. A notable result from these surfactant studies was the preparation of an aqueous scintillator that was transparent and showed neutron/gamma pulse - shape discrimination. Section II below provides background information on the s ignificance of this finding. The combined work described herein has implications on other efforts to make water - based solution scintillators -- without aromatic content an efficient mechanism for ionizing radiation to sensitize emission from a dye is limited.

  19. Prior-knowledge-based spectral mixture analysis for impervious surface

    Office of Scientific and Technical Information (OSTI)

    mapping (Journal Article) | SciTech Connect SciTech Connect Search Results Journal Article: Prior-knowledge-based spectral mixture analysis for impervious surface mapping Citation Details In-Document Search Title: Prior-knowledge-based spectral mixture analysis for impervious surface mapping In this study, we developed a prior-knowledge-based spectral mixture analysis (PKSMA) to map impervious surfaces by using endmembers derived separately for high- and low-density urban regions. First, an

  20. Cubic Phases in Phosphatidylcholine-Cholesterol Mixtures: Cholesterol as

    Office of Scientific and Technical Information (OSTI)

    Membrane 'Fusogen' (Journal Article) | SciTech Connect Cubic Phases in Phosphatidylcholine-Cholesterol Mixtures: Cholesterol as Membrane 'Fusogen' Citation Details In-Document Search Title: Cubic Phases in Phosphatidylcholine-Cholesterol Mixtures: Cholesterol as Membrane 'Fusogen' X-ray diffraction reveals that mixtures of some unsaturated phosphatidylcholines (PCs) with cholesterol (Chol) readily form inverted bicontinuous cubic phases that are stable under physiological conditions. This

  1. Diesel HCCI with External Mixture Preparation | Department of Energy

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

    with External Mixture Preparation Diesel HCCI with External Mixture Preparation 2004 Diesel Engine Emissions Reduction (DEER) Conference Presentation: The Ohio State University PDF icon 2004_deer_midlam_mohler.pdf More Documents & Publications A Mixed Mode HCCI/DI Engine Based on a Novel Heavy Fuel Atomizer Control-Oriented Modeling for HCCI Combustion and Multi-Cylinder HCCI Experimental Activities Mixed-mode diesel HCCI with External Mixture Formation: Preliminary Results

  2. Cubic Phases in Phosphatidylcholine-Cholesterol Mixtures: Cholesterol...

    Office of Scientific and Technical Information (OSTI)

    ... SCIENCE; CELL MEMBRANES; CHOLESTEROL; LECITHINS; MIXTURES; CUBIC LATTICES; PHASE TRANSFORMATIONS; TRANSIENTS; X-RAY DIFFRACTION Word Cloud More Like This Full Text Journal ...

  3. Specific heat and thermal conductivity of explosives, mixtures...

    Office of Scientific and Technical Information (OSTI)

    Specific heat and thermal conductivity of explosives, mixtures, and plastic-bonded explosives determined experimentally Baytos, J.F. 45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL...

  4. Determining inert content in coal dust/rock dust mixture

    DOE Patents [OSTI]

    Sapko, Michael J. (Finleyville, PA); Ward, Jr., Jack A. (Oakmont, PA)

    1989-01-01

    A method and apparatus for determining the inert content of a coal dust and rock dust mixture uses a transparent window pressed against the mixture. An infrared light beam is directed through the window such that a portion of the infrared light beam is reflected from the mixture. The concentration of the reflected light is detected and a signal indicative of the reflected light is generated. A normalized value for the generated signal is determined according to the relationship .phi.=(log i.sub.c `log i.sub.co) / (log i.sub.c100 -log i.sub.co) where i.sub.co =measured signal at 0% rock dust i.sub.c100 =measured signal at 100% rock dust i.sub.c =measured signal of the mixture. This normalized value is then correlated to a predetermined relationship of .phi. to rock dust percentage to determine the rock dust content of the mixture. The rock dust content is displayed where the percentage is between 30 and 100%, and an indication of out-of-range is displayed where the rock dust percent is less than 30%. Preferably, the rock dust percentage (RD%) is calculated from the predetermined relationship RD%=100+30 log .phi.. where the dust mixture initially includes moisture, the dust mixture is dried before measuring by use of 8 to 12 mesh molecular-sieves which are shaken with the dust mixture and subsequently screened from the dust mixture.

  5. Prediction of New Hydrogen Storage Compounds and Mixtures

    Broader source: Energy.gov [DOE]

    Presentation on the Prediction of New Hydrogen Storage Compounds and Mixtures given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

  6. Exact solution of the self-consistent Vlasov equation

    SciTech Connect (OSTI)

    Morawetz, K.

    1997-03-01

    An analytical solution of the self-consistent Vlasov equation is presented. The time evolution is entirely determined by the initial distribution function. The largest Lyapunov exponent is calculated analytically. For special parameters of the potential a positive Lyapunov exponent is possible. This model may serve as a check for numerical codes solving self-consistent Vlasov equations. The here presented method is also applicable for any system with an analytical solution of the Hamilton equation for the form factor of the potential. {copyright} {ital 1997} {ital The American Physical Society}

  7. Consistency test of neutrinoless double beta decay with one isotope

    SciTech Connect (OSTI)

    Duerr, Michael; Lindner, Manfred [Max-Planck-Institut fuer Kernphysik, Postfach 10 39 80, 69029 Heidelberg (Germany); Zuber, Kai [Technical University Dresden, Institut fuer Kern- und Teilchenphysik, 01069 Dresden (Germany)

    2011-11-01

    We discuss a consistency test which makes it possible to discriminate unknown nuclear background lines from neutrinoless double beta decay with only one isotope. By considering both the transition to the ground state and to the first excited 0{sup +} state, a sufficiently large detector can reveal if neutrinoless double beta decay or some other nuclear physics process is at work. Such a detector could therefore simultaneously provide a consistency test for a certain range of Majorana masses and be sensitive to lower values of the effective Majorana mass .

  8. Process for the synthesis of aliphatic alcohol-containing mixtures

    DOE Patents [OSTI]

    Greene, Marvin I. (Oradell, NJ); Gelbein, Abraham P. (Morristown, NJ)

    1984-01-01

    A process for the synthesis of mixtures which include saturated aliphatic alcohols is disclosed. In the first step of the process, the first catalyst activation stage, a catalyst, which comprises the oxides of copper, zinc, aluminum, potassium and one or two additional metals selected from the group consisting of chromium, magnesium, cerium, cobalt, thorium and lanthanum, is partially activated. In this step, a reducing gas stream, which includes hydrogen and at least one inert gas, flows past the catalyst at a space velocity of up to 5,000 liters (STP) per hour, per kilogram of catalyst. The partially activated catalyst is then subjected to the second step of the process, second-stage catalyst activation. In this step, the catalyst is contacted by an activation gas stream comprising hydrogen and carbon monoxide present in a volume ratio of 0.5:1 and 4:1, respectively, at a temperature of 200.degree. to 450.degree. C. and a pressure of between 35 and 200 atmospheres. The activation gas flows at a space velocity of from 1,000 to 20,000 liters (STP) per hour, per kilogram of catalyst. Second-stage activation continues until the catalyst is contacted with at least 500,000 liters (STP) of activation gas per kilogram of catalyst. The fully activated catalyst, in the third step of the process, contacts a synthesis gas stream comprising hydrogen and carbon monoxide.

  9. Process for the synthesis of aliphatic alcohol-containing mixtures

    DOE Patents [OSTI]

    Greene, M.I.; Gelbein, A.P.

    1984-10-16

    A process for the synthesis of mixtures which include saturated aliphatic alcohols is disclosed. In the first step of the process, the first catalyst activation stage, a catalyst, which comprises the oxides of copper, zinc, aluminum, potassium and one or two additional metals selected from the group consisting of chromium, magnesium, cerium, cobalt, thorium and lanthanum, is partially activated. In this step, a reducing gas stream, which includes hydrogen and at least one inert gas, flows past the catalyst at a space velocity of up to 5,000 liters (STP) per hour, per kilogram of catalyst. The partially activated catalyst is then subjected to the second step of the process, second-stage catalyst activation. In this step, the catalyst is contacted by an activation gas stream comprising hydrogen and carbon monoxide present in a volume ratio of 0.5:1 and 4:1, respectively, at a temperature of 200 to 450 C and a pressure of between 35 and 200 atmospheres. The activation gas flows at a space velocity of from 1,000 to 20,000 liters (STP) per hour, per kilogram of catalyst. Second-stage activation continues until the catalyst is contacted with at least 500,000 liters (STP) of activation gas per kilogram of catalyst. The fully activated catalyst, in the third step of the process, contacts a synthesis gas stream comprising hydrogen and carbon monoxide.

  10. Characterization and modeling of multiphase mixtures from deep, subsea wells

    SciTech Connect (OSTI)

    Song, S.; Hill, A.D.

    1996-09-01

    The effects of flow in a vertical pipe on the flow in subsequent horizontal pipes were investigated by performing both experimental and theoretical studies. This geometry mimics production from subsea wells connected to subsea horizontal flow lines. The fluids were conducted into a 153-meter deep well through two different casings, allowing the mixtures to flow up through a 5.08 cm ID vertical pipe and then into a horizontal flow loop which consists of two pipes with 6.35 cm ID and 18.4 cm ID, respectively. The flow regime behaviors in the horizontal pipes were studied for a wide range of flow rates. From the tests, it was found that the flow regimes in the small horizontal pipe were greatly affected by the flows in the vertical pipe while the flow regimes in the large horizontal pipe were hardly affected. A theoretical model based on wave mechanics was developed to simulate the process of the liquid slugs formed in the vertical pipe being carried over into the horizontal pipe. The theoretical predictions matched the experimental observations very well. The results of this study will greatly benefit the understanding of the flow regime behavior that will occur in deep, subsea flow lines transporting multiple phases from subsea completions.

  11. Nanostructures of Liquid Crystal Phases in Mixtures of Bent-core and Rod-shaped Molecules

    SciTech Connect (OSTI)

    S Hong; R Verduzco; J Gleeson; S Sprunt; A Jakli

    2011-12-31

    We report small angle x-ray scattering (SAXS) studies of isotropic, nematic, and smectic mesophases formed by binary mixtures of bent-core (BC) and rod-shaped (RS) molecules. While optical studies indicate that the components are fully miscible, SAXS reveals fascinating structures that are consistent with segregation on a nanoscopic scale. We find that tilted smectic clusters, which have been previously reported in both the nematic and isotropic states of the pure BC materials, are also present in mixtures with up to 50 wt% of the RS compound; this is consistent with previous dielectric and flexoelectric studies on such mixtures. Unexpectedly in this concentration range the clusters are present in the isotropic and in the induced smectic phase range, as well as throughout the nematic phase. The results in the smectic phase also reveal complex layering phenomena, providing important insight into the interaction between bent and rod-shaped molecules. These studies will be crucial in the design of promising new functional nanomaterials.

  12. Nanostructures of liquid crystal phases in mixtures of bent-core and rod-shaped molecules

    SciTech Connect (OSTI)

    Hong, S. H.; Gleeson, J. T.; Sprunt, S.; Verduzco, R.; Jakli, A.

    2011-06-15

    We report small angle x-ray scattering (SAXS) studies of isotropic, nematic, and smectic mesophases formed by binary mixtures of bent-core (BC) and rod-shaped (RS) molecules. While optical studies indicate that the components are fully miscible, SAXS reveals fascinating structures that are consistent with segregation on a nanoscopic scale. We find that tilted smectic clusters, which have been previously reported in both the nematic and isotropic states of the pure BC materials, are also present in mixtures with up to 50 wt% of the RS compound; this is consistent with previous dielectric and flexoelectric studies on such mixtures. Unexpectedly in this concentration range the clusters are present in the isotropic and in the induced smectic phase range, as well as throughout the nematic phase. The results in the smectic phase also reveal complex layering phenomena, providing important insight into the interaction between bent and rod-shaped molecules. These studies will be crucial in the design of promising new functional nanomaterials.

  13. Non-trivial checks of novel consistency relations

    SciTech Connect (OSTI)

    Berezhiani, Lasha; Khoury, Justin; Wang, Junpu E-mail: jkhoury@sas.upenn.edu

    2014-06-01

    Single-field perturbations satisfy an infinite number of consistency relations constraining the squeezed limit of correlation functions at each order in the soft momentum. These can be understood as Ward identities for an infinite set of residual global symmetries, or equivalently as Slavnov-Taylor identities for spatial diffeomorphisms. In this paper, we perform a number of novel, non-trivial checks of the identities in the context of single field inflationary models with arbitrary sound speed. We focus for concreteness on identities involving 3-point functions with a soft external mode, and consider all possible scalar and tensor combinations for the hard-momentum modes. In all these cases, we check the consistency relations up to and including cubic order in the soft momentum. For this purpose, we compute for the first time the 3-point functions involving 2 scalars and 1 tensor, as well as 2 tensors and 1 scalar, for arbitrary sound speed.

  14. Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model

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

    Kutepov, A. L.

    2015-07-22

    Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ₁ from the first-order perturbation theory, and the exact vertex ΓE). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open question—which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT.more » It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.« less

  15. GWI plan ensures focused, consistent approach to improvements | Y-12

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

    National Security Complex GWI plan ensures focused, ... GWI plan ensures focused, consistent approach to improvements Posted: July 9, 2015 - 4:31pm General Workplace Improvement projects are underway at both sites, including the modernization of Building 9119's auditorium, which will provide a large group meeting room inside the protected area at Y-12. Three years ago as part of the Quality of Life initiative, Y-12 Production developed a standardized checklist for evaluating livability in

  16. Diagnostic Mass-Consistent Wind Field Monte Carlo Dispersion Model

    Energy Science and Technology Software Center (OSTI)

    1991-01-01

    MATHEW generates a diagnostic mass-consistent, three-dimensional wind field based on point measurements of wind speed and direction. It accounts for changes in topography within its calculational domain. The modeled wind field is used by the Langrangian ADPIC dispersion model. This code is designed to predict the atmospheric boundary layer transport and diffusion of neutrally bouyant, non-reactive species as well as first-order chemical reactions and radioactive decay (including daughter products).

  17. System for identifying known materials within a mixture of unknowns

    DOE Patents [OSTI]

    Wagner, J.S.

    1999-07-20

    One or both of two methods and systems are used to determine concentration of a known material in an unknown mixture on the basis of the measured interaction of electromagnetic waves upon the mixture. One technique is to utilize a multivariate analysis patch technique to develop a library of optimized patches of spectral signatures of known materials containing only those pixels most descriptive of the known materials by an evolutionary algorithm. Identity and concentration of the known materials within the unknown mixture is then determined by minimizing the residuals between the measurements from the library of optimized patches and the measurements from the same pixels from the unknown mixture. Another technique is to train a neural network by the genetic algorithm to determine the identity and concentration of known materials in the unknown mixture. The two techniques may be combined into an expert system providing cross checks for accuracy. 37 figs.

  18. System for identifying known materials within a mixture of unknowns

    DOE Patents [OSTI]

    Wagner, John S. (Albuquerque, NM)

    1999-01-01

    One or both of two methods and systems are used to determine concentration of a known material in an unknown mixture on the basis of the measured interaction of electromagnetic waves upon the mixture. One technique is to utilize a multivariate analysis patch technique to develop a library of optimized patches of spectral signatures of known materials containing only those pixels most descriptive of the known materials by an evolutionary algorithm. Identity and concentration of the known materials within the unknown mixture is then determined by minimizing the residuals between the measurements from the library of optimized patches and the measurements from the same pixels from the unknown mixture. Another technique is to train a neural network by the genetic algorithm to determine the identity and concentration of known materials in the unknown mixture. The two techniques may be combined into an expert system providing cross checks for accuracy.

  19. Method for identifying known materials within a mixture of unknowns

    DOE Patents [OSTI]

    Wagner, John S. (Albuquerque, NM)

    2000-01-01

    One or both of two methods and systems are used to determine concentration of a known material in an unknown mixture on the basis of the measured interaction of electromagnetic waves upon the mixture. One technique is to utilize a multivariate analysis patch technique to develop a library of optimized patches of spectral signatures of known materials containing only those pixels most descriptive of the known materials by an evolutionary algorithm. Identity and concentration of the known materials within the unknown mixture is then determined by minimizing the residuals between the measurements from the library of optimized patches and the measurements from the same pixels from the unknown mixture. Another technique is to train a neural network by the genetic algorithm to determine the identity and concentration of known materials in the unknown mixture. The two techniques may be combined into an expert system providing cross checks for accuracy.

  20. IGNITION IMPROVEMENT OF LEAN NATURAL GAS MIXTURES

    SciTech Connect (OSTI)

    Jason M. Keith

    2005-02-01

    This report describes work performed during a thirty month project which involves the production of dimethyl ether (DME) on-site for use as an ignition-improving additive in a compression-ignition natural gas engine. A single cylinder spark ignition engine was converted to compression ignition operation. The engine was then fully instrumented with a cylinder pressure transducer, crank shaft position sensor, airflow meter, natural gas mass flow sensor, and an exhaust temperature sensor. Finally, the engine was interfaced with a control system for pilot injection of DME. The engine testing is currently in progress. In addition, a one-pass process to form DME from natural gas was simulated with chemical processing software. Natural gas is reformed to synthesis gas (a mixture of hydrogen and carbon monoxide), converted into methanol, and finally to DME in three steps. Of additional benefit to the internal combustion engine, the offgas from the pilot process can be mixed with the main natural gas charge and is expected to improve engine performance. Furthermore, a one-pass pilot facility was constructed to produce 3.7 liters/hour (0.98 gallons/hour) DME from methanol in order to characterize the effluent DME solution and determine suitability for engine use. Successful production of DME led to an economic estimate of completing a full natural gas-to-DME pilot process. Additional experimental work in constructing a synthesis gas to methanol reactor is in progress. The overall recommendation from this work is that natural gas to DME is not a suitable pathway to improved natural gas engine performance. The major reasons are difficulties in handling DME for pilot injection and the large capital costs associated with DME production from natural gas.

  1. Gas mixture for diffuse-discharge switch

    DOE Patents [OSTI]

    Christophorou, Loucas G. (Oak Ridge, TN); Carter, James G. (Knoxville, TN); Hunter, Scott R. (Oak Ridge, TN)

    1984-01-01

    Gaseous medium in a diffuse-discharge switch of a high-energy pulse generator is formed of argon combined with a compound selected from the group consisting of CF.sub.4, C.sub.2 F.sub.6, C.sub.3 F.sub.8, n-C.sub.4 F.sub.10, WF.sub.6, (CF.sub.3).sub.2 S and (CF.sub.3).sub.2 O.

  2. Gas mixture for diffuse-discharge switch

    DOE Patents [OSTI]

    Christophorou, L.G.; Carter, J.G.; Hunter, S.R.

    1982-08-31

    Gaseous medium in a diffuse-discharge switch of a high-energy pulse generator is formed of argon combined with a compound selected from the group consisting of CF/sub 4/, C/sub 2/F/sub 6/, C/sub 3/F/sub 8/, n-C/sub 4/F/sub 10/, WF/sub 6/, (CF/sub 3/)/sub 2/S and (CF/sub 3/)/sub 2/O.

  3. Small-angle x-ray scattering measurements of the microstructure of liquid helium mixtures adsorbed in aerogel

    SciTech Connect (OSTI)

    Lurio, L. B.; Mulders, N.; Paetkau, M.; Chan, M. H. W.; Mochrie, S. G. J. [Department of Physics, Northern Illinois University, DeKalb, Illinois 60115 (United States); Department of Physics, University of Delaware, Newark, Delaware 19716 (United States); Department of Physics and Astronomy, Okanagan College, British Columbia V1Y4X8 (Canada); Department of Physics, Pennsylvania State University, University Park, Pennsylvania 16802 (United States); Department of Physics, Yale University, New Haven, Connecticut 06511 (United States)

    2007-07-15

    Small-angle x-ray scattering (SAXS) was used to measure the microstructure of isotopic mixtures of {sup 3}He and {sup 4}He adsorbed into silica aerogels as a function of temperature and {sup 3}He concentration. The SAXS measurements could be well described by the formation of a nearly pure film of {sup 4}He which separates from the bulk mixture onto the aerogel strands and which thickens with decreasing temperature. Previous observations of a superfluid {sup 3}He-rich phase are consistent with superfluidity existing within this film phase. Observed differences between different density aerogels are explained in terms of the depletion of {sup 4}He from the bulk mixture due to film formation.

  4. Gas mixtures for gas-filled particle detectors

    DOE Patents [OSTI]

    Christophorou, Loucas G.; McCorkle, Dennis L.; Maxey, David V.; Carter, James G.

    1980-01-01

    Improved binary and tertiary gas mixtures for gas-filled particle detectors are provided. The components are chosen on the basis of the principle that the first component is one gas or mixture of two gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a gas (Ar) having a very small cross section at and below aout 0.5 eV, whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electron field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

  5. Gas mixtures for gas-filled radiation detectors

    DOE Patents [OSTI]

    Christophorou, Loucas G.; McCorkle, Dennis L.; Maxey, David V.; Carter, James G.

    1982-01-05

    Improved binary and ternary gas mixtures for gas-filled radiation detectors are provided. The components are chosen on the basis of the principle that the first component is one molecular gas or mixture of two molecular gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a noble gas having a very small cross section at and below about 1.0 eV, whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electric field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

  6. Improved gas mixtures for gas-filled particle detectors

    DOE Patents [OSTI]

    Christophorou, L.G.; McCorkle, D.L.; Maxey, D.V.; Carter, J.G.

    Improved binary and tertiary gas mixture for gas-filled particle detectors are provided. The components are chosen on the basis of the principle that the first component is one gas or mixture of two gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a gas (Ar) having a very small cross section at and below about 0.5 eV; whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electron field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

  7. Improved gas mixtures for gas-filled radiation detectors

    DOE Patents [OSTI]

    Christophorou, L.G.; McCorkle, D.L.; Maxey, D.V.; Carter, J.G.

    1980-03-28

    Improved binary and ternary gas mixtures for gas-filled radiation detectors are provided. The components are chosen on the basis of the principle that the first component is one molecular gas or mixture of two molecular gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a noble gas having a very small cross section at and below about 1.0 eV, whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electric field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

  8. Measuring consistent masses for 25 Milky Way globular clusters

    SciTech Connect (OSTI)

    Kimmig, Brian; Seth, Anil; Ivans, Inese I.; Anderton, Tim; Gregersen, Dylan; Strader, Jay; Caldwell, Nelson

    2015-02-01

    We present central velocity dispersions, masses, mass-to-light ratios (M/Ls ), and rotation strengths for 25 Galactic globular clusters (GCs). We derive radial velocities of 1951 stars in 12 GCs from single order spectra taken with Hectochelle on the MMT telescope. To this sample we add an analysis of available archival data of individual stars. For the full set of data we fit King models to derive consistent dynamical parameters for the clusters. We find good agreement between single-mass King models and the observed radial dispersion profiles. The large, uniform sample of dynamical masses we derive enables us to examine trends of M/L with cluster mass and metallicity. The overall values of M/L and the trends with mass and metallicity are consistent with existing measurements from a large sample of M31 clusters. This includes a clear trend of increasing M/L with cluster mass and lower than expected M/Ls for the metal-rich clusters. We find no clear trend of increasing rotation with increasing cluster metallicity suggested in previous work.

  9. Modeling And Measurements Of The Arc Plasma In A Mixture Of Gases

    SciTech Connect (OSTI)

    Pawelec, E.; KsiaPzek, I.

    2006-01-15

    Radial distributions of Ar mass fractions and temperatures in plasmas produced in a wall-stabilized arc have been calculated. Modeling have been performed for many different mixtures of Ar+N2 and three different arc currents. The obtained results show that the radial distributions of Ar mass fractions strongly depend on the chemical composition of the plasma. In plasmas containing large amount of Ar the distributions have local minima at the arc axis (in high temperature plasma regions), whereas in plasmas consisting mainly of nitrogen the distributions reveal maxima on the discharge axis. Those features seem to be connected with the dissociation of the nitrogen.

  10. On consistent kinetic and derivative interactions for gravitons

    SciTech Connect (OSTI)

    Noller, Johannes

    2015-04-17

    The only known fully ghost-free and consistent Lorentz-invariant kinetic term for a graviton (or indeed for any spin-2 field) is the Einstein-Hilbert term. Here we propose and investigate a new candidate family of kinetic interactions and their extensions to derivative interactions involving several spin-2 fields. These new terms generically break diffeomorphism invariance(s) and as a result can lead to the propagation of 5 degrees of freedom for a single spin-2 field — analogous to ghost-free Massive Gravity. We discuss under what circumstances these new terms can be used to build healthy effective field theories and in the process establish the ‘Jordan’ and ‘Einstein’ frame pictures for Massive-, Bi- and Multi-Gravity.

  11. Second-order model selection in mixture experiments

    SciTech Connect (OSTI)

    Redgate, P.E.; Piepel, G.F.; Hrma, P.R.

    1992-07-01

    Full second-order models for q-component mixture experiments contain q(q+l)/2 terms, which increases rapidly as q increases. Fitting full second-order models for larger q may involve problems with ill-conditioning and overfitting. These problems can be remedied by transforming the mixture components and/or fitting reduced forms of the full second-order mixture model. Various component transformation and model reduction approaches are discussed. Data from a 10-component nuclear waste glass study are used to illustrate ill-conditioning and overfitting problems that can be encountered when fitting a full second-order mixture model. Component transformation, model term selection, and model evaluation/validation techniques are discussed and illustrated for the waste glass example.

  12. Calculate Gas Phase Transport Properties of Pure Species and Mixtures

    Energy Science and Technology Software Center (OSTI)

    1997-10-20

    DRFM is a set of routines and data bases used to calculate gas phase transport properties of pure species and mixtures. The program(s) may stand alone or may be used as part of a larger simulation.

  13. Evaluating mixture adsorption models using molecular simulation | Center

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

    for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Evaluating mixture adsorption models using molecular simulation Previous Next List Joseph A. Swisher, Li-Chiang Lin, Jihan Kim, Berend Smit, AICHE J., 59, 3054-3064 (2013) DOI: 10.1002/aic.14058 Abstract: The design of adsorption-based separation processes using novel adsorbents requires reliable data for the adsorption of fluid mixtures on candidate adsorbents. Due to the difficulty of generating sufficient data

  14. Transport in a highly asymmetric binary fluid mixture (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Transport in a highly asymmetric binary fluid mixture Citation Details In-Document Search Title: Transport in a highly asymmetric binary fluid mixture We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are compared with estimates based on the Enskog transport theory and effective medium theories

  15. Methods of separating short half-life radionuclides from a mixture of radionuclides

    DOE Patents [OSTI]

    Bray, L.A.; Ryan, J.L.

    1998-09-15

    The present invention is a method of obtaining a radionuclide product selected from the group consisting of {sup 223}Ra and {sup 225}Ac, from a radionuclide ``cow`` of {sup 227}Ac or {sup 229}Th respectively. The method comprises the steps of (a) permitting ingrowth of at least one radionuclide daughter from said radionuclide ``cow`` forming an ingrown mixture; (b) insuring that the ingrown mixture is a nitric acid ingrown mixture; (c) passing the nitric acid ingrown mixture through a first nitrate form ion exchange column which permits separating the ``cow`` from at least one radionuclide daughter; (d) insuring that the at least one radionuclide daughter contains the radionuclide product; (e) passing the at least one radionuclide daughter through a second ion exchange column and separating the at least one radionuclide daughter from the radionuclide product and (f) recycling the at least one radionuclide daughter by adding it to the ``cow``. In one embodiment the radionuclide ``cow`` is the {sup 227}Ac, the at least one daughter radionuclide is a {sup 227}Th and the product radionuclide is the {sup 223}Ra and the first nitrate form ion exchange column passes the {sup 227}Ac and retains the {sup 227}Th. In another embodiment the radionuclide ``cow`` is the {sup 229}Th, the at least one daughter radionuclide is a {sup 225}Ra and said product radionuclide is the {sup 225}Ac and the {sup 225}Ac and nitrate form ion exchange column retains the {sup 229}Th and passes the {sup 225}Ra/Ac. 8 figs.

  16. Methods of separating short half-life radionuclides from a mixture of radionuclides

    DOE Patents [OSTI]

    Bray, Lane A. (Richland, WA); Ryan, Jack L. (West Richland, WA)

    1998-01-01

    The present invention is a method of obtaining a radionuclide product selected from the group consisting of .sup.223 Ra and .sup.225 Ac, from a radionuclide "cow" of .sup.227 Ac or .sup.229 Th respectively. The method comprises the steps of a) permitting ingrowth of at least one radionuclide daughter from said radionuclide "cow" forming an ingrown mixture; b) insuring that the ingrown mixture is a nitric acid ingrown mixture; c) passing the nitric acid ingrown mixture through a first nitrate form ion exchange column which permits separating the "cow" from at least one radionuclide daughter; d) insuring that the at least one radionuclide daughter contains the radionuclide product; e) passing the at least one radionuclide daughter through a second ion exchange column and separating the at least one radionuclide daughter from the radionuclide product and f) recycling the at least one radionuclide daughter by adding it to the "cow". In one embodiment the radionuclide "cow" is the .sup.227 Ac, the at least one daughter radionuclide is a .sup.227 Th and the product radionuclide is the .sup.223 Ra and the first nitrate form ion exchange column passes the .sup.227 Ac and retains the .sup.227 Th. In another embodiment the radionuclide "cow"is the .sup.229 Th, the at least one daughter radionuclide is a .sup.225 Ra and said product radionuclide is the .sup.225 Ac and the .sup.225 Ac and nitrate form ion exchange column retains the .sup.229 Th and passes the .sup.225 Ra/Ac.

  17. A consistent approach to falsifying ?CDM with rare galaxy clusters

    SciTech Connect (OSTI)

    Harrison, Ian; Hotchkiss, Shaun E-mail: shaun.hotchkiss@helsinki.fi

    2013-07-01

    We consider methods with which to answer the question ''is any observed galaxy cluster too unusual for ?CDM?'' After emphasising that many previous attempts to answer this question will overestimate the confidence level at which ?CDM can be ruled out, we outline a consistent approach to these rare clusters, which allows the question to be answered. We define three statistical measures, each of which are sensitive to changes in cluster populations arising from different modifications to the cosmological model. We also use these properties to define the ''equivalent mass at redshift zero'' for a cluster — the mass of an equally unusual cluster today. This quantity is independent of the observational survey in which the cluster was found, which makes it an ideal proxy for ranking the relative unusualness of clusters detected by different surveys. These methods are then used on a comprehensive sample of observed galaxy clusters and we confirm that all are less than 2? deviations from the ?CDM expectation. Whereas we have only applied our method to galaxy clusters, it is applicable to any isolated, collapsed, halo. As motivation for future surveys, we also calculate where in the mass redshift plane the rarest halo is most likely to be found, giving information as to which objects might be the most fruitful in the search for new physics.

  18. First principles molecular dynamics without self-consistent field optimization

    SciTech Connect (OSTI)

    Souvatzis, Petros; Niklasson, Anders M. N.

    2014-01-28

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

  19. Single-field consistency relations of large scale structure

    SciTech Connect (OSTI)

    Creminelli, Paolo; Noreña, Jorge; Simonovi?, Marko; Vernizzi, Filippo E-mail: jorge.norena@icc.ub.edu E-mail: filippo.vernizzi@cea.fr

    2013-12-01

    We derive consistency relations for the late universe (CDM and ?CDM): relations between an n-point function of the density contrast ? and an (n+1)-point function in the limit in which one of the (n+1) momenta becomes much smaller than the others. These are based on the observation that a long mode, in single-field models of inflation, reduces to a diffeomorphism since its freezing during inflation all the way until the late universe, even when the long mode is inside the horizon (but out of the sound horizon). These results are derived in Newtonian gauge, at first and second order in the small momentum q of the long mode and they are valid non-perturbatively in the short-scale ?. In the non-relativistic limit our results match with [1]. These relations are a consequence of diffeomorphism invariance; they are not satisfied in the presence of extra degrees of freedom during inflation or violation of the Equivalence Principle (extra forces) in the late universe.

  20. ERUPTION OF A SOLAR FILAMENT CONSISTING OF TWO THREADS

    SciTech Connect (OSTI)

    Bi Yi; Jiang Yunchun; Li Haidong; Hong Junchao; Zheng Ruisheng E-mail: jyc@ynao.ac.cn

    2012-10-10

    The trigger and driving mechanism for the eruption of a filament consisting of two dark threads was studied with unprecedented high cadence and resolution of He II 304 A observations made by the Atmospheric Imagining Assembly (AIA) on board the Solar Dynamics Observatory (SDO) and the observations made by the Solar Magnetic Activity Research Telescope and the Extreme Ultraviolet Imager (EUVI) telescope on board the Solar Terrestrial Relations Observatory Ahead (STEREO-A). The filament was located at the periphery of the active region NOAA 11228 and erupted on 2011 June 6. At the onset of the eruption, a turbulent filament thread was found to be heated and to elongate in stride over a second one. After it rose slowly, most interestingly, the elongating thread was driven to contact and interact with the second one, and it then erupted with its southern leg being wrapped by a newly formed thread produced by the magnetic reconnection between fields carried by the two threads. Combining the observations from STEREO-A/EUVI and SDO/AIA 304 A images, the three-dimensional shape of the axis of the filament was obtained and it was found that only the southern leg of the eruptive filament underwent rotation. We suggest that the eruption was triggered by the reconnection of the turbulent filament thread and the surrounding magnetic field, and that it was mainly driven by the kink instability of the southern leg of the eruptive filament that possessed a more twisted field introduced by the reconnection-produced thread.

  1. THE PRODUCT CONSISTENCY TEST HOW AND WHY IT WAS DEVELOPED

    SciTech Connect (OSTI)

    Jantzen, C; Ned Bibler, N

    2008-12-15

    The Product Consistency Test (PCT), American Society for Testing Materials (ASTM) Standard C1285, is currently used world wide for testing glass and glass-ceramic waste forms for high level waste (HLW), low level waste (LLW), and hazardous wastes. Development of the PCT was initiated in 1986 because HLW glass waste forms required extensive characterization before actual production began and required continued characterization during production ({ge}25 years). Non-radioactive startup was in 1994 and radioactive startup was in 1996. The PCT underwent extensive development from 1986-1994 and became an ASTM consensus standard in 1994. During the extensive laboratory testing and inter- and intra-laboratory round robins using non-radioactive and radioactive glasses, the PCT was shown to be very reproducible, to yield reliable results rapidly, to distinguish between glasses of different durability and homogeneity, and to easily be performed in shielded cell facilities with radioactive samples. In 1997, the scope was broadened to include hazardous and mixed (radioactive and hazardous) waste glasses. In 2002, the scope was broadened to include glass-ceramic waste forms which are currently being recommended for second generation nuclear wastes yet to be generated in the nuclear renaissance. Since the PCT has proven useful for glass-ceramics with up to 75% ceramic component and has been used to evaluate Pu ceramic waste forms, the use of this test for other ceramic/mineral waste forms such as geopolymers, hydroceramics, and fluidized bed steam reformer mineralized product is under investigation.

  2. IMPROVING CONSISTENCY OF PERFORMANCE ASSESSMENTS IN THE DOE COMPLEX

    SciTech Connect (OSTI)

    Seitz, R; Elmer Wilhite, E

    2009-01-20

    The low-level waste (LLW) performance assessment (PA) process has been traditionally focused on disposal facilities at a few United States Department of Energy (USDOE) sites and commercial disposal facilities. In recent years, there has been a dramatic increase in the scope of the use of PA-like modeling approaches, involving multiple activities, facilities, contractors and regulators. The scope now includes, for example: (1) National Environmental Policy Act (NEPA) assessments, (2) CERCLA disposal cells, (3) Waste Determinations and High-Level Waste (HLW) Closure activities, (4) Potential on-site disposal of Transuranic (TRU) waste, and (5) In-situ decommissioning (including potential use of existing facilities for disposal). The dramatic increase in the variety of activities requiring more detailed modeling has resulted in a similar increase in the potential for inconsistency in approaches both at a site and complexwide scale. This paper includes a summary of USDOE Environmental Management (EM) sponsored initiatives and activities for improved consistency. New initiatives entitled the Performance Assessment Community of Practice and Performance Assessment Assistance Team are also introduced.

  3. Study of lay people's perceptions of appropriate management of gasoline/soil mixtures, hazardous waste mixtures, and trash/garbage mixtures

    SciTech Connect (OSTI)

    Simon, L.E.

    1988-01-01

    The method used was a researcher-developed questionnaire that was given to San Diego residents who were either Naval Reservists or worked at the corporate headquarters of a fast food chain. The respondents were chosen to yield a cross section of lay people. The forced-choice questionnaire asked identical questions about each of the wastes. The sequence in which each waste appeared was varied in order not to imply a ranking. One-way ANOVA and Bonferroni's Method was used to identify any significant differences. On all eight elements, there was a significant difference between each of the wastes at the p < .05 level. Lay people perceive a significant difference in what constitutes appropriate management of the three waste mixtures. Lay people who participated in the study saw Gasoline/Soil Mixtures as requiring management that was significantly more lenient that what they saw as needed for Hazardous Waste Mixtures and significantly more strict than what they saw as needed for Trash/Garbage Mixtures. The establishment of an intermediate category of solid waste between the existing categories of Hazardous Waste and Non-Hazardous Waste was clearly identified as a possibility by the respondents. If such a category were established it would: (1) clarify and resolve existing contradictions between various regulations; (2) reduce unnecessary filling of scarce hazardous waste disposal capacity; (3) reduce uncertainty, delay and expense to businesses trying to comply with the regulations.

  4. 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

  5. Leaching of mixtures of biochar and fly ash

    SciTech Connect (OSTI)

    Palumbo, Anthony V.; Porat, Iris; Phillips, Jana R.; Amonette, James E.; Drake, Meghan M.; Brown, Steven D.; Schadt, Christopher W.

    2009-06-22

    Increasing atmospheric levels of greenhouse gases, especially CO2, and their effects on global temperature have led to interest in the possibility of carbon storage in terrestrial environments. Both the residual char from biomass pyrolysis (biochar) and fly ash from coal combustion have the potential to significantly expand terrestrial sequestration options. Both biochar and fly ash also have potentially beneficial effects on soil properties. Fly ash has been shown to increase porosity, water-holding capacity, pH, conductivity, and dissolved SO42-, CO32-, Cl- and basic cations. Adding biochar to soil generally raises pH, increases total nitrogen and total phosphorous, encourages greater root development, improves cation exchange capacity and decreases available aluminum. A combination of these benefits likely is responsible for observed increases in yields for crops such as corn and sugarcane. In addition, it has been found that soils with added biochar emit lower amounts of other greenhouse gases (methane and nitrous oxide) than do unamended soils. Biochar and fly ash amendments may be useful in promoting terrestrial carbon sequestration on currently underutilized and degraded lands. For example, about 1% of the US surface lands consist of previously mined lands or highway rights-of-way. Poorly managed lands could count for another 15% of US area. Biochar and fly ash amendments could increase productivity of these lands and increase carbon storage in the soil. Previous results showed minimal leaching of organic carbon and metals from a variety of fly ashes. In the present study, we examined the properties of mixtures of biochar, fly ash, and soil and evaluated the leaching of organic carbon and metals from these mixtures. The carbon sorption experiments showed release of carbon from biochar, rather than sorption, except at the highest concentrations in the Biochar HW sample. Similar results were obtained by others for oxidative leaching of bituminous coal, in which more C was released as dissolved C than was oxidized to CO2 by the oxygen in water. We confirmed that both fly ash and two types of biochar (oak char [OKEB], and hardwood [HW] char) exhibited minimal leaching of heavy metals including Cr, Ni, Zn, Ga, and Ag, and no detectable leaching of Pb or Cd (data not shown) under the conditions tested. The Biochar HW had a slightly higher C/N ratio (334) and pH (7.7) than did the Biochar OKEB (284 and 6.5). There was no toxicity exhibited by the fly ash (not shown) or biochar leachates as measured by the Microtox© assay under the conditions tested. In previous results no toxicity was reported in testing the fly ash samples except for one high-pH sample. The most notable leachate component from both types of biochar, but not the fly ash, was organic carbon with the HW biochar leaching less organic carbon than the OKEB biochar (5.71 ppm vs. 59.3 ppm). Alone (in batch sorption experiments), or in mixtures of 90% soil and 10% biochar (column studies), we noted significant loss of carbon from the biochar into soluble components. However, when we added fly ash to the column experiments (80% soil, 10% fly ash, and 10% biochar) we observed significant decreases in the amounts of C leached (20% for HW, and 47% for OKEB). The results indicate that applying a combination of fly ash and biochar may result in maximizing the amount of carbon sequestration in soil while also increasing beneficial soil properties and fertility. The lower amount of carbon leached from the HW biochar compared to the OKEB biochar is likely due to the more recalcitrant form of the carbon in the HW char, due to its preparation at a higher temperature (600 ºC) than the OKEB biochar (450 ºC). High heat treatment temperatures during biochar preparation increase both the total carbon content of the biochar and the proportion of the carbon that is present in fused aromatic rings resistant to chemical and physical degradation.

  6. Sterilization of fermentation vessels by ethanol/water mixtures

    DOE Patents [OSTI]

    Wyman, Charles E. (Lakewood, CO)

    1999-02-09

    A method for sterilizing process fermentation vessels with a concentrated alcohol and water mixture integrated in a fuel alcohol or other alcohol production facility. Hot, concentrated alcohol is drawn from a distillation or other purification stage and sprayed into the empty fermentation vessels. This sterilizing alcohol/water mixture should be of a sufficient concentration, preferably higher than 12% alcohol by volume, to be toxic to undesirable microorganisms. Following sterilization, this sterilizing alcohol/water mixture can be recovered back into the same distillation or other purification stage from which it was withdrawn. The process of this invention has its best application in, but is not limited to, batch fermentation processes, wherein the fermentation vessels must be emptied, cleaned, and sterilized following completion of each batch fermentation process.

  7. 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 298–650 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.

  8. Inferential determination of various properties of a gas mixture

    DOE Patents [OSTI]

    Morrow, Thomas B. (San Antonio, TX); Behring, II, Kendricks A. (Torrance, CA)

    2007-03-27

    Methods for inferentially determining various properties of a gas mixture, when the speed of sound in the gas is known at an arbitrary temperature and pressure. The method can be applied to natural gas mixtures, where the known parameters are the sound speed, temperature, pressure, and concentrations of any dilute components of the gas. The method uses a set of reference gases and their calculated density and speed of sound values to estimate the density of the subject gas. Additional calculations can be made to estimate the molecular weight of the subject gas, which can then be used as the basis for heating value calculations. The method may also be applied to inferentially determine density and molecular weight for gas mixtures other than natural gases.

  9. Chemical kinetic modeling of component mixtures relevant to gasoline

    SciTech Connect (OSTI)

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

    2009-02-13

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

  10. Sterilization of fermentation vessels by ethanol/water mixtures

    DOE Patents [OSTI]

    Wyman, C.E.

    1999-02-09

    A method is described for sterilizing process fermentation vessels with a concentrated alcohol and water mixture integrated in a fuel alcohol or other alcohol production facility. Hot, concentrated alcohol is drawn from a distillation or other purification stage and sprayed into the empty fermentation vessels. This sterilizing alcohol/water mixture should be of a sufficient concentration, preferably higher than 12% alcohol by volume, to be toxic to undesirable microorganisms. Following sterilization, this sterilizing alcohol/water mixture can be recovered back into the same distillation or other purification stage from which it was withdrawn. The process of this invention has its best application in, but is not limited to, batch fermentation processes, wherein the fermentation vessels must be emptied, cleaned, and sterilized following completion of each batch fermentation process. 2 figs.

  11. Determining the Porosity and Saturated Hydraulic Conductivity of Binary Mixtures

    SciTech Connect (OSTI)

    Zhang, Z. F.; Ward, Anderson L.; Keller, Jason M.

    2009-09-27

    Gravels and coarse sands make up significant portions of some environmentally important sediments, while the hydraulic properties of the sediments are typically obtained in the laboratory using only the fine fraction (e.g., <2 mm or 4.75 mm). Researchers have found that the content of gravel has significant impacts on the hydraulic properties of the bulk soils. Laboratory experiments were conducted to measure the porosity and the saturated hydraulic conductivity of binary mixtures with different fractions of coarse and fine components. We proposed a mixing-coefficient model to estimate the porosity and a power-averaging method to determine the effective particle diameter and further to predict the saturated hydraulic conductivity of binary mixtures. The proposed methods could well estimate the porosity and saturated hydraulic conductivity of the binary mixtures for the full range of gravel contents and was successfully applied to two data sets in the literature.

  12. Chemical kinetic modeling of component mixtures relevant to gasoline

    SciTech Connect (OSTI)

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

    2008-05-29

    Detailed kinetic models of pyrolysis and combustion of hydrocarbon fuels are nowadays widely used in the design of internal combustion engines and these models are effectively applied to help meet the increasingly stringent environmental and energetic standards. In previous studies by the combustion community, such models not only contributed to the understanding of pure component combustion, but also provided a deeper insight into the combustion behavior of complex mixtures. One of the major challenges in this field is now the definition and the development of appropriate surrogate models able to mimic the actual features of real fuels. Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. Their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. Aside the most commonly used surrogates containing iso-octane and n-heptane only, the so called Primary Reference Fuels (PRF), new mixtures have recently been suggested to extend the reference components in surrogate mixtures to also include alkenes and aromatics. It is generally agreed that, including representative species for all the main classes of hydrocarbons which can be found in real fuels, it is possible to reproduce very effectively in a wide range of operating conditions not just the auto-ignition propensity of gasoline or Diesel fuels, but also their physical properties and their combustion residuals [1]. In this work, the combustion behavior of several components relevant to gasoline surrogate formulation is computationally examined. The attention is focused on the autoignition of iso-octane, hexene and their mixtures. Some important issues relevant to the experimental and modeling investigation of such fuels are discussed with the help of rapid compression machine data and calculations. Following the model validation, the behavior of mixtures is discussed on the basis of computational results.

  13. Mixtures of Strongly Interacting Bosons in Optical Lattices

    SciTech Connect (OSTI)

    Buonsante, P.; Penna, V.; Giampaolo, S. M.; Illuminati, F.; Vezzani, A.

    2008-06-20

    We investigate the properties of strongly interacting heteronuclear boson-boson mixtures loaded in realistic optical lattices, with particular emphasis on the physics of interfaces. In particular, we numerically reproduce the recent experimental observation that the addition of a small fraction of {sup 41}K induces a significant loss of coherence in {sup 87}Rb, providing a simple explanation. We then investigate the robustness against the inhomogeneity typical of realistic experimental realizations of the glassy quantum emulsions recently predicted to occur in strongly interacting boson-boson mixtures on ideal homogeneous lattices.

  14. A simplified procedure for estimation of mixture permeances from unary

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

    permeation data | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome simplified procedure for estimation of mixture permeances from unary permeation data Previous Next List Rajamani Krishna, Jasper M. van Baten, J. Membr. Sci., 367, 204-210 (2011) DOI: 10.1016/j.memsci.2010.10.055 Abstract: Using the Maxwell-Stefan (M-S) diffusion equations as a basis, we derive simple analytic expression for the estimation of component permeances of mixtures across micro- and

  15. Binary and ternary gas mixtures for use in glow discharge closing switches

    DOE Patents [OSTI]

    Hunter, Scott R. (Oak Ridge, TN); Christophorou, Loucas G. (Oak Ridge, TN)

    1990-01-01

    Highly efficient binary and ternary gas mixtures for use in diffuse glow discharge closing switches are disclosed. The binary mixtures are combinations of helium or neon and selected perfluorides. The ternary mixtures are combinations of helium, neon, or argon, a selected perfluoride, and a small amount of gas that exhibits enhanced ionization characteristics. These mixtures are shown to be the optimum choices for use in diffuse glow discharge closing switches by virtue of the combined physio-electric properties of the mixture components.

  16. Gettering of Hydrogen and Methane from a Helium Gas Mixture

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

    Cardenas, Rosa E.; Stewart, Kenneth D.; Cowgill, Donald F.

    2014-10-21

    In our study, the authors developed an approach for accurately quantifying the helium content in a gas mixture also containing hydrogen and methane using commercially available getters. The authors performed a systematic study to examine how both H2 and CH4 can be removed simultaneously from the mixture using two SAES St 172® getters operating at different temperatures. The remaining He within the gas mixture can then be measured directly using a capacitance manometer. Moreover, the optimum combination involved operating one getter at 650°C to decompose the methane, and the second at 110°C to remove the hydrogen. Finally, this approach eliminatedmore » the need to reactivate the getters between measurements, thereby enabling multiple measurements to be made within a short time interval, with accuracy better than 1%. The authors anticipate that such an approach will be particularly useful for quantifying the He-3 in mixtures that include tritium, tritiated methane, and helium-3. The presence of tritiated methane, generated by tritium activity, often complicates such measurements.« less

  17. Gettering of hydrogen and methane from a helium gas mixture

    SciTech Connect (OSTI)

    Cárdenas, Rosa Elia; Stewart, Kenneth D.; Cowgill, Donald F.

    2014-11-01

    In this study, the authors developed an approach for accurately quantifying the helium content in a gas mixture also containing hydrogen and methane using commercially available getters. The authors performed a systematic study to examine how both H{sub 2} and CH{sub 4} can be removed simultaneously from the mixture using two SAES St 172{sup ®} getters operating at different temperatures. The remaining He within the gas mixture can then be measured directly using a capacitance manometer. The optimum combination involved operating one getter at 650?°C to decompose the methane, and the second at 110?°C to remove the hydrogen. This approach eliminated the need to reactivate the getters between measurements, thereby enabling multiple measurements to be made within a short time interval, with accuracy better than 1%. The authors anticipate that such an approach will be particularly useful for quantifying the He-3 in mixtures that include tritium, tritiated methane, and helium-3. The presence of tritiated methane, generated by tritium activity, often complicates such measurements.

  18. Gettering of Hydrogen and Methane from a Helium Gas Mixture

    SciTech Connect (OSTI)

    Cardenas, Rosa E.; Stewart, Kenneth D.; Cowgill, Donald F.

    2014-10-21

    In our study, the authors developed an approach for accurately quantifying the helium content in a gas mixture also containing hydrogen and methane using commercially available getters. The authors performed a systematic study to examine how both H2 and CH4 can be removed simultaneously from the mixture using two SAES St 172® getters operating at different temperatures. The remaining He within the gas mixture can then be measured directly using a capacitance manometer. Moreover, the optimum combination involved operating one getter at 650°C to decompose the methane, and the second at 110°C to remove the hydrogen. Finally, this approach eliminated the need to reactivate the getters between measurements, thereby enabling multiple measurements to be made within a short time interval, with accuracy better than 1%. The authors anticipate that such an approach will be particularly useful for quantifying the He-3 in mixtures that include tritium, tritiated methane, and helium-3. The presence of tritiated methane, generated by tritium activity, often complicates such measurements.

  19. Method of treating alkali metal sulfide and carbonate mixtures

    DOE Patents [OSTI]

    Kohl, Arthur L. (Woodland Hills, CA); Rennick, Robert D. (Thousand Oaks, CA); Savinsky, Martin W. (Thousand Oaks, CA)

    1978-01-01

    A method of removing and preferably recovering sulfur values from an alkali metal sulfide and carbonate mixture comprising the steps of (1) introducing the mixture in an aqueous medium into a first carbonation zone and reacting the mixture with a gas containing a major amount of CO.sub.2 and a minor amount of H.sub.2 S; (2) introducing the resultant product from step 1 into a stripping zone maintained at subatmospheric pressure, and contacting this product with steam to produce a gaseous mixture, comprising H.sub.2 S and water vapor, and a liquor of reduced sulfide content; (3) introducing the liquor of reduced sulfide content into a second carbonation zone, and reacting the liquor with substantially pure gaseous CO.sub.2 in an amount sufficient to precipitate bicarbonate crystals and produce an offgas containing CO.sub.2 and H.sub.2 S for use in step 1; (4) recovering the bicarbonate crystals from step 3, and thermally decomposing the crystals to produce an alkaline metal carbonate product and a substantially pure CO.sub.2 offgas for use in step 3.

  20. CO2-based mixtures as working fluids for geothermal turbines.

    SciTech Connect (OSTI)

    Wright, Steven Alan; Conboy, Thomas M.; Ames, David E.

    2012-01-01

    Sandia National Laboratories is investigating advanced Brayton cycles using supercritical working fluids for application to a variety of heat sources, including geothermal, solar, fossil, and nuclear power. This work is centered on the supercritical CO{sub 2} (S-CO{sub 2}) power conversion cycle, which has the potential for high efficiency in the temperature range of interest for these heat sources and is very compact-a feature likely to reduce capital costs. One promising approach is the use of CO{sub 2}-based supercritical fluid mixtures. The introduction of additives to CO{sub 2} alters the equation of state and the critical point of the resultant mixture. A series of tests was carried out using Sandia's supercritical fluid compression loop that confirmed the ability of different additives to increase or lower the critical point of CO{sub 2}. Testing also demonstrated that, above the modified critical point, these mixtures can be compressed in a turbocompressor as a single-phase homogenous mixture. Comparisons of experimental data to the National Institute of Standards and Technology (NIST) Reference Fluid Thermodynamic and Transport Properties (REFPROP) Standard Reference Database predictions varied depending on the fluid. Although the pressure, density, and temperature (p, {rho}, T) data for all tested fluids matched fairly well to REFPROP in most regions, the critical temperature was often inaccurate. In these cases, outside literature was found to provide further insight and to qualitatively confirm the validity of experimental findings for the present investigation.

  1. Coal liquefaction process using pretreatment with a binary solvent mixture

    DOE Patents [OSTI]

    Miller, Robert N. (Allentown, PA)

    1986-01-01

    An improved process for thermal solvent refining or hydroliquefaction of non-anthracitic coal at elevated temperatures under hydrogen pressure in a hydrogen donor solvent comprises pretreating the coal with a binary mixture of an aromatic hydrocarbon and an aliphatic alcohol at a temperature below 300.degree. C. before the hydroliquefaction step. This treatment generally increases both conversion of coal and yields of oil.

  2. Methods for deacidizing gaseous mixtures by phase enhanced absorption

    DOE Patents [OSTI]

    Hu, Liang

    2012-11-27

    An improved process for deacidizing a gaseous mixture using phase enhanced gas-liquid absorption is described. The process utilizes a multiphasic absorbent that absorbs an acid gas at increased rate and leads to reduced overall energy costs for the deacidizing operation.

  3. Proteomics based compositional analysis of complex cellulase-hemicellulase mixtures

    SciTech Connect (OSTI)

    Chundawat, Shishir P.; Lipton, Mary S.; Purvine, Samuel O.; Uppugundla, Nirmal; Gao, Dahai; Balan, Venkatesh; Dale, Bruce E.

    2011-10-07

    Efficient deconstruction of cellulosic biomass to fermentable sugars for fuel and chemical production is accomplished by a complex mixture of cellulases, hemicellulases and accessory enzymes (e.g., >50 extracellular proteins). Cellulolytic enzyme mixtures, produced industrially mostly using fungi like Trichoderma reesei, are poorly characterized in terms of their protein composition and its correlation to hydrolytic activity on cellulosic biomass. The secretomes of commercial glycosyl hydrolase producing microbes was explored using a proteomics approach with high-throughput quantification using liquid chromatography-tandem mass spectrometry (LC-MS/MS). Here, we show that proteomics based spectral counting approach is a reasonably accurate and rapid analytical technique that can be used to determine protein composition of complex glycosyl hydrolase mixtures that also correlates with the specific activity of individual enzymes present within the mixture. For example, a strong linear correlation was seen between Avicelase activity and total cellobiohydrolase content. Reliable, quantitative and cheaper analytical methods that provide insight into the cellulosic biomass degrading fungal and bacterial secretomes would lead to further improvements towards commercialization of plant biomass derived fuels and chemicals.

  4. Direct Numerical Simulations of Autoignition in Stratified Dimethyl-ether (DME)/Air Turbulent Mixtures

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

    Bansal, Gaurav; Mascarenhas, Ajith; Chen, Jacqueline H.

    2014-10-01

    In our paper, two- and three-dimensional direct numerical simulations (DNS) of autoignition phenomena in stratified dimethyl-ether (DME)/air turbulent mixtures are performed. A reduced DME oxidation mechanism, which was obtained using rigorous mathematical reduction and stiffness removal procedure from a detailed DME mechanism with 55 species, is used in the present DNS. The reduced DME mechanism consists of 30 chemical species. This study investigates the fundamental aspects of turbulence-mixing-autoignition interaction occurring in homogeneous charge compression ignition (HCCI) engine environments. A homogeneous isotropic turbulence spectrum is used to initialize the velocity field in the domain. Moreover, the computational configuration corresponds to amore » constant volume combustion vessel with inert mass source terms added to the governing equations to mimic the pressure rise due to piston motion, as present in practical engines. DME autoignition is found to be a complex three-staged process; each stage corresponds to a distinct chemical kinetic pathway. The distinct role of turbulence and reaction in generating scalar gradients and hence promoting molecular transport processes are investigated. Then, by applying numerical diagnostic techniques, the different heat release modes present in the igniting mixture are identified. In particular, the contribution of homogeneous autoignition, spontaneous ignition front propagation, and premixed deflagration towards the total heat release are quantified.« less

  5. Integrated theoretical and experimental study of the thermophysical properties of fluid mixtures: Annual report

    SciTech Connect (OSTI)

    Haynes, W.M.

    1986-09-01

    The objectives of this research are to assist the fuel and chemical process industries to improve efficiency and thereby reduce the use of energy and feedstocks and to aid them in the utilization of unconventional feedstocks and energy sources. The objectives are satisfied through the following research efforts: (1) development of predictive procedures for the thermophysical properties of fluids and fluid mixtures; (2) basic understanding of fluid behavior with advances in theory; and (3) acquisition of experimental data to support the theoretical and modeling efforts. The following are what we feel are the most significant results of our recent research: accurate, wide-range, and self-consistent PVT and phase equilibria data are essential to the development of theoretically based predictive models for the behavior and properties of fluid mixtures. We have developed experimental techniques to screen and characterize such systems, as well as techniques for analyzing and reporting data for them. We have made significant studies in experimentally and theoretically determining the sensitivity of theoretical models to the effects of hydrogen bonding. We have learned that non-Newtonian behavior is universal and that common assumptions of fluid behavior must be treated with caution. Most importantly, we have learned that the effect of shear on fluid behavior and properties cannot be ignored. 11 refs., 7 figs., 1 tab.

  6. Direct Numerical Simulations of Autoignition in Stratified Dimethyl-ether (DME)/Air Turbulent Mixtures

    SciTech Connect (OSTI)

    Bansal, Gaurav; Mascarenhas, Ajith; Chen, Jacqueline H.

    2014-10-01

    In our paper, two- and three-dimensional direct numerical simulations (DNS) of autoignition phenomena in stratified dimethyl-ether (DME)/air turbulent mixtures are performed. A reduced DME oxidation mechanism, which was obtained using rigorous mathematical reduction and stiffness removal procedure from a detailed DME mechanism with 55 species, is used in the present DNS. The reduced DME mechanism consists of 30 chemical species. This study investigates the fundamental aspects of turbulence-mixing-autoignition interaction occurring in homogeneous charge compression ignition (HCCI) engine environments. A homogeneous isotropic turbulence spectrum is used to initialize the velocity field in the domain. Moreover, the computational configuration corresponds to a constant volume combustion vessel with inert mass source terms added to the governing equations to mimic the pressure rise due to piston motion, as present in practical engines. DME autoignition is found to be a complex three-staged process; each stage corresponds to a distinct chemical kinetic pathway. The distinct role of turbulence and reaction in generating scalar gradients and hence promoting molecular transport processes are investigated. Then, by applying numerical diagnostic techniques, the different heat release modes present in the igniting mixture are identified. In particular, the contribution of homogeneous autoignition, spontaneous ignition front propagation, and premixed deflagration towards the total heat release are quantified.

  7. Perfluoroolefin and perfluoroparaffin mixture and process for making same

    SciTech Connect (OSTI)

    Dietrich, P.; Engler, G.; Ferse, A.; Grimm, H.; Gross, U.; Handte, D.; Lunkwitz, K.; Muller, U.; Prescher, D.; Schulze, J.

    1980-09-30

    Straight chain perfluoroolefins compounds of medium length with terminal or double bonds and a minor proportion of trifluoromethyl side chains or mixtures of such perfluoroolefins with perfluoro paraffins of equal chain length and corresponding structure, the perfluoroolefins being present in the mixture in an amount of 40 to 70% are prepared. The compounds are valuable as highly reactive intermediate products in the production of surface active agents. The compounds are made by subjecting a highly fluorinated organic compound to degradation by means of a high energy radiation of a density of 0.3 to 3.0 w/cm2 effected in a radiation chamber which has been subjected to a preceding rinsing with an inert gas or with a monomeric highly fluorinated organic compound.

  8. Thermoacoustic mixture separation with an axial temperature gradient

    SciTech Connect (OSTI)

    Geller, Drew W; Swift, Gregory A

    2008-01-01

    The theory of thermoacoustic mixture separation is extended to include the effect of a nonzero axial temperature gradient. The analysis yields a new term in the second-order mole flux that is proportional to the temperature gradient and to the square of the volumetric velocity and is independent of the phasing of the wave. Because of this new term, thermoacoustic separation stops at a critical temperature gradient and changes direction above that gradient. For a traveling wave, this gradient is somewhat higher than that predicted by a simple four-step model. An experiment tests the theory for temperature gradients from 0 to 416 K/m in 50-50 He-Ar mixtures.

  9. Ionic liquids for separation of olefin-paraffin mixtures

    DOE Patents [OSTI]

    Dai, Sheng; Luo, Huimin; Huang, Jing-Fang

    2014-07-15

    The invention is directed to an ionic liquid comprising (i) a cationic portion containing a complex of a silver (I) ion and one or more neutral ligands selected from organoamides, organoamines, olefins, and organonitriles, and (ii) an anionic portion having the chemical formula ##STR00001## wherein m and n are independently 0 or an integer of 1 or above, and p is 0 or 1, provided that when p is 0, the group --N--SO.sub.2--(CF.sub.2).sub.nCF.sub.3 subtended by p is replaced with an oxide atom connected to the shown sulfur atom. The invention is also directed to a method for separating an olefin from an olefin-paraffin mixture by passing the mixture through a layer of the ionic liquid described above.

  10. Ionic liquids for separation of olefin-paraffin mixtures

    DOE Patents [OSTI]

    Dai, Sheng; Luo, Huimin; Huang, Jing-Fang

    2013-09-17

    The invention is directed to an ionic liquid comprising (i) a cationic portion containing a complex of a silver (I) ion and one or more neutral ligands selected from organoamides, organoamines, olefins, and organonitriles, and (ii) an anionic portion having the chemical formula ##STR00001## wherein m and n are independently 0 or an integer of 1 or above, and p is 0 or 1, provided that when p is 0, the group --N--SO.sub.2--(CF.sub.2).sub.nCF.sub.3 subtended by p is replaced with an oxide atom connected to the shown sulfur atom. The invention is also directed to a method for separating an olefin from an olefin-paraffin mixture by passing the mixture through a layer of the ionic liquid described above.

  11. Electrochemical separation and concentration of hydrogen sulfide from gas mixtures

    DOE Patents [OSTI]

    Winnick, Jack; Sather, Norman F.; Huang, Hann S.

    1984-10-30

    A method of removing sulfur oxides of H.sub.2 S from high temperature gas mixtures (150.degree.-1000.degree. C.) is the subject of the present invention. An electrochemical cell is employed. The cell is provided with inert electrodes and an electrolyte which will provide anions compatible with the sulfur containing anions formed at the anode. The electrolyte is also selected to provide inert stable cations at the temperatures encountered. The gas mixture is passed by the cathode where the sulfur gases are converted to SO.sub.4 -- or, in the case of H.sub.2 S, to S--. The anions migrate to the anode where they are converted to a stable gaseous form at much greater concentration levels (>10X). Current flow may be effected by utilizing an external source of electrical energy or by passing a reducing gas such as hydrogen past the anode.

  12. Low velocity ion stopping in binary ionic mixtures

    SciTech Connect (OSTI)

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

    2008-10-15

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

  13. Coal liquefaction process using pretreatment with a binary solvent mixture

    DOE Patents [OSTI]

    Miller, R.N.

    1986-10-14

    An improved process for thermal solvent refining or hydroliquefaction of non-anthracitic coal at elevated temperatures under hydrogen pressure in a hydrogen donor solvent comprises pretreating the coal with a binary mixture of an aromatic hydrocarbon and an aliphatic alcohol at a temperature below 300 C before the hydroliquefaction step. This treatment generally increases both conversion of coal and yields of oil. 1 fig.

  14. Investigation of plasma-dust structures in He-Ar gas mixture

    SciTech Connect (OSTI)

    Maiorov, S. A.; Ramazanov, T. S.; Dzhumagulova, K. N.; Jumabekov, A. N.; Dosbolayev, M. K.

    2008-09-15

    The paper reports on the first experiments with plasma-dust formations in dc gas discharge plasma for a He-Ar mixture. It is shown that the choice of light and heavy gases for the mixture suppresses ion heating in electric field under the conventional conditions of experiments and results in a supersonic jet with high Mach numbers. Distribution functions for drifting ions in the gas mixture are calculated for various mixture concentrations, electric field strengths, and gas pressures.

  15. Power mixture and green body for producing silicon nitride base articles of high fracture toughness and strength

    DOE Patents [OSTI]

    Huckabee, M.L.; Buljan, S.T.; Neil, J.T.

    1991-09-17

    A powder mixture and a green body for producing a silicon nitride-based article of improved fracture toughness and strength are disclosed. The powder mixture includes (a) a bimodal silicon nitride powder blend consisting essentially of about 10-30% by weight of a first silicon nitride powder of an average particle size of about 0.2 [mu]m and a surface area of about 8-12m[sup 2]g, and about 70-90% by weight of a second silicon nitride powder of an average particle size of about 0.4-0.6 [mu]m and a surface area of about 2-4 m[sup 2]/g, (b) about 10-50 percent by volume, based on the volume of the densified article, of refractory whiskers or fibers having an aspect ratio of about 3-150 and having an equivalent diameter selected to produce in the densified article an equivalent diameter ratio of the whiskers or fibers to grains of silicon nitride of greater than 1.0, and (c) an effective amount of a suitable oxide densification aid. The green body is formed from the powder mixture, an effective amount of a suitable oxide densification aid, and an effective amount of a suitable organic binder. No Drawings

  16. Power mixture and green body for producing silicon nitride base & articles of high fracture toughness and strength

    DOE Patents [OSTI]

    Huckabee, Marvin L. (Marlboro, MA); Buljan, Sergej-Tomislav (Acton, MA); Neil, Jeffrey T. (Acton, MA)

    1991-01-01

    A powder mixture and a green body for producing a silicon nitride-based article of improved fracture toughness and strength. The powder mixture includes 9a) a bimodal silicon nitride powder blend consisting essentially of about 10-30% by weight of a first silicon mitride powder of an average particle size of about 0.2 .mu.m and a surface area of about 8-12m.sup.2 g, and about 70-90% by weight of a second silicon nitride powder of an average particle size of about 0.4-0.6 .mu.m and a surface area of about 2-4 m.sup.2 /g, (b) about 10-50 percent by volume, based on the volume of the densified article, of refractory whiskers or fibers having an aspect ratio of about 3-150 and having an equivalent diameter selected to produce in the densified articel an equivalent diameter ratio of the whiskers or fibers to grains of silicon nitride of greater than 1.0, and (c) an effective amount of a suitable oxide densification aid. The green body is formed from the powder mixture, an effective amount of a suitable oxide densification aid, and an effective amount of a suitable organic binder.

  17. Sodium nitrate containing mixture for producing ceramic-glass-ceramic seal by microwave heating

    DOE Patents [OSTI]

    Blake, R.D.; Meek, T.T.

    1984-10-10

    A mixture for, and method of using such a mixture, for producing a ceramic-glass-ceramic seal by the use of microwave energy are disclosed, wherein the mixture comprises a glass sealing material, a coupling agent, and an oxidizer. The seal produced exhibits greater strength due to its different microstructure. Sodium nitrate is the most preferred oxidizer.

  18. Currently used pesticides and their mixtures affect the function of sex hormone receptors and aromatase enzyme activity

    SciTech Connect (OSTI)

    Kjeldsen, Lisbeth Stigaard; Ghisari, Mandana; Bonefeld-Jørgensen, Eva Cecilie, E-mail: ebj@mil.au.dk

    2013-10-15

    The endocrine-disrupting potential of pesticides is of health concern, since they are found ubiquitously in the environment and in food items. We investigated in vitro effects on estrogen receptor (ER) and androgen receptor (AR) transactivity, and aromatase enzyme activity, of the following pesticides: 2-methyl-4-chlorophenoxyacetic acid (MCPA), terbuthylazine, iodosulfuron-methyl-sodium, mesosulfuron-methyl, metsulfuron-methyl, chlormequat chloride, bitertanol, propiconazole, prothioconazole, mancozeb, cypermethrin, tau fluvalinate, malathion and the metabolite ethylene thiourea (ETU). The pesticides were analyzed alone and in selected mixtures. Effects of the pesticides on ER and AR function were assessed in human breast carcinoma MVLN cells and hamster ovary CHO-K1 cells, respectively, using luciferase reporter gene assays. Effects on aromatase enzyme activity were analyzed in human choriocarcinoma JEG-3 cells, employing the classical [{sup 3}H]{sub 2}O method. Five pesticides (terbuthylazine, propiconazole, prothioconazole, cypermethrin and malathion) weakly induced the ER transactivity, and three pesticides (bitertanol, propiconazole and mancozeb) antagonized the AR activity in a concentration-dependent manner. Three pesticides (terbuthylazine, propiconazole and prothioconazole) weakly induced the aromatase activity. In addition, two mixtures, consisting of three pesticides (bitertanol, propiconazole, cypermethrin) and five pesticides (terbuthylazine, bitertanol, propiconazole, cypermethrin, malathion), respectively, induced the ER transactivity and aromatase activity, and additively antagonized the AR transactivity. In conclusion, our data suggest that currently used pesticides possess endocrine-disrupting potential in vitro which can be mediated via ER, AR and aromatase activities. The observed mixture effects emphasize the importance of considering the combined action of pesticides in order to assure proper estimations of related health effect risks. - Highlights: • Currently used pesticides possess endocrine-disrupting (ED) potential in vitro. • ED effects can be mediated via sex hormone receptors and/or the aromatase enzyme. • Additive mixture effects on androgen receptor transactivity were observed.

  19. Influence of adsorption on the diffusion selectivity for mixture permeation

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

    across mesoporous membranes | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Influence of adsorption on the diffusion selectivity for mixture permeation across mesoporous membranes Previous Next List Rajamani Krishna, Jasper M. van Baten, J. Membr. Sci., 369, 545-549 (2011) DOI: 10.1016/j.memsci.2010.12.042 Abstract: Molecular dynamics (MD) simulations were carried out to determine the self-diffusivities, D1,self, and D2,self for a variety of binary

  20. Method for removing organic liquids from aqueous solutions and mixtures

    DOE Patents [OSTI]

    Hrubesh, Lawrence W.; Coronado, Paul R.; Dow, Jerome P.

    2004-03-23

    A method for removing organic liquids from aqueous solutions and mixtures. The method employs any porous material preferably in granular form and having small pores and a large specific surface area, that is hydrophobic so that liquid water does not readily wet its surface. In this method, organics, especially organic solvents that mix with and are more volatile than water, are separated from aqueous solution by preferentially evaporating across the liquid/solid boundary formed at the surfaces of the hydrophobic porous materials. Also, organic solvents that are immiscible with water, preferentially wet the surfaces of the hydrophobic material and are drawn within the porous materials by capillary action.

  1. Binary and ternary gas mixtures for use in glow discharge closing switches

    DOE Patents [OSTI]

    Hunter, S.R.; Christophorou, L.G.

    1988-04-27

    Highly efficient binary and ternary gas mixtures for use in diffuse glow discharge closing switches are disclosed. The binary mixtures are combinations of helium or neon and selected perfluorides. The ternary mixtures are combinations of helium, neon, or argon, a selected perfluoride, and a small amount of gas that exhibits enhanced ionization characteristics. These mixtures are shown to be the optimum choices for use in diffuse glow discharge closing switches by virtue if the combines physio-electric properties of the mixture components. 9 figs.

  2. Heterojunctions of model CdTe/CdSe mixtures

    SciTech Connect (OSTI)

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

    2015-03-18

    We report on the strain behavior of compound mixtures of model group II–VI semiconductors. We use the Stillinger–Weber Hamiltonian that we recently introduced, specifically developed to model binary mixtures of group II–VI compounds such as CdTe and CdSe. We also employ molecular dynamics simulations to examine the behavior of thin sheets of material, bilayers of CdTe and CdSe. The lattice mismatch between the two compounds leads to a strong bending of the entire sheet, with about a 0.5 to 1° deflection between neighboring planes. To further analyze bilayer bending, we introduce a simple one-dimensional model and use energy minimization to find the angle of deflection. The analysis is equivalent to a least-squares straight line fit. We consider the effects of bilayers which are asymmetric with respect to the thickness of the CdTe and CdSe parts. We thus learn that the bending can be subdivided into four kinds depending on the compressive/tensile nature of each outer plane of the sheet. We use this approach to directly compare our findings with experimental results on the bending of CdTe/CdSe rods. To reduce the effects of the lattice mismatch we explore diffuse interfaces, where we mix (i.e. alloy) Te and Se, and estimate the strain response.

  3. Heterojunctions 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.

    2015-03-18

    We report on the strain behavior of compound mixtures of model group II-VI semiconductors. We use the Stillinger-Weber Hamiltonian that we recently introduced, specifically developed to model binary mixtures of group II-VI compounds such as CdTe and CdSe. We also employ molecular dynamics simulations to examine the behavior of thin sheets of material, bilayers of CdTe and CdSe. The lattice mismatch between the two compounds leads to a strong bending of the entire sheet, with about a 0.5 to 1° deflection between neighboring planes. To further analyze bilayer bending, we introduce a simple one-dimensional model and use energy minimization tomore » find the angle of deflection. The analysis is equivalent to a least-squares straight line fit. We consider the effects of bilayers which are asymmetric with respect to the thickness of the CdTe and CdSe parts. We thus learn that the bending can be subdivided into four kinds depending on the compressive/tensile nature of each outer plane of the sheet. We use this approach to directly compare our findings with experimental results on the bending of CdTe/CdSe rods. To reduce the effects of the lattice mismatch we explore diffuse interfaces, where we mix (i.e. alloy) Te and Se, and estimate the strain response.« less

  4. Microstructural Contol of the Porous Si3N4 Ceramics Consisted...

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

    Contol of the Porous Si3N4 Ceramics Consisted of 3-Dimensionally Intermingled Rod-like Grains Microstructural Contol of the Porous Si3N4 Ceramics Consisted of 3-Dimensionally...

  5. On the initial state and consistency relations (Journal Article) | SciTech

    Office of Scientific and Technical Information (OSTI)

    Connect On the initial state and consistency relations Citation Details In-Document Search Title: On the initial state and consistency relations We study the effect of the initial state on the consistency conditions for adiabatic perturbations. In order to be consistent with the constraints of General Relativity, the initial state must be diffeomorphism invariant. As a result, we show that initial wavefunctional/density matrix has to satisfy a Slavnov-Taylor identity similar to that of the

  6. Apparatus and method for burning a lean, premixed fuel/air mixture with low NOx emission

    DOE Patents [OSTI]

    Kostiuk, Larry W. (Edmonton, CA); Cheng, Robert K. (Kensington, CA)

    1996-01-01

    An apparatus for enabling a burner to stably burn a lean fuel/air mixture. The burner directs the lean fuel/air mixture in a stream. The apparatus comprises an annular flame stabilizer; and a device for mounting the flame stabilizer in the fuel/air mixture stream. The burner may include a body having an internal bore, in which case, the annular flame stabilizer is shaped to conform to the cross-sectional shape of the bore, is spaced from the bore by a distance greater than about 0.5 mm, and the mounting device mounts the flame stabilizer in the bore. An apparatus for burning a gaseous fuel with low NOx emissions comprises a device for premixing air with the fuel to provide a lean fuel/air mixture; a nozzle having an internal bore through which the lean fuel/air mixture passes in a stream; and a flame stabilizer mounted in the stream of the lean fuel/air mixture. The flame stabilizer may be mounted in the internal bore, in which case, it is shaped and is spaced from the bore as just described. In a method of burning a lean fuel/air mixture, a lean fuel/air mixture is provided, and is directed in a stream; an annular eddy is created in the stream of the lean fuel/air mixture; and the lean fuel/air mixture is ignited at the eddy.

  7. Thermophysical property measurements in fluid mixtures, Annual report

    SciTech Connect (OSTI)

    Olien, N.A.; Levelt Sengers, J.M.H.

    1986-09-01

    The objective of this program is the development of experimental methods for the measurement of equilibrium and transport properties of complex, multiphase fluids and fluid mixtures. The properties involved in the apparatus development are: PVT (pressure-volume-temperature), PVTx (pressure-volume-temperature-composition), phase equilibria (liquid-vapor and liquid-liquid equilibria), phase behavior at interfaces, and transport properties (viscosity, thermal conductivity, and diffusion coefficient). The apparatus are designed, where practical, for use in highly corrosive, toxic, and flammable fluids. The design goals for temperature and pressure are 800 K and 30 MPa (in some cases 70 MPa). It is not possible to meet these goals in all cases because of material requirements and limitations; for example, the need for visual cells for phase equilibria, the use of piezoelectric crystals for viscometry, and the temperature limitations of some pressure transducers. 8 refs.

  8. Turbulent burning rates of methane and methane-hydrogen mixtures

    SciTech Connect (OSTI)

    Fairweather, M. [School of Process, Environmental and Materials Engineering, University of Leeds, Leeds LS2 9JT (United Kingdom); Ormsby, M.P.; Sheppard, C.G.W. [School of Mechanical Engineering, University of Leeds, Leeds LS2 9JT (United Kingdom); Woolley, R. [Department of Mechanical Engineering, University of Sheffield, Sheffield S1 3JD (United Kingdom)

    2009-04-15

    Methane and methane-hydrogen (10%, 20% and 50% hydrogen by volume) mixtures have been ignited in a fan stirred bomb in turbulence and filmed using high speed cine schlieren imaging. Measurements were performed at 0.1 MPa (absolute) and 360 K. A turbulent burning velocity was determined for a range of turbulence velocities and equivalence ratios. Experimental laminar burning velocities and Markstein numbers were also derived. For all fuels the turbulent burning velocity increased with turbulence velocity. The addition of hydrogen generally resulted in increased turbulent and laminar burning velocity and decreased Markstein number. Those flames that were less sensitive to stretch (lower Markstein number) burned faster under turbulent conditions, especially as the turbulence levels were increased, compared to stretch-sensitive (high Markstein number) flames. (author)

  9. Electrosorption selectivity of ions from mixtures of electrolytes inside nanopores

    SciTech Connect (OSTI)

    Hou, Chia-Hung; Taboada Serrano, Patricia L; Yiacoumi, Sotira; Tsouris, Costas

    2008-01-01

    Grand canonical Monte Carlo (GCMC) simulations are employed to study the selective electrosorption of ions from a mixture of symmetric and asymmetric electrolytes confined in pores and results are compared to experimental observations obtained via cyclic voltammetry and batch electrosorption equilibrium experiments. GCMC simulations have the advantage over other Monte Carlo methods to unambiguously quantify the total number of ions in the pore solution. The exclusion parameter and selectivity factor are used to evaluate the selective capacity of pores toward different ionic species under various conditions. The number of coions inside the pore solution is determined by the proportion of different counterions present in the double-layer region. Because of the competitive effects resulting from asymmetries in charge and size associated with different ions, the electrosorption selectivity of small monovalent over large divalent counterions first decreases with increasing surface charge, passes through a minimum, and then increases with further increase in surface charge. At low and moderate surface charge densities, the fact that large divalent counterions preferentially screen the surface charge has a strong effect on pore occupancy; whereas at a very high surface charge density, size-exclusion effects dominate and determine the accessibility of different ions into the pores. Therefore, electrosorption selectivity of ions from a mixture of electrolytes could, in principle, be achieved via tuning the electrical double-layer formation inside the pores through the regulation of surface charge tailored for different ion characteristics. The findings of this work provide important information relevant to ion selectivity during separation processes and energy storage in supercapacitors.

  10. The underlying toxicological mechanism of chemical mixtures: A case study on mixture toxicity of cyanogenic toxicants and aldehydes to Photobacterium phosphoreum

    SciTech Connect (OSTI)

    Tian, Dayong; Lin, Zhifen; Zhou, Xianghong; Yin, Daqiang

    2013-10-15

    Intracellular chemical reaction of chemical mixtures is one of the main reasons that cause synergistic or antagonistic effects. However, it still remains unclear what the influencing factors on the intracellular chemical reaction are, and how they influence on the toxicological mechanism of chemical mixtures. To reveal this underlying toxicological mechanism of chemical mixtures, a case study on mixture toxicity of cyanogenic toxicants and aldehydes to Photobacterium phosphoreum was employed, and both their joint effects and mixture toxicity were observed. Then series of two-step linear regressions were performed to describe the relationships between joint effects, the expected additive toxicities and descriptors of individual chemicals (including concentrations, binding affinity to receptors, octanol/water partition coefficients). Based on the quantitative relationships, the underlying joint toxicological mechanisms were revealed. The result shows that, for mixtures with their joint effects resulting from intracellular chemical reaction, their underlying toxicological mechanism depends on not only their interaction with target proteins, but also their transmembrane actions and their concentrations. In addition, two generic points of toxicological mechanism were proposed including the influencing factors on intracellular chemical reaction and the difference of the toxicological mechanism between single reactive chemicals and their mixtures. This study provided an insight into the understanding of the underlying toxicological mechanism for chemical mixtures with intracellular chemical reaction. - Highlights: • Joint effects of nitriles and aldehydes at non-equitoxic ratios were determined. • A novel descriptor, ligand–receptor interaction energy (E{sub binding}), was employed. • Quantitative relationships for mixtures were developed based on a novel descriptor. • The underlying toxic mechanism was revealed based on quantitative relationships. • Two generic points of toxicological mechanism were elucidated.

  11. Method for increasing the rate of compressive strength gain in hardenable mixtures containing fly ash

    DOE Patents [OSTI]

    Liskowitz, John W. (Belle Mead, NJ); Wecharatana, Methi (Parsippany, NJ); Jaturapitakkul, Chai (Bangkok, TH); Cerkanowicz, deceased, Anthony E. (late of Livingston, NJ)

    1997-01-01

    The present invention relates to concrete, mortar and other hardenable mixtures comprising cement and fly ash for use in construction. The invention provides a method for increasing the rate of strength gain of a hardenable mixture containing fly ash by exposing the fly ash to an aqueous slurry of calcium oxide (lime) prior to its incorporation into the hardenable mixture. The invention further relates to such hardenable mixtures, e.g., concrete and mortar, that contain fly ash pre-reacted with calcium oxide. In particular, the fly ash is added to a slurry of calcium oxide in water, prior to incorporating the fly ash in a hardenable mixture. The hardenable mixture may be concrete or mortar. In a specific embodiment, mortar containing fly ash treated by exposure to an aqueous lime slurry are prepared and tested for compressive strength at early time points.

  12. Method for increasing the rate of compressive strength gain in hardenable mixtures containing fly ash

    DOE Patents [OSTI]

    Liskowitz, J.W.; Wecharatana, M.; Jaturapitakkul, C.; Cerkanowicz, A.E.

    1997-10-28

    The present invention relates to concrete, mortar and other hardenable mixtures comprising cement and fly ash for use in construction. The invention provides a method for increasing the rate of strength gain of a hardenable mixture containing fly ash by exposing the fly ash to an aqueous slurry of calcium oxide (lime) prior to its incorporation into the hardenable mixture. The invention further relates to such hardenable mixtures, e.g., concrete and mortar, that contain fly ash pre-reacted with calcium oxide. In particular, the fly ash is added to a slurry of calcium oxide in water, prior to incorporating the fly ash in a hardenable mixture. The hardenable mixture may be concrete or mortar. In a specific embodiment, mortar containing fly ash treated by exposure to an aqueous lime slurry are prepared and tested for compressive strength at early time points. 2 figs.

  13. July 4, 2012: Discovery of a particle "consistent" with Higgs Boson |

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

    Department of Energy July 4, 2012: Discovery of a particle "consistent" with Higgs Boson July 4, 2012: Discovery of a particle "consistent" with Higgs Boson July 4, 2012: Discovery of a particle "consistent" with Higgs Boson Researchers announce in a seminar at the European Organization for Nuclear Research (CERN) in Geneva, Switzerland, that experiments by a global team of scientists using the Large Hadron Collider's CMS and ATLAS particle detectors has

  14. A self-consistent phase-field approach to implicit solvation...

    Office of Scientific and Technical Information (OSTI)

    Publisher's Accepted Manuscript: A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics This content will become...

  15. Membrane permeation process for dehydration of organic liquid mixtures using sulfonated ion-exchange polyalkene membranes

    DOE Patents [OSTI]

    Cabasso, Israel (131 Buckingham Ave., Syracuse, NY 13210); Korngold, Emmanuel (P.O. Box 1025, Beer-Sheva 84110, IL)

    1988-01-01

    A membrane permeation process for dehydrating a mixture of organic liquids, such as alcohols or close boiling, heat sensitive mixtures. The process comprises causing a component of the mixture to selectively sorb into one side of sulfonated ion-exchange polyalkene (e.g., polyethylene) membranes and selectively diffuse or flow therethrough, and then desorbing the component into a gas or liquid phase on the other side of the membranes.

  16. Detection And Discrimination Of Pure Gases And Binary Mixtures Using A

    Office of Scientific and Technical Information (OSTI)

    Single Microcantilever (Journal Article) | SciTech Connect Detection And Discrimination Of Pure Gases And Binary Mixtures Using A Single Microcantilever Citation Details In-Document Search Title: Detection And Discrimination Of Pure Gases And Binary Mixtures Using A Single Microcantilever A new method for detecting and discriminating pure gases and binary mixtures has been investigated. This approach combines two distinct physical mechanisms within a single piezoresistive microcantilever:

  17. Methods and compositions for removing carbon dioxide from a gaseous mixture

    DOE Patents [OSTI]

    Li, Jing; Wu, Haohan

    2014-06-24

    Provided is a method for adsorbing or separating carbon dioxide from a mixture of gases by passing the gas mixture through a porous three-dimensional polymeric coordination compound having a plurality of layers of two-dimensional arrays of repeating structural units, which results in a lower carbon dioxide content in the gas mixture. Thus, this invention provides useful compositions and methods for removal of greenhouse gases, in particular CO.sub.2, from industrial flue gases or from the atmosphere.

  18. Mixed-mode diesel HCCI with External Mixture Formation: Preliminary Results

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

    | Department of Energy Mixed-mode diesel HCCI with External Mixture Formation: Preliminary Results Mixed-mode diesel HCCI with External Mixture Formation: Preliminary Results 2003 DEER Conference Presentation: The Ohio State University PDF icon 2003_deer_rizzoni.pdf More Documents & Publications Diesel HCCI with External Mixture Preparation Gasoline-like fuel effects on advanced combustion regimes A Mixed Mode HCCI/DI Engine Based on a Novel Heavy Fuel Atomizer

  19. Production and delivery of a fluid mixture to an annular volume of a wellbore

    DOE Patents [OSTI]

    Hermes, Robert E. (Los Alamos, NM); Bland, Ronald Gene (Houston, TX); Foley, Ron Lee (Magnolia, TX); Bloys, James B. (Katy, TX); Gonzalez, Manuel E. (Kingwood, NM); Daniel, John M. (Germantown, TN); Robinson, Ian M. (Guisborough, GB); Carpenter, Robert B. (Tomball, TX)

    2012-01-24

    The methods described herein generally relate to preparing and delivering a fluid mixture to a confined volume, specifically an annular volume located between two concentrically oriented casing strings within a hydrocarbon fluid producing well. The fluid mixtures disclosed herein are useful in controlling pressure in localized volumes. The fluid mixtures comprise at least one polymerizable monomer and at least one inhibitor. The processes and methods disclosed herein allow the fluid mixture to be stored, shipped and/or injected into localized volumes, for example, an annular volume defined by concentric well casing strings.

  20. Separation of a target substance from a fluid or mixture using...

    Office of Scientific and Technical Information (OSTI)

    the fluid or mixture by driving off the target substance from the capsules. Authors: Aines, Roger D ; Spadaccini, Christopher M ; Stolaroff, Joshuah K ; Bourcier, William L ;...

  1. Differential effects of a complex organochlorine mixture on the proliferation of breast cancer cell lines

    SciTech Connect (OSTI)

    Aube, Michel, E-mail: 4aubem@videotron.ca [Axe de recherche en sante des populations et environnementale, Centre de recherche du Centre hospitalier universitaire de Quebec and Universite Laval, 2875 Boulevard Laurier, Edifice Delta 2, bureau 600, Quebec, QC, Canada G1V 2M2 (Canada)] [Axe de recherche en sante des populations et environnementale, Centre de recherche du Centre hospitalier universitaire de Quebec and Universite Laval, 2875 Boulevard Laurier, Edifice Delta 2, bureau 600, Quebec, QC, Canada G1V 2M2 (Canada); Larochelle, Christian, E-mail: christian.larochelle@inspq.qc.ca [Axe de recherche en sante des populations et environnementale, Centre de recherche du Centre hospitalier universitaire de Quebec and Universite Laval, 2875 Boulevard Laurier, Edifice Delta 2, bureau 600, Quebec, QC, Canada G1V 2M2 (Canada)] [Axe de recherche en sante des populations et environnementale, Centre de recherche du Centre hospitalier universitaire de Quebec and Universite Laval, 2875 Boulevard Laurier, Edifice Delta 2, bureau 600, Quebec, QC, Canada G1V 2M2 (Canada); Ayotte, Pierre, E-mail: pierre.ayotte@inspq.qc.ca [Axe de recherche en sante des populations et environnementale, Centre de recherche du Centre hospitalier universitaire de Quebec and Universite Laval, 2875 Boulevard Laurier, Edifice Delta 2, bureau 600, Quebec, QC, Canada G1V 2M2 (Canada) [Axe de recherche en sante des populations et environnementale, Centre de recherche du Centre hospitalier universitaire de Quebec and Universite Laval, 2875 Boulevard Laurier, Edifice Delta 2, bureau 600, Quebec, QC, Canada G1V 2M2 (Canada); Laboratoire de Toxicologie, Institut national de sante publique du Quebec, 945 avenue Wolfe, Quebec, QC, Canada G1V 5B3 (Canada)

    2011-04-15

    Organochlorine compounds (OCs) are a group of persistent chemicals that accumulate in fatty tissues with age. Although OCs has been tested individually for their capacity to induce breast cancer cell proliferation, few studies examined the effect of complex mixtures that comprise compounds frequently detected in the serum of women. We constituted such an OC mixture containing 15 different components in environmentally relevant proportions and assessed its proliferative effects in four breast cancer cell lines (MCF-7, T47D, CAMA-1, MDAMB231) and in non-cancerous CV-1 cells. We also determined the capacity of the mixture to modulate cell cycle stage of breast cancer cells and to induce estrogenic and antiandrogenic effects using gene reporter assays. We observed that low concentrations of the mixture (100x10{sup 3} and 50x10{sup 3} dilutions) stimulated the proliferation of MCF-7 cells while higher concentrations (10x10{sup 3} and 5x10{sup 3} dilutions) had the opposite effect. In contrast, the mixture inhibited the proliferation of non-hormone-dependent cell lines. The mixture significantly increased the number of MCF-7 cells entering the S phase, an effect that was blocked by the antiestrogen ICI 182,780. Low concentrations of the mixture also caused an increase in CAMA-1 cell proliferation but only in the presence estradiol and dihydrotestosterone (p<0.05 at the 50x10{sup 3} dilution). DDT analogs and polychlorinated biphenyls all had the capacity to stimulate the proliferation of CAMA-1 cells in the presence of sex steroids. Reporter gene assays further revealed that the mixture and several of its constituents (DDT analogs, aldrin, dieldrin, {beta}-hexachlorocyclohexane, toxaphene) induced estrogenic effects, whereas the mixture and several components (DDT analogs, aldrin, dieldrin and PCBs) inhibited the androgen signaling pathway. Our results indicate that the complex OC mixture increases the proliferation of MCF-7 cells due to its estrogenic potential. The proliferative effect of the mixture on CAMA-1 cells in the presence of sex steroids appears mostly due to the antiandrogenic properties of p,p'-DDE, a major constituent of the mixture. Other mixtures of contaminants that include emerging compounds of interest such as brominated flame retardants and perfluoroalkyl compounds should be tested for their capacity to induce breast cancer cell proliferation. - Research highlights: {yields} We studied effects of a complex organochlorine mixture on breast cancer cell growth. {yields} Weak xenoestrogens in the mixture stimulated the proliferation of MCF-7 cells. {yields} Antiandrogens increased the proliferation CAMA-1 cells grown with sex steroids. {yields} High concentrations of the mixture decreased the proliferation of all cell lines.

  2. What Are the Best Materials to Separate a Xenon/Krypton Mixture...

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

    Best Materials to Separate a XenonKrypton Mixture? Previous Next List Simon, Cory M.; Mercado, Rocio; Schnell, Sondre; Smit, Berend; and Haranczyk, Maciej. What Are the Best...

  3. Slurried solid media for simultaneous water purification and carbon dioxide removal from gas mixtures

    DOE Patents [OSTI]

    Aines, Roger D.; Bourcier, William L.; Viani, Brian

    2013-01-29

    A slurried solid media for simultaneous water purification and carbon dioxide removal from gas mixtures includes the steps of dissolving the gas mixture and carbon dioxide in water providing a gas, carbon dioxide, water mixture; adding a porous solid media to the gas, carbon dioxide, water mixture forming a slurry of gas, carbon dioxide, water, and porous solid media; heating the slurry of gas, carbon dioxide, water, and porous solid media producing steam; and cooling the steam to produce purified water and carbon dioxide.

  4. Torsional rheometer for granular materials slurries and gas-solid mixtures and related methods

    DOE Patents [OSTI]

    Rajagopal, Chandrika (Allison Park, PA); Rajagopal, Kumbakonam R. (Allison Park, PA); Yalamanchili, Rattaya C. (Allison Park, PA)

    1997-01-01

    A torsional rheometer apparatus for determining rheological properties of a specimen is provided. A stationary plate and a rotatable plate are in generally coaxial position and structured to receive a specimen therebetween. In one embodiment, at least one of the plates and preferably both have roughened specimen engaging surfaces to serve to reduce undesired slippage between the plate and the specimen. A motor is provided to rotate the rotatable plate and a transducer for monitoring forces applied to the stationary plate and generating output signals to a computer which determines the desired rheological properties are provided. In one embodiment, the roughened surfaces consist of projections extending toward the specimen. Where granular material is being evaluated, it is preferred that the roughness of the plate is generally equal to the average size of the granular material being processed. In another embodiment, an air-solid mixture is processed and the roughened portions are pore openings in the plates. Air flows through the region between the two pore containing plates to maintain the solid materials in suspension. In yet another embodiment, the base of the stationary plate is provided with a deformable capacitance sensor and associated electronic means.

  5. Torsional rheometer for granular materials slurries and gas-solid mixtures and related methods

    DOE Patents [OSTI]

    Rajagopal, C.; Rajagopal, K.R.; Yalamanchili, R.C.

    1997-03-11

    A torsional rheometer apparatus for determining rheological properties of a specimen is provided. A stationary plate and a rotatable plate are in generally coaxial position and structured to receive a specimen there between. In one embodiment, at least one of the plates and preferably both have roughened specimen engaging surfaces to serve to reduce undesired slippage between the plate and the specimen. A motor is provided to rotate the rotatable plate and a transducer for monitoring forces applied to the stationary plate and generating output signals to a computer which determines the desired rheological properties are provided. In one embodiment, the roughened surfaces consist of projections extending toward the specimen. Where granular material is being evaluated, it is preferred that the roughness of the plate is generally equal to the average size of the granular material being processed. In another embodiment, an air-solid mixture is processed and the roughened portions are pore openings in the plates. Air flows through the region between the two pore containing plates to maintain the solid materials in suspension. In yet another embodiment, the base of the stationary plate is provided with a deformable capacitance sensor and associated electronic means. 17 figs.

  6. Method of extracting iodine from liquid mixtures of iodine, water and hydrogen iodide

    DOE Patents [OSTI]

    Mysels, Karol J.

    1979-01-01

    The components of a liquid mixture consisting essentially of HI, water and at least about 50 w/o iodine are separated in a countercurrent extraction zone by treating with phosphoric acid containing at least about 90 w/o H.sub.3 PO.sub.4. The bottom stream from the extraction zone is substantially completely molten iodine, and the overhead stream contains water, HI, H.sub.3 PO.sub.4 and a small fraction of the amount of original iodine. When the water and HI are present in near-azeotropic proportions, there is particular advantage in feeding the overhead stream to an extractive distillation zone wherein it is treated with additional concentrated phosphoric acid to create an anhydrous HI vapor stream and bottoms which contain at least about 85 w/o H.sub.3 PO.sub.4. Concentration of these bottoms provides phosphoric acid infeed for both the countercurrent extraction zone and for the extractive distillation zone.

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

    SciTech Connect (OSTI)

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

    2015-10-30

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

  8. Physical and mechanical properties of bituminous mixtures containing oil shales

    SciTech Connect (OSTI)

    Katamine, N.M.

    2000-04-01

    Rutting of bituminous surfaces on the Jordanian highways is a recurring problem. Highway authorities are exploring the use of extracted shale oil and oil shale fillers, which are abundant in Jordan. The main objectives of this research are to investigate the rheological properties of shale oil binders (conventional binder with various percentages of shale oil), in comparison with a conventional binder, and to investigate the ability of mixes to resist deformation. The latter is done by considering three wearing course mixes containing three different samples of oil shale fillers--which contained three different oil percentages--together with a standard mixture containing limestone filler. The Marshall design method and the immersion wheel tracking machine were adopted. It was concluded that the shale oil binders displayed inconsistent physical properties and therefore should be treated before being used. The oil shale fillers have provided mixes with higher ability to resist deformation than the standard mix, as measured by the Marshall quotients and the wheel tracking machine. The higher the percentages of oil in the oil shale fillers, the lower the ability of the mixes to resist deformation.

  9. Interfacial tension in high-pressure carbon dioxide mixtures

    SciTech Connect (OSTI)

    Chun, B.S.; Wilkinson, G.T.

    1995-12-01

    High-pressure interfacial- and surface-tension phenomena govern the migration and recovery of oil and gas from hydrocarbon reservoirs. The phenomena are of particular relevance to phase separation and mass transfer in light hydrocarbon fractionation plants and in propane deasphalting in lubricating oil refining. Interfacial tensions of carbon dioxide-water-alcohol mixtures were measured at temperatures in the range 5--71 C and pressures 0.1--18.6 MPa, using the capillary rise method. The alcohols were methanol (0.136 mf), ethanol (to 0.523 mf), and isopropyl alcohol (to 0.226 mf). Interfacial tension (IFT) decreased linearly with both temperature and pressure din the low-pressure range (gaseous CO{sub 2}) but was largely independent of pressure at high pressure (liquid or supercritical CO{sub 2}). There was a zone in the vicinity of the critical pressure of CO{sub 2}-as much as 20 C below and 10 C above the carbon dioxide critical temperature--where IFT became small. This is attributed to the formation of a second CO{sub 2}-rich phase. The isotherms exhibited a crossover pressure near 3 MPa for all systems examined.

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

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

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

    2015-10-30

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

  11. Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water–acetonitrile mixture

    SciTech Connect (OSTI)

    Kasai, Yukako; Yoshida, Norio Nakano, Haruyuki

    2015-05-28

    The co-solvent effect on the proton transfer reaction of glycine in a water–acetonitrile mixture was examined using the reference interaction-site model self-consistent field theory. The free energy profiles of the proton transfer reaction of glycine between the carboxyl oxygen and amino nitrogen were computed in a water–acetonitrile mixture solvent at various molar fractions. Two types of reactions, the intramolecular proton transfer and water-mediated proton transfer, were considered. In both types of the reactions, a similar tendency was observed. In the pure water solvent, the zwitterionic form, where the carboxyl oxygen is deprotonated while the amino nitrogen is protonated, is more stable than the neutral form. The reaction free energy is −10.6 kcal mol{sup −1}. On the other hand, in the pure acetonitrile solvent, glycine takes only the neutral form. The reaction free energy from the neutral to zwitterionic form gradually increases with increasing acetonitrile concentration, and in an equally mixed solvent, the zwitterionic and neutral forms are almost isoenergetic, with a difference of only 0.3 kcal mol{sup −1}. The free energy component analysis based on the thermodynamic cycle of the reaction also revealed that the free energy change of the neutral form is insensitive to the change of solvent environment but the zwitterionic form shows drastic changes. In particular, the excess chemical potential, one of the components of the solvation free energy, is dominant and contributes to the stabilization of the zwitterionic form.

  12. Catalyst functionalized buffer sorbent pebbles for rapid separation of carbon dioxide from gas mixtures

    DOE Patents [OSTI]

    Aines, Roger D

    2015-03-31

    A method for separating CO.sub.2 from gas mixtures uses a slurried media impregnated with buffer compounds and coating the solid media with a catalyst or enzyme that promotes the transformation of CO.sub.2 to carbonic acid. Buffer sorbent pebbles with a catalyst or enzyme coating are provided for rapid separation of CO.sub.2 from gas mixtures.

  13. Catalyst functionalized buffer sorbent pebbles for rapid separation of carbon dioxide from gas mixtures

    DOE Patents [OSTI]

    Aines, Roger D.

    2013-03-12

    A method for separating CO.sub.2 from gas mixtures uses a slurried media impregnated with buffer compounds and coating the solid media with a catalyst or enzyme that promotes the transformation of CO.sub.2 to carbonic acid. Buffer sorbent pebbles with a catalyst or enzyme coating are provided for rapid separation of CO.sub.2 from gas mixtures.

  14. Sequestration of CO2 in Mixtures of Bauxite Residue and Saline Wastewater

    SciTech Connect (OSTI)

    Dilmore, R.M.; Lu, Peng; Allen, D.E.; Soong, Yee; Hedges, S.W.; Fu, J.K.; Dobbs, C.L.; DeGalbo, A.D.; Zhu, Chen

    2008-01-01

    Experiments were conducted to explore the concept of beneficially utilizing mixtures of caustic bauxite residue slurry (pH 13) and produced oil-field brine to sequester carbon dioxide from flue gas generated from industrial point sources. Data presented herein provide a preliminary assessment of the overall feasibility of this treatment concept. The Carbonation capacity of bauxite residue/brine mixtures was considered over the full range of reactant mixture combinations in 10% increments by volume. A bauxite residue/brine mixture of 90/10 by volume exhibited a CO2 sequestration capacity of greater than 9.5 g/L when exposed to pure CO2 at 20 °C and 0.689 MPa (100 psig). Dawsonite and calcite formation were predicted to be the dominant products of bauxite/brine mixture carbonation. It is demonstrated that CO2 sequestration is augmented by adding bauxite residue as a caustic agent to acidic brine solutions and that trapping is accomplished through both mineralization and solubilization. The product mixture solution was, in nearly all mixtures, neutralized following carbonation. However, in samples (bauxite residue/brine mixture of 90/10 by volume) containing bauxite residue solids, the pH was observed to gradually increase to as high as 9.7 after aging for 33 days, suggesting that the CO2 sequestration capacity of the samples increases with aging. Our geochemical models generally predicted the experimental results of carbon sequestration capacities and solution pH.

  15. Method and compositions for the degradation of tributyl phosphate in chemical waste mixtures

    DOE Patents [OSTI]

    Stoner, Daphne L. (Idaho Falls, ID); Tien, Albert J. (Zurich, CH)

    1995-01-01

    A method and process for the degradation of tributyl phosphate in an organic waste mixture and a biologically pure, novel bacteria culture for accomplishing the same. A newly-discovered bacteria (a strain of Acinetobacter sp. ATCC 55587) is provided which is combined in a reactor vessel with a liquid waste mixture containing tributyl phosphate and one or more organic waste compounds capable of functioning as growth substrates for the bacteria. The bacteria is thereafter allowed to incubate within the waste mixture. As a result, the tributyl phosphate and organic compounds within the waste mixture are metabolized (degraded) by the bacteria, thereby eliminating such materials which are environmentally hazardous. In addition, the bacteria is capable of degrading waste mixtures containing high quantities of tributyl phosphate (e.g. up to about 1.0% by weight tributyl phosphate).

  16. Method and compositions for the degradation of tributyl phosphate in chemical waste mixtures

    DOE Patents [OSTI]

    Stoner, D.L.; Tien, A.J.

    1995-09-26

    A method and process are disclosed for the degradation of tributyl phosphate in an organic waste mixture and a biologically pure, novel bacteria culture for accomplishing the same. A newly-discovered bacteria (a strain of Acinetobacter sp. ATCC 55587) is provided which is combined in a reactor vessel with a liquid waste mixture containing tributyl phosphate and one or more organic waste compounds capable of functioning as growth substrates for the bacteria. The bacteria is thereafter allowed to incubate within the waste mixture. As a result, the tributyl phosphate and organic compounds within the waste mixture are metabolized (degraded) by the bacteria, thereby eliminating such materials which are environmentally hazardous. In addition, the bacteria is capable of degrading waste mixtures containing high quantities of tributyl phosphate (e.g. up to about 1.0% by weight tributyl phosphate). 6 figs.

  17. Fully self-consistent solution of the Dyson equation using a...

    Office of Scientific and Technical Information (OSTI)

    Fully self-consistent solution of the Dyson equation using a plane-wave basis set This content will become publicly available on March 22, 2016 Prev Next Title: Fully...

  18. Self-consistent determination of low-[ital Z][sub [ital a

    SciTech Connect (OSTI)

    Vahala, L.; Gerdin, G.; El Cashlan, A.G. ); Parks, P. )

    1992-10-01

    The ablation dynamics of LiT pellets are solved self-consistently over a modest range of parameters using a surface dissociation model. The self-consistently determined parameters are then used to modify the standard low-[ital Z] pellet penetration codes. Since LiT pellets have certain advantages over carbon [in particular, Li conditioning of the walls and T for refueling a D--T reaction], the penetration of LiT into fusion plasmas is considered.

  19. BILIWG: Consistent "Figures of Merit" (Presentation) | Department of Energy

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

    BILIWG: Consistent "Figures of Merit" (Presentation) BILIWG: Consistent "Figures of Merit" (Presentation) Presented at the 2007 Bio-Derived Liquids to Hydrogen Distributed Reforming Working Group held November 6, 2007 in Laurel, Maryland. PDF icon 14_doe_biliwg_figures_of_merit.pdf More Documents & Publications Idaho Operations AMWTP Fact Sheet Greenpower Trap Mufflerl System CERTIFIED REALTY SPECIALIST

  20. Method of separating short half-life radionuclides from a mixture of radionuclides

    DOE Patents [OSTI]

    Bray, Lane A. (Richland, WA); Ryan, Jack L. (West Richland, WA)

    1999-01-01

    The present invention is a method of removing an impurity of plutonium, lead or a combination thereof from a mixture of radionuclides that contains the impurity and at least one parent radionuclide. The method has the steps of (a) insuring that the mixture is a hydrochloric acid mixture; (b) oxidizing the acidic mixture and specifically oxidizing the impurity to its highest oxidation state; and (c) passing the oxidized mixture through a chloride form anion exchange column whereupon the oxidized impurity absorbs to the chloride form anion exchange column and the 22.sup.9 Th or 2.sup.27 Ac "cow" radionuclide passes through the chloride form anion exchange column. The plutonium is removed for the purpose of obtaining other alpha emitting radionuclides in a highly purified form suitable for medical therapy. In addition to plutonium; lead, iron, cobalt, copper, uranium, and other metallic cations that form chloride anionic complexes that may be present in the mixture; are removed from the mixture on the chloride form anion exchange column.

  1. Method of separating short half-life radionuclides from a mixture of radionuclides

    DOE Patents [OSTI]

    Bray, L.A.; Ryan, J.L.

    1999-03-23

    The present invention is a method of removing an impurity of plutonium, lead or a combination thereof from a mixture of radionuclides that contains the impurity and at least one parent radionuclide. The method has the steps of (a) insuring that the mixture is a hydrochloric acid mixture; (b) oxidizing the acidic mixture and specifically oxidizing the impurity to its highest oxidation state; and (c) passing the oxidized mixture through a chloride form anion exchange column whereupon the oxidized impurity absorbs to the chloride form anion exchange column and the {sup 229}Th or {sup 227}Ac ``cow`` radionuclide passes through the chloride form anion exchange column. The plutonium is removed for the purpose of obtaining other alpha emitting radionuclides in a highly purified form suitable for medical therapy. In addition to plutonium, lead, iron, cobalt, copper, uranium, and other metallic cations that form chloride anionic complexes that may be present in the mixture are removed from the mixture on the chloride form anion exchange column. 8 figs.

  2. Morphological Characterization of DMPC/CHAPSO Bicellar Mixtures: A Combined SANS and NMR Study

    SciTech Connect (OSTI)

    Li, Ming; Morales, Hannah H; Katsaras, John; Kucerka, Norbert; Yang, Yongkun; Macdonald, P; Nieh, Mu-Ping

    2013-01-01

    Spontaneously forming structures of a system composed of dimyristoyl phosphatidylcholine (DMPC) and 3-[(3-cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate (CHAPSO) were studied by small-angle neutron scattering (SANS), 31P NMR, and stimulated echo (STE) pulsed field gradient (PFG) 1H NMR diffusion measurements. Charged lipid dimyristoyl phosphatidylglycerol (DMPG) was used to induce different surface charge densities. The structures adopted were investigated as a function of temperature and lipid concentration for samples with a constant molar ratio of long-chain to short-chain lipids (=3). In the absence of DMPG, zwitterionic bicellar mixtures exhibited a phase transition from discoidal bicelles, or ribbons, to multilamellar vesicles either upon dilution or with increased temperature. CHAPSO-containing mixtures showed a higher thermal stability in morphology than DHPC-containing mixtures at the corresponding lipid concentrations. In the presence of DMPG, discoidal bicelles (or ribbons) were also found at low temperature and lower lipid concentration mixtures. At high temperature, perforated lamellae were observed in high concentration mixtures ( 7.5 wt %) whereas uniform unilamellar vesicles and bicelles formed in low-concentration mixtures ( 2.5 wt %), respectively, when the mixtures were moderately and highly charged. From the results, spontaneous structural diagrams of the zwitterionic and charged systems were constructed.

  3. Modeling mixtures of thyroid gland function disruptors in a vertebrate alternative model, the zebrafish eleutheroembryo

    SciTech Connect (OSTI)

    Thienpont, Benedicte; Barata, Carlos; Raldúa, Demetrio

    2013-06-01

    Maternal thyroxine (T4) plays an essential role in fetal brain development, and even mild and transitory deficits in free-T4 in pregnant women can produce irreversible neurological effects in their offspring. Women of childbearing age are daily exposed to mixtures of chemicals disrupting the thyroid gland function (TGFDs) through the diet, drinking water, air and pharmaceuticals, which has raised the highest concern for the potential additive or synergic effects on the development of mild hypothyroxinemia during early pregnancy. Recently we demonstrated that zebrafish eleutheroembryos provide a suitable alternative model for screening chemicals impairing the thyroid hormone synthesis. The present study used the intrafollicular T4-content (IT4C) of zebrafish eleutheroembryos as integrative endpoint for testing the hypotheses that the effect of mixtures of TGFDs with a similar mode of action [inhibition of thyroid peroxidase (TPO)] was well predicted by a concentration addition concept (CA) model, whereas the response addition concept (RA) model predicted better the effect of dissimilarly acting binary mixtures of TGFDs [TPO-inhibitors and sodium-iodide symporter (NIS)-inhibitors]. However, CA model provided better prediction of joint effects than RA in five out of the six tested mixtures. The exception being the mixture MMI (TPO-inhibitor)-KClO{sub 4} (NIS-inhibitor) dosed at a fixed ratio of EC{sub 10} that provided similar CA and RA predictions and hence it was difficult to get any conclusive result. There results support the phenomenological similarity criterion stating that the concept of concentration addition could be extended to mixture constituents having common apical endpoints or common adverse outcomes. - Highlights: • Potential synergic or additive effect of mixtures of chemicals on thyroid function. • Zebrafish as alternative model for testing the effect of mixtures of goitrogens. • Concentration addition seems to predict better the effect of mixtures of goitrogens.

  4. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

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

    Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.

    2015-01-22

    In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

  5. Microstructural Contol of the Porous Si3N4 Ceramics Consisted of

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

    3-Dimensionally Intermingled Rod-like Grains | Department of Energy Contol of the Porous Si3N4 Ceramics Consisted of 3-Dimensionally Intermingled Rod-like Grains Microstructural Contol of the Porous Si3N4 Ceramics Consisted of 3-Dimensionally Intermingled Rod-like Grains Poster presentation at the 2007 Diesel Engine-Efficiency & Emissions Research Conference (DEER 2007). 13-16 August, 2007, Detroit, Michigan. Sponsored by the U.S. Department of Energy's (DOE) Office of FreedomCAR and

  6. Separation of a target substance from a fluid or mixture using encapsulated sorbents

    DOE Patents [OSTI]

    Aines, Roger D; Spadaccini, Christopher M; Stolaroff, Joshuah K; Bourcier, William L; Lewis, Jennifer A; Duoss, Eric B; Vericella, John J

    2014-09-16

    Method and apparatus for separating a target substance from a fluid or mixture. Capsules having a coating and stripping solvents encapsulated in the capsules are provided. The coating is permeable to the target substance. The capsules having a coating and stripping solvents encapsulated in the capsules are exposed to the fluid or mixture. The target substance migrates through the coating and is taken up by the stripping solvents. The target substance is separated from the fluid or mixture by driving off the target substance from the capsules.

  7. Storage of H.sub.2 by absorption and/or mixture within a fluid medium

    DOE Patents [OSTI]

    Berry, Gene David; Aceves, Salvador Martin

    2007-03-20

    For the first time, a hydrogen storage method, apparatus and system having a fluid mixture is provided. At predetermined pressures and/or temperatures within a contained substantially fixed volume, the fluid mixture can store a high density of hydrogen molecules, wherein a predetermined phase of the fluid mixture is capable of being withdrawn from the substantially fixed volume for use as a vehicle fuel or energy storage having reduced and/or eliminated evaporative losses, especially where storage weight, vessel cost, vessel shape, safety, and energy efficiency are beneficial.

  8. High-temperature sorbent method for removal of sulfur containing gases from gaseous mixtures

    DOE Patents [OSTI]

    Young, John E.; Jalan, Vinod M.

    1984-01-01

    A copper oxide-zinc oxide mixture is used as a sorbent for removing hydrogen sulfide and other sulfur containing gases at high temperatures from a gaseous fuel mixture. This high-temperature sorbent is especially useful for preparing fuel gases for high temperature fuel cells. The copper oxide is initially reduced in a preconditioning step to elemental copper and is present in a highly dispersed state throughout the zinc oxide which serves as a support as well as adding to the sulfur sorption capacity. The spent sorbent is regenerated by high-temperature treatment with an air fuel, air steam mixture followed by hydrogen reduction to remove and recover the sulfur.

  9. High-temperature sorbent method for removal of sulfur containing gases from gaseous mixtures

    DOE Patents [OSTI]

    Young, J.E.; Jalan, V.M.

    1984-06-19

    A copper oxide-zinc oxide mixture is used as a sorbent for removing hydrogen sulfide and other sulfur containing gases at high temperatures from a gaseous fuel mixture. This high-temperature sorbent is especially useful for preparing fuel gases for high temperature fuel cells. The copper oxide is initially reduced in a preconditioning step to elemental copper and is present in a highly dispersed state throughout the zinc oxide which serves as a support as well as adding to the sulfur sorption capacity. The spent sorbent is regenerated by high-temperature treatment with an air fuel, air steam mixture followed by hydrogen reduction to remove and recover the sulfur.

  10. High-temperature sorbent method for removal of sulfur-containing gases from gaseous mixtures

    DOE Patents [OSTI]

    Young, J.E.; Jalan, V.M.

    1982-07-07

    A copper oxide-zinc oxide mixture is used as a sorbent for removing hydrogen sulfide and other sulfur containing gases at high temperatures from a gaseous fuel mixture. This high-temperature sorbent is especially useful for preparing fuel gases for high temperature fuel cells. The copper oxide is initially reduced in a preconditioning step to elemental copper and is present in a highly dispersed state throughout the zinc oxide which serves as a support as well as adding to the sulfur sorbtion capacity. The spent sorbent is regenerated by high-temperature treatment with an air fuel, air steam mixture followed by hydrogen reduction to remove and recover the sulfur.

  11. Measurement of nitrogen content in a gas mixture by transforming the nitrogen into a substance detectable with nondispersive infrared detection

    DOE Patents [OSTI]

    Owen, Thomas E. (Helotes, TX); Miller, Michael A. (San Antonio, TX)

    2010-08-24

    A method of determining the amount of nitrogen in a gas mixture. The constituent gases of the mixture are dissociated and transformed to create a substance that may measured using nondispersive infrared adsorption techniques.

  12. Measurement of nitrogen content in a gas mixture by transforming the nitrogen into a substance detectable with nondispersive infrared detection

    DOE Patents [OSTI]

    Owen, Thomas E.; Miller, Michael A.

    2007-03-13

    A method of determining the amount of nitrogen in a gas mixture. The constituent gases of the mixture are dissociated and transformed to create a substance that may measured using nondispersive infrared adsorption techniques.

  13. A proposal for a UPC memory consistency model, v1.0

    SciTech Connect (OSTI)

    Yelick, Katherine; Bonachea, Dan; Wallace, Charles

    2004-05-05

    The memory consistency model in a language defines the order in which the results of write operations maybe observed through read operations. The behavior of a UPC program may depend on the timing of accesses to shared variables, so a program defines a set of possible executions, rather than a single execution. The memory consistency model constrains the set of possible executions for a given program; the user may then rely on properties that are true of all of those executions. The memory consistency model is defined in terms of the read and write operations issued by each thread in naive translation of the code, i.e., without any code transformations by the compiler, with each thread issuing operations as defined by the abstract machine defined in ISO C 5.1.2.3. A UPC compiler or run time system may perform various code transformations to improve performance, so long as they are not visible to the programmer - i.e., provided the set of externally-visible behaviors (the input/output dynamics and volatile behavior defined in ISO C 5.1.2.3) from any execution of the transformed program are identical to those of the original program executing on the abstract machine and adhering to the consistency model defined in this document.

  14. Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

    SciTech Connect (OSTI)

    Edman, Jacob P.; Romps, David M.

    2015-03-18

    Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, but WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.

  15. Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

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

    Edman, Jacob P.; Romps, David M.

    2015-03-18

    Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmore » WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.« less

  16. Equations of state and transport properties of mixtures in the warm dense regime

    SciTech Connect (OSTI)

    Hou, Yong; Dai, Jiayu; Kang, Dongdong; Ma, Wen; Yuan, Jianmin

    2015-02-15

    We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide region of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.

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

    SciTech Connect (OSTI)

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

    2010-01-11

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

  18. ACTION CONCENTRATION FOR MIXTURES OF VOLATILE ORGANIC COMPOUNDS (VOC) & METHANE & HYDROGEN

    SciTech Connect (OSTI)

    MARUSICH, R.M.

    2006-07-10

    Waste containers may contain volatile organic compounds (VOCs), methane, hydrogen and possibly propane. These constituents may occur individually or in mixtures. Determining if a waste container contains a flammable concentration of flammable gases and vapors (from VOCs) is important to the safety of the handling, repackaging and shipping activities. This report provides the basis for determining the flammability of mixtures of flammable gases and vapors. The concentration of a mixture that is at the lowest flammability limit for that mixture is called the action concentration. The action concentration can be determined using total VOC concentrations or actual concentration of each individual VOC. The concentrations of hydrogen and methane are included with the total VOC or individual VOC concentration to determine the action concentration. Concentrations below this point are not flammable. Waste containers with gas/vapor concentrations at or above the action concentration are considered flammable.

  19. Method and apparatus for separating mixtures of gases using an acoustic wave

    DOE Patents [OSTI]

    Geller, Drew A.; Swift, Gregory W.; Backhaus, Scott N.

    2004-05-11

    A thermoacoustic device separates a mixture of gases. An elongated duct is provided with first and second ends and has a length that is greater than the wavelength of sound in the mixture of gases at a selected frequency, and a diameter that is greater than a thermal penetration depth in the mixture of gases. A first acoustic source is located at the first end of the duct to generate acoustic power at the selected frequency. A plurality of side branch acoustic sources are spaced along the length of the duct and are configured to introduce acoustic power into the mixture of gases so that a first gas is concentrated at the first end of the duct and a second gas is concentrated at the second end of the duct.

  20. Gas adsorption and gas mixture separations using carborane-based MOF material

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.; Bae, Youn-Sang; Snurr, Randall Q.; Spokoyny, Alexander M.; Mirkin, Chad A.

    2010-06-29

    A method of separating a mixture of carbon dioxide and a hydrocarbon gas using a metal-organic framework (MOF) material having a three-dimensional carborane ligand structure.

  1. Gas adsorption and gas mixture separations using mixed-ligand MOF material

    DOE Patents [OSTI]

    Hupp, Joseph T. (Northfield, IL); Mulfort, Karen L. (Chicago, IL); Snurr, Randall Q. (Evanston, IL); Bae, Youn-Sang (Evanston, IL)

    2011-01-04

    A method of separating a mixture of carbon dioxiode and hydrocarbon gas using a mixed-ligand, metal-organic framework (MOF) material having metal ions coordinated to carboxylate ligands and pyridyl ligands.

  2. Characterization of zirconia- and niobia-silica mixture coatings produced by ion-beam sputtering

    SciTech Connect (OSTI)

    Melninkaitis, Andrius; Tolenis, Tomas; Mazule, Lina; Mirauskas, Julius; Sirutkaitis, Valdas; Mangote, Benoit; Fu Xinghai; Zerrad, Myriam; Gallais, Laurent; Commandre, Mireille; Kicas, Simonas; Drazdys, Ramutis

    2011-03-20

    ZrO{sub 2}-SiO{sub 2} and Nb{sub 2}O{sub 5}-SiO{sub 2} mixture coatings as well as those of pure zirconia (ZrO{sub 2}), niobia (Nb{sub 2}O{sub 5}), and silica (SiO{sub 2}) deposited by ion-beam sputtering were investigated. Refractive-index dispersions, bandgaps, and volumetric fractions of materials in mixed coatings were analyzed from spectrophotometric data. Optical scattering, surface roughness, nanostructure, and optical resistance were also studied. Zirconia-silica mixtures experience the transition from crystalline to amorphous phase by increasing the content of SiO{sub 2}. This also results in reduced surface roughness. All niobia and silica coatings and their mixtures were amorphous. The obtained laser-induced damage thresholds in the subpicosecond range also correlates with respect to the silica content in both zirconia- and niobia-silica mixtures.

  3. Mixtures of SF6 CO2 as working fluids for geothermal power plants...

    Office of Scientific and Technical Information (OSTI)

    13 and 15% mole content of SF6 in a CO2- SF6 mixture for a Brayton cycle and a Rankine cycle, respectively. Authors: Yin, Hebi 1 ; Sabau, Adrian S 1 ; Conklin, Jim...

  4. Sequestration of CO2 in Mixtures of Bauxite Residue and Saline Wastewater

    SciTech Connect (OSTI)

    Dilmore, Robert; Lu, Peng; Allen, Douglas; Soong, Yee; Hedges, Sheila; Fu, Jaw K.; Dobbs, Charles L.; Degalbo, Angelo; Zhu, Chen

    2008-01-01

    Experiments were conducted to explore the concept of beneficially utilizing mixtures of caustic bauxite residue slurry (pH 13) and produced oil-field brine to sequester carbon dioxide from flue gas generated from industrial point sources. Data presented herein provide a preliminary assessment of the overall feasibility of this treatment concept. The Carbonation capacity of bauxite residue/brine mixtures was considered over the full range of reactant mixture combinations in 10% increments by volume. A bauxite residue/brine mixture of 90/10 by volume exhibited a CO2 sequestration capacity of greater than 9.5 g/L when exposed to pure CO2 at 20º C and 0.689 MPa (100 psig). Dawsonite and calcite formation were predicted to be the dominant products of bauxite/brine mixture carbonation. It is demonstrated that CO2 sequestration is augmented by adding bauxite residue as a caustic agent to acidic brine solutions and that trapping is accomplished through both mineralization and solubilization. The product mixture solution was, in nearly all mixtures, neutralized following carbonation. However, in samples (bauxite residue/brine mixture of 90/10 by volume) containing bauxite residue solids, the pH was observed to gradually increase to as high as 9.7 after aging for 33 days, suggesting that the CO2 sequestration capacity of the samples increases with aging. Our geochemical models generally predicted the experimental results of carbon sequestration capacities and solution pH.

  5. Low energy consumption method for separating gaseous mixtures and in particular for medium purity oxygen production

    DOE Patents [OSTI]

    Jujasz, Albert J. (North Olmsted, OH); Burkhart, James A. (Olmsted Falls, OH); Greenberg, Ralph (New York, NY)

    1988-01-01

    A method for the separation of gaseous mixtures such as air and for producing medium purity oxygen, comprising compressing the gaseous mixture in a first compressor to about 3.9-4.1 atmospheres pressure, passing said compressed gaseous mixture in heat exchange relationship with sub-ambient temperature gaseous nitrogen, dividing the cooled, pressurized gaseous mixture into first and second streams, introducing the first stream into the high pressure chamber of a double rectification column, separating the gaseous mixture in the rectification column into a liquid oxygen-enriched stream and a gaseous nitrogen stream and supplying the gaseous nitrogen stream for cooling the compressed gaseous mixture, removing the liquid oxygen-enriched stream from the low pressure chamber of the rectification column and pumping the liquid, oxygen-enriched steam to a predetermined pressure, cooling the second stream, condensing the cooled second stream and evaporating the oxygen-enriched stream in an evaporator-condenser, delivering the condensed second stream to the high pressure chamber of the rectification column, and heating the oxygen-enriched stream and blending the oxygen-enriched stream with a compressed blend-air stream to the desired oxygen concentration.

  6. Effect of silane concentration on the supersonic combustion of a silane/methane mixture

    SciTech Connect (OSTI)

    Northam, G.B.; Mc Lain, A.G.; Pellett, G.L.; Diskin, G.S.

    1986-01-01

    A series of direct connect combustor tests was conducted to determine the effect of silane concentration on the supersonic combustion characteristics of silane/methane mixtures. Shock tube ignition delay data indicated more than an order of magnitude reduction in ignition delay times for both 10 and 20 percent silane/methane mixtures as compared to methane. The ignition delay time of the 10 percent mixture was only a factor of 2.3 greater than that of the 20 percent mixture. Supersonic combustion tests were conducted with the fuel injected into a model scramjet combustor. The combustor was mounted at the exit of a Mach 2 nozzle and a hydrogen fired heater was used to provide a variation in test gas total temperature. Tests using the 20 percent silane/methane mixture indicated considerable combustion enhancement when compared to methane alone. This mixture had an autoignition total temperature of 1650 R. The addition of 20 percent silane to methane resulted in a pyrophoric fuel with good supersonic combustion performance. Reducing the silane concentration below this level, however, yielded a less pyrophoric fuel that exhibited poor supersonic combustion performance.

  7. Chemical contaminants on DOE lands and selection of contaminant mixtures for subsurface science research

    SciTech Connect (OSTI)

    Riley, R.G.; Zachara, J.M. )

    1992-04-01

    This report identifies individual contaminants and contaminant mixtures that have been measured in the ground at 91 waste sites at 18 US Department of Energy (DOE) facilities within the weapons complex. The inventory of chemicals and mixtures was used to identify generic chemical mixtures to be used by DOE's Subsurface Science Program in basic research on the subsurface geochemical and microbiological behavior of mixed contaminants (DOE 1990a and b). The generic mixtures contain specific radionuclides, metals, organic ligands, organic solvents, fuel hydrocarbons, and polychlorinated biphenyls (PCBs) in various binary and ternary combinations. The mixtures are representative of in-ground contaminant associations at DOE facilities that are likely to exhibit complex geochemical behavior as a result of intercontaminant reactions and/or microbiologic activity stimulated by organic substances. Use of the generic mixtures will focus research on important mixed contaminants that are likely to be long-term problems at DOE sites and that will require cleanup or remediation. The report provides information on the frequency of associations among different chemicals and compound classes at DOE waste sites that require remediation.

  8. Self-consistent field theory based molecular dynamics with linear system-size scaling

    SciTech Connect (OSTI)

    Richters, Dorothee; Kühne, Thomas D.

    2014-04-07

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  9. Standardized Retrofit Packages - What Works to Meet Consistent Levels of Performance: Midwest Energy Efficiency Alliance

    Energy Savers [EERE]

    Building America Webinar Series Standardized Retrofit Packages - What Works to Meet Consistent Levels of Performance: Midwest Energy Efficiency Alliance Scott Yee March 19 th , 2014 1 Midwest Energy Efficiency Alliance (MEEA) Midwest Energy Efficiency Alliance 2 MEEA is a collaborative network whose purpose is to advance energy efficiency to support sustainable economic development and environmental preservation. Partnership for Advanced Residential Retrofit (PARR) Midwest Energy Efficiency

  10. Introduction to Webinar: Standardized Retrofit Packages - What Works to Meet Consistent Levels of Performance?

    Energy Savers [EERE]

    Standardized Retrofit Packages - What Works to Meet Consistent Levels of Performance? Moderator: Cheryn Metzger - National Renewable Energy Laboratory Panelists: Scott Yee - Midwest Energy Efficiency Alliance Christine Liaukus - NJIT's Center for Building Knowledge Janet McIlvaine - Florida Solar Energy Center March 19, 2014 Some Housekeeping Items Two Options for Audio (select audio mode): 1. Listen through your computer. Please select the "mic and speakers" radio button on the right

  11. Negative running of the spectral index, hemispherical asymmetry and the consistency of Planck with large r

    SciTech Connect (OSTI)

    McDonald, John

    2014-11-01

    Planck favours a negative running of the spectral index, with the likelihood being dominated by low multipoles l ?< 50 and no preference for running at higher l. A negative spectral index is also necessary for the 2- Planck upper bound on the tensor-to-scalar ratio r to be consistent with values significantly larger than 0.1. Planck has also observed a hemispherical asymmetry of the CMB power spectrum, again mostly at low multipoles. Here we consider whether the physics responsible for the hemispherical asymmetry could also account for the negative running of the spectral index and the consistency of Planck with a large value of r. A negative running of the spectral index can be generated if the hemispherical asymmetry is due to a scale- and space-dependent modulation which suppresses the CMB power spectrum at low multipoles. We show that the observed hemispherical asymmetry at low l can be generated while satisfying constraints on the asymmetry at higher l and generating a negative spectral index of the right magnitude to account for the Planck observation and to allow Planck to be consistent with a large value of r.

  12. Use of Computed X-ray Tomographic Data for Analyzing the Thermodynamics of a Dissociating Porous Sand/Hydrate Mixture

    DOE R&D Accomplishments [OSTI]

    Freifeld, Barry M.; Kneafsey, Timothy J.; Tomutsa, Liviu; Stern, Laura A.; Kirby, Stephen H.

    2002-02-28

    X-ray computed tomography (CT) is a method that has been used extensively in laboratory experiments for measuring rock properties and fluid transport behavior. More recently, CT scanning has been applied successfully to detect the presence and study the behavior of naturally occurring hydrates. In this study, we used a modified medical CT scanner to image and analyze the progression of a dissociation front in a synthetic methane hydrate/sand mixture. The sample was initially scanned under conditions at which the hydrate is stable (atmospheric pressure and liquid nitrogen temperature, 77 K). The end of the sample holder was then exposed to the ambient air, and the core was continuously scanned as dissociation occurred in response to the rising temperature. CT imaging captured the advancing dissociation front clearly and accurately. The evolved gas volume was monitored as a function of time. Measured by CT, the advancing hydrate dissociation front was modeled as a thermal conduction problem explicitly incorporating the enthalpy of dissociation, using the Stefan moving-boundary-value approach. The assumptions needed to perform the analysis consisted of temperatures at the model boundaries. The estimated value for thermal conductivity of 2.6 W/m K for the remaining water ice/sand mixture is higher than expected based on conduction alone; this high value may represent a lumped parameter that incorporates the processes of heat conduction, methane gas convection, and any kinetic effects that occur during dissociation. The technique presented here has broad implications for future laboratory and field testing that incorporates geophysical techniques to monitor gas hydrate dissociation.

  13. 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.

  14. Some exploitations of the self-consistent QRPA approach with the Gogny force

    SciTech Connect (OSTI)

    Peru, S.; Martini, M.; Dupuis, M.

    2012-10-20

    Fully consistent axially-symmetric-deformed quasiparticle random phase approximation calculations have been performed with the D1S Gogny force. Giant resonances in exotic nuclei as well as in deformed Mg and Si isotopes have been studied. Dipole responses have been calculated in Ne isotopes and N=16 isotones to study the existence of soft dipole modes in exotic nuclei. The same formalism has been used to describe multipole responses up to octupole in the deformed and heavy nucleus {sup 238}U. Low energy spectroscopy of nickel isotopes has been studied, revealing 0{sup +} states which display a particular structure.

  15. Synchronization in node of complex networks consist of complex chaotic system

    SciTech Connect (OSTI)

    Wei, Qiang, E-mail: qiangweibeihua@163.com [Beihua University computer and technology College, BeiHua University, Jilin, 132021, Jilin (China); Digital Images Processing Institute of Beihua University, BeiHua University, Jilin, 132011, Jilin (China); Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian, 116024 (China); Xie, Cheng-jun [Beihua University computer and technology College, BeiHua University, Jilin, 132021, Jilin (China); Digital Images Processing Institute of Beihua University, BeiHua University, Jilin, 132011, Jilin (China); Liu, Hong-jun [School of Information Engineering, Weifang Vocational College, Weifang, 261041 (China); Li, Yan-hui [The Library, Weifang Vocational College, Weifang, 261041 (China)

    2014-07-15

    A new synchronization method is investigated for node of complex networks consists of complex chaotic system. When complex networks realize synchronization, different component of complex state variable synchronize up to different scaling complex function by a designed complex feedback controller. This paper change synchronization scaling function from real field to complex field for synchronization in node of complex networks with complex chaotic system. Synchronization in constant delay and time-varying coupling delay complex networks are investigated, respectively. Numerical simulations are provided to show the effectiveness of the proposed method.

  16. Significantly Shorter Fe-S Bond in Cytochrome P450-I is Consistent with

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

    Greater Reactivity Relative to Chloroperoxidase | Stanford Synchrotron Radiation Lightsource Significantly Shorter Fe-S Bond in Cytochrome P450-I is Consistent with Greater Reactivity Relative to Chloroperoxidase Monday, August 31, 2015 C-H bond activation is often considered the "holy grail" of inorganic chemists, as the ability to specifically activate C-H bonds would be one of the most used transformations in all of chemistry. Cytochrome P450s (P450s) are thiolate ligated heme

  17. Alfven-wave particle interaction in finite-dimensional self-consistent field model

    SciTech Connect (OSTI)

    Padhye, N.; Horton, W.

    1998-10-09

    A low-dimensional Hamiltonian model is derived for the acceleration of ions in finite amplitude Alfven waves in a finite pressure plasma sheet. The reduced low-dimensional wave-particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self-consistent fields within the envelope approximation. As an example, the authors show for a single Alfven wave in the central plasma sheet of the Earth`s geotail, modeled by the linear pinch geometry called the Harris sheet, the time variation of the wave amplitude during the acceleration of fast protons.

  18. How important is self-consistency for the dDsC density dependent dispersion correction?

    SciTech Connect (OSTI)

    Brémond, Éric; Corminboeuf, Clémence; Golubev, Nikolay; Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119991 ; Steinmann, Stephan N.

    2014-05-14

    The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.

  19. Road Map for Studies to Produce Consistent and High Performance SRF Accelerator Structures

    SciTech Connect (OSTI)

    Ganapati Rao Myneni; John F. O’Hanlon

    2007-06-20

    Superconducting Radio Frequency (SRF) accelerator structures made from high purity niobium are becoming the technological choice for a large number of future accelerators and energy recovery LINAC’s (ERL). Most of the presently planned accelerators and ERL requirements will be met with some effort by the current SRF technology where accelerating gradients of about 20 MV/m can be produced on a routine basis with an acceptable yield. However, the XFEL at DESY and the planned ILC require acceleration gradients more than 28 MV/m and 35 MV/m respectively. At the recent ILC meeting at Snowmass (2005) concern was expressed regarding the wide spread in the achieved accelerator gradients and the relatively low yields. For obtaining accelerating gradients of 35 MV/m in SRF accelerator structures consistently, a deeper understanding of the causes for the spread has to be gained and advances have to be made in many scientific and high technology fields, including materials, surface and vacuum sciences, application of reliable processes and procedures, which provide contamination –free surfaces and avoid recontamination and cryogenics related technologies. In this contribution a road map for studies needed to produce consistent and high performance SRF accelerator structures from the needed materials development to clean and non-recontaminating processes and procedures will be presented.

  20. Fractional charge and spin errors in self-consistent Green’s function theory

    SciTech Connect (OSTI)

    Phillips, Jordan J. Kananenka, Alexei A.; Zgid, Dominika

    2015-05-21

    We examine fractional charge and spin errors in self-consistent Green’s function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.

  1. Radio-frequency sheaths physics: Experimental characterization on Tore Supra and related self-consistent modeling

    SciTech Connect (OSTI)

    Jacquot, Jonathan; Colas, Laurent Corre, Yann; Goniche, Marc; Gunn, Jamie; Kubič, Martin; Milanesio, Daniele; Heuraux, Stéphane

    2014-06-15

    During the 2011 experimental campaign, one of the three ion cyclotron resonance heating (ICRH) antennas in the Tore Supra tokamak was equipped with a new type of Faraday screen (FS). The new design aimed at minimizing the integrated parallel electric field over long field lines as well as increasing the heat exhaust capability of the actively cooled screen. It proved to be inefficient for attenuating the radio-frequency (RF)-sheaths on the screen itself on the contrary to the heat exhaust concept that allowed operation despite higher heat fluxes on the antenna. In parallel, a new approach has been proposed to model self-consistently RF sheaths: the SSWICH (Self-consistent Sheaths and Waves for IC Heating) code. Simulations results from SSWICH coupled with the TOPICA antenna code were able to reproduce the difference between the two FS designs and part of the spatial pattern of heat loads and Langmuir probe floating potential. The poloidal pattern is a reliable result that mainly depends on the electrical design of the antenna while the radial pattern is on the contrary highly sensitive to loosely constrained parameters such as perpendicular conductivity that generates a DC current circulation from the private region inside the antenna limiters to the free scrape off layer outside these limiters. Moreover, the cantilevered bars seem to be the element in the screen design that enhanced the plasma potential.

  2. Status and Opportunities for Improving the Consistency of Technical Reference Manuals

    SciTech Connect (OSTI)

    Jayaweera, Tina; Velonis, Aquila; Haeri, Hossein; Goldman, Charles A.; Schiller, Steven R.

    2012-05-01

    Across the United States, energy-efficiency program administrators rely on Technical Reference Manuals (TRMs) as sources for calculations and deemed savings values for specific, well-defined efficiency measures. TRMs play an important part in energy efficiency program planning by providing a common and consistent source for calculation of ex ante and often ex post savings. They thus help reduce energy-efficiency resource acquisition costs by obviating the need for extensive measurement and verification and lower performance risk for program administrators and implementation contractors. This paper considers the benefits of establishing region-wide or national TRMs and considers the challenges of such undertaking due to the difficulties in comparing energy savings across jurisdictions. We argue that greater consistency across TRMs in the approaches used to determine deemed savings values, with more transparency about assumptions, would allow better comparisons in savings estimates across jurisdictions as well as improve confidence in reported efficiency measure savings. To support this thesis, we review approaches for the calculation of savings for select measures in TRMs currently in use in 17 jurisdictions. The review reveals differences in the saving methodologies, technical assumptions, and input variables used for estimating deemed savings values. These differences are described and their implications are summarized, using four, common energy-efficiency measures as examples. Recommendations are then offered for establishing a uniform approach for determining deemed savings values.

  3. Transesterification of waste vegetable oil under pulse sonication using ethanol, methanol and ethanol–methanol mixtures

    SciTech Connect (OSTI)

    Martinez-Guerra, Edith; Gude, Veera Gnaneswar

    2014-12-15

    Highlights: • Pulse sonication effect on transesterification of waste vegetable oil was studied. • Effects of ethanol, methanol, and alcohol mixtures on FAMEs yield were evaluated. • Effect of ultrasonic intensity, power density, and its output rates were evaluated. • Alcohol mixtures resulted in higher biodiesel yields due to better solubility. - Abstract: This study reports on the effects of direct pulse sonication and the type of alcohol (methanol and ethanol) on the transesterification reaction of waste vegetable oil without any external heating or mechanical mixing. Biodiesel yields and optimum process conditions for the transesterification reaction involving ethanol, methanol, and ethanol–methanol mixtures were evaluated. The effects of ultrasonic power densities (by varying sample volumes), power output rates (in W), and ultrasonic intensities (by varying the reactor size) were studied for transesterification reaction with ethanol, methanol and ethanol–methanol (50%-50%) mixtures. The optimum process conditions for ethanol or methanol based transesterification reaction of waste vegetable oil were determined as: 9:1 alcohol to oil ratio, 1% wt. catalyst amount, 1–2 min reaction time at a power output rate between 75 and 150 W. It was shown that the transesterification reactions using ethanol–methanol mixtures resulted in biodiesel yields as high as >99% at lower power density and ultrasound intensity when compared to ethanol or methanol based transesterification reactions.

  4. Rate of reaction of hydrogen sulfide-carbonyl sulfide mixtures with fully calcined dolomite

    SciTech Connect (OSTI)

    Kamath, V.S.; Petrie, T.W.

    1981-01-01

    Kinetic data are obtained by a gravimetric technique for rates of reaction of calcium oxide in fully calcined dolomite with hydrogen sulfide and hydrogen sulfide-carbonyl sulfide mixtures. The data are presented as values for a factor k defined by d(CAO) = -k (CAO) dt. At 600, 700, and 800 degrees C with (H/sub 2/S) from 0.5% to 5.0% by volume and (H/sub 2/S)/(COS) = 20 for mixtures, expressions for k show apparent rate constants and the dependence on sulfurous gas concentration. For example, at 700 degrees C, k = 1.43 x 10/sup -4/ (h2s) 1.06/S and k = 1.70 x 10/sup -4/ (H/sub 2/S + COS) 1.00/s. Since the date show first-order dependence on calcium oxide, k's for H/sub 2/S alone as the sulfurous gas and h2s-cos mixtures can be obtained for the same sample, free from scatter due to variations from sample to sample. Addition of values for k from runs with H/sub 2/S as the only sulfurous gas and runs with COS as the only sulfurous gas are compared to measurements with actual mixtures. K's for the mixtures are approximately 30% higher than the sum of the appropriate separate values.

  5. High-temperature oxidation of Zircaloy in hydrogen-steam mixtures. [PWR; BWR

    SciTech Connect (OSTI)

    Chung, H.M.; Thomas, G.R.

    1982-09-01

    Oxidation rates of Zircaloy-4 cladding tubes have been measured in hydrogen-steam mixtures at 1200 to 1700/sup 0/C. For a given isothermal oxidation temperature, the oxide layer thicknesses have been measured as a function of time, steam supply rate, and hydrogen overpressure. The oxidation rates in the mixtures were compared with similar data obtained in pure steam and helium-steam environments under otherwise identical conditions. The rates in pure steam and helium-steam mixtures were equivalent and comparable to the parabolic rates obtained under steam-saturated conditions and reported in the literature. However, when the helium was replaced with hydrogen of equivalent partial pressure, a significantly smaller oxidation rate was observed. For high steam-supply rates, the oxidation kinetics in a hydrogen-steam mixture were parabolic, but the rate was smaller than for pure steam or helium-steam mixtures. Under otherwise identical conditions, the ratio of the parabolic rate for hydrogen-steam to that for pure steam decreased with increasing temperature and decreasing steam-supply rate.

  6. Construction of an embankment with a fly and bottom ash mixture: field performance study

    SciTech Connect (OSTI)

    Yoon, S.; Balunaini, U.; Yildirim, I.Z.; Prezzi, M.; Siddiki, N.Z.

    2009-06-15

    Fly ash and bottom ash are coal combustion by-products (CCBPs) that are generated in large quantities throughout the world. It is often economical to dispose ash as mixtures rather than separately; that notwithstanding, only a few studies have been performed to investigate the behavior of fly and bottom ash mixtures, particularly those with high contents of fly ash. Also, there is very limited data available in the literature on the field performance of structures constructed using ash mixtures. This paper describes the construction and the instrumentation of a demonstration embankment built with an ash mixture (60:40 by weight of fly ash:bottom ash) on State Road 641, Terre Haute, Ind. Monitoring of the demonstration embankment was conducted for a period of 1 year from the start of construction of the embankment. The settlement of the embankment stabilized approximately 5 months after the end of its construction. According to horizontal inclinometer readings, the differential settlement at the top of the embankment is about 5 mm. Results from field quality control tests performed during construction of the demonstration embankment and monitoring data from vertical and horizontal inclinometers and settlement plates indicate that the ash mixture investigated can be considered an acceptable embankment construction material.

  7. Method for using global optimization to the estimation of surface-consistent residual statics

    DOE Patents [OSTI]

    Reister, David B. (Knoxville, TN); Barhen, Jacob (Oak Ridge, TN); Oblow, Edward M. (Knoxville, TN)

    2001-01-01

    An efficient method for generating residual statics corrections to compensate for surface-consistent static time shifts in stacked seismic traces. The method includes a step of framing the residual static corrections as a global optimization problem in a parameter space. The method also includes decoupling the global optimization problem involving all seismic traces into several one-dimensional problems. The method further utilizes a Stochastic Pijavskij Tunneling search to eliminate regions in the parameter space where a global minimum is unlikely to exist so that the global minimum may be quickly discovered. The method finds the residual statics corrections by maximizing the total stack power. The stack power is a measure of seismic energy transferred from energy sources to receivers.

  8. Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

    SciTech Connect (OSTI)

    Jin, Jinshuang; Li, Jun; Liu, Yu; Li, Xin-Qi; Yan, YiJing

    2014-06-28

    Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.

  9. Non-perturbative and self-consistent models of neutron stars in R-squared gravity

    SciTech Connect (OSTI)

    Yazadjiev, Stoytcho S.; Doneva, Daniela D.; Kokkotas, Kostas D.; Staykov, Kalin V. E-mail: daniela.doneva@uni-tuebingen.de E-mail: kalin.v.staikov@gmail.com

    2014-06-01

    In the present paper we investigate non-perturbatively and self-consistently the structure of neutron stars in R-squared gravity by simultaneously solving the interior and exterior problem. The mass-radius relations are obtained for several equations of state and for wide range of the R-squared gravity parameter a. Even though the deviation from general relativity for nonzero values of a can be large, they are still comparable with the variations due to different modern realistic equations of state. That is why the current observations of the neutron star masses and radii alone can not put constraints on the value of the parameter a. We also compare our results with those obtained within the perturbative method and we discuss the differences between them.

  10. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach

    SciTech Connect (OSTI)

    Antipov, Sergey V.; Ye, Ziyu; Ananth, Nandini

    2015-05-14

    We introduce a new semiclassical (SC) framework, the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), that can be tuned to reproduce existing quantum-limit and classical-limit SC approximations to quantum real-time correlation functions. Applying a modified Filinov transformation to a quantum-limit SC formulation leads to the association of a Filinov parameter with each degree of freedom in the system; varying this parameter from zero to infinity controls the extent of quantization of the corresponding mode. The resulting MQC-IVR expression provides a consistent dynamic framework for mixed quantum-classical simulations and we demonstrate its numerical accuracy in the calculation of real-time correlation functions for a model 1D system and a model 2D system over the full range of quantum- to classical-limit behaviors.

  11. Physically consistent simulation of mesoscale chemical kinetics: The non-negative FIS-{alpha} method

    SciTech Connect (OSTI)

    Dana, Saswati, E-mail: saswatid@rishi.serc.iisc.ernet.in [Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore 560012 (India); Raha, Soumyendu, E-mail: raha@serc.iisc.ernet.in [Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore 560012 (India)

    2011-10-01

    Biochemical pathways involving chemical kinetics in medium concentrations (i.e., at mesoscale) of the reacting molecules can be approximated as chemical Langevin equations (CLE) systems. We address the physically consistent non-negative simulation of the CLE sample paths as well as the issue of non-Lipschitz diffusion coefficients when a species approaches depletion and any stiffness due to faster reactions. The non-negative Fully Implicit Stochastic {alpha} (FIS {alpha}) method in which stopped reaction channels due to depleted reactants are deleted until a reactant concentration rises again, for non-negativity preservation and in which a positive definite Jacobian is maintained to deal with possible stiffness, is proposed and analysed. The method is illustrated with the computation of active Protein Kinase C response in the Protein Kinase C pathway.

  12. Self-Consistent Multiscale Theory of Internal Wave, Mean-Flow Interactions

    SciTech Connect (OSTI)

    Holm, D.D.; Aceves, A.; Allen, J.S.; Alber, M.; Camassa, R.; Cendra, H.; Chen, S.; Duan, J.; Fabijonas, B.; Foias, C.; Fringer, O.; Gent, P.R.; Jordan, R.; Kouranbaeva, S.; Kovacic, G.; Levermore, C.D.; Lythe, G.; Lifschitz, A.; Marsden, J.E.; Margolin, L.; Newberger, P.; Olson, E.; Ratiu, T.; Shkoller, S.; Timofeyev, I.; Titi, E.S.; Wynn, S.

    1999-06-03

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The research reported here produced new effective ways to solve multiscale problems in nonlinear fluid dynamics, such as turbulent flow and global ocean circulation. This was accomplished by first developing new methods for averaging over random or rapidly varying phases in nonlinear systems at multiple scales. We then used these methods to derive new equations for analyzing the mean behavior of fluctuation processes coupled self consistently to nonlinear fluid dynamics. This project extends a technology base relevant to a variety of multiscale problems in fluid dynamics of interest to the Laboratory and applies this technology to those problems. The project's theoretical and mathematical developments also help advance our understanding of the scientific principles underlying the control of complex behavior in fluid dynamical systems with strong spatial and temporal internal variability.

  13. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

    SciTech Connect (OSTI)

    Jamie Marie Rintelman

    2004-12-19

    Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

  14. Methods for consistent forewarning of critical events across multiple data channels

    DOE Patents [OSTI]

    Hively, Lee M.

    2006-11-21

    This invention teaches further method improvements to forewarn of critical events via phase-space dissimilarity analysis of data from biomedical equipment, mechanical devices, and other physical processes. One improvement involves conversion of time-serial data into equiprobable symbols. A second improvement is a method to maximize the channel-consistent total-true rate of forewarning from a plurality of data channels over multiple data sets from the same patient or process. This total-true rate requires resolution of the forewarning indications into true positives, true negatives, false positives and false negatives. A third improvement is the use of various objective functions, as derived from the phase-space dissimilarity measures, to give the best forewarning indication. A fourth improvement uses various search strategies over the phase-space analysis parameters to maximize said objective functions. A fifth improvement shows the usefulness of the method for various biomedical and machine applications.

  15. A consistency relation for the CMB B-mode polarization in the squeezed limit

    SciTech Connect (OSTI)

    Kehagias, A.; Dizgah, A. Moradinezhad; Noreña, J.; Perrier, H.; Riotto, A. E-mail: Azadeh.Moradinezhad@unige.ch E-mail: Hideki.Perrier@unige.ch

    2014-10-01

    A large-scale temperature perturbation has a non-zero correlation with the power spectrum of B-modes of cosmological origin on short scales while the corresponding correlation is expected to be zero for B-modes sourced by galactic foregrounds. We thus compute the squeezed limit of a three-point function in which one correlates the temperature fluctuations at large scales with two polarization modes at small scales. In the particular case of the B-mode polarization we obtain a relation that connects the squeezed limit of the TBB three-point function with the cosmological B-mode power spectrum, which can be used as a consistency relation. This could in principle help to distinguish a primordial signal from that induced by inter-stellar dust.

  16. Geotechnical properties of fly and bottom ash mixtures for use in highway embankments

    SciTech Connect (OSTI)

    Kim, B.; Prezzi, M.; Salgado, R.

    2005-07-01

    Class F fly ash and bottom ash are the solid residue byproducts produced by coal-burning electric utilities. They are usually disposed of together as a waste in utility disposal sites with a typical disposal rate of 80% fly ash and 20% bottom ash. Direct use of these materials in construction projects consuming large volumes of materials, such as highway embankment construction, not only provides a promising solution to the disposal problem, but also an economic alternative to the use of traditional materials. Representative samples of class F fly and bottom ash were collected from two utility power plants in Indiana and tested for their mechanical properties (compaction, permeability, strength, stiffness, and compressibility). Three mixtures of fly and bottom ash with different mixture ratios (i.e., 50, 75, and 100% fly ash content by weight) were prepared for testing. Test results indicated that ash mixtures compare favorably with conventional granular materials.

  17. Apparatus and method for operating internal combustion engines from variable mixtures of gaseous fuels

    DOE Patents [OSTI]

    Heffel, James W.; Scott, Paul B.

    2003-09-02

    An apparatus and method for utilizing any arbitrary mixture ratio of multiple fuel gases having differing combustion characteristics, such as natural gas and hydrogen gas, within an internal combustion engine. The gaseous fuel composition ratio is first sensed, such as by thermal conductivity, infrared signature, sound propagation speed, or equivalent mixture differentiation mechanisms and combinations thereof which are utilized as input(s) to a "multiple map" engine control module which modulates selected operating parameters of the engine, such as fuel injection and ignition timing, in response to the proportions of fuel gases available so that the engine operates correctly and at high efficiency irrespective of the gas mixture ratio being utilized. As a result, an engine configured according to the teachings of the present invention may be fueled from at least two different fuel sources without admixing constraints.

  18. Apparatus and method for operating internal combustion engines from variable mixtures of gaseous fuels

    DOE Patents [OSTI]

    Heffel, James W. (Lake Matthews, CA); Scott, Paul B. (Northridge, CA); Park, Chan Seung (Yorba Linda, CA)

    2011-11-01

    An apparatus and method for utilizing any arbitrary mixture ratio of multiple fuel gases having differing combustion characteristics, such as natural gas and hydrogen gas, within an internal combustion engine. The gaseous fuel composition ratio is first sensed, such as by thermal conductivity, infrared signature, sound propagation speed, or equivalent mixture differentiation mechanisms and combinations thereof which are utilized as input(s) to a "multiple map" engine control module which modulates selected operating parameters of the engine, such as fuel injection and ignition timing, in response to the proportions of fuel gases available so that the engine operates correctly and at high efficiency irrespective of the gas mixture ratio being utilized. As a result, an engine configured according to the teachings of the present invention may be fueled from at least two different fuel sources without admixing constraints.

  19. Device for measuring the fluid density of a two-phase mixture

    DOE Patents [OSTI]

    Cole, Jack H. (Idaho Falls, ID)

    1980-01-01

    A device for measuring the fluid density of a two-phase mixture flowing through a tubular member. A rotor assembly is rotatively supported within the tubular member so that it can also move axially within the tubular member. The rotor assembly is balanced against a pair of springs which exert an axial force in the opposite direction upon the rotor assembly. As a two-phase mixture flows through the tubular member it contacts the rotor assembly causing it to rotate about its axis. The rotor assembly is forced against and partially compresses the springs. Means are provided to measure the rotational speed of the rotor assembly and the linear displacement of the rotor assembly. From these measurements the fluid density of the two-phase mixture is calculated.

  20. Laboratory flammability studies of mixtures of hydrogen, nitrous oxide, and air

    SciTech Connect (OSTI)

    Cashdollar, K L; Hertzberg, M; Zlochower, I A; Lucci, C E; Green, G M; Thomas, R A

    1992-06-26

    At the request of the Department of Energy and the Westinghouse Hanford Company, the Bureau of Mines has investigated the flammability of mixtures of hydrogen, nitrous oxide, and air. This work is relevant to the possible hazards of flammable gas generation from nuclear waste tanks at Hanford, WA. The tests were performed in a 120-L spherical chamber under both quiescent and turbulent conditions using both electric spark and pyrotechnic ignition sources. The data reported here for binary mixtures of hydrogen in air generally confirm the data of previous investigators, but they are more comprehensive than those reported previously. The results clarify to a greater extent the complications associated with buoyancy, turbulence, and selective diffusion. The data reported here for ternary mixtures of hydrogen and nitrous oxide in air indicate that small additions of nitrous oxide (relative to the amount of air) have little effect, but that higher concentrations of nitrous oxide (relative to air) significantly increase the explosion hazard.

  1. An on-line acoustic fluorocarbon coolant mixture analyzer for the ATLAS silicon tracker

    SciTech Connect (OSTI)

    Bates, R.; Battistin, M.; Berry, S.; Bitadze, A.; Bonneau, P.; Bousson, N.; Boyd, G.; Botelho-Direito, J.; DiGirolamo, B.; Doubek, M.; Egorov, K.; Godlewski, J.; Hallewell, G.; Katunin, S.; Mathieu, M.; McMahon, S.; Nagai, K.; Perez-Rodriguez, E.; Rozanov, A.; Vacek, V.; Vitek, M.

    2011-07-01

    The ATLAS silicon tracker community foresees an upgrade from the present octafluoro-propane (C{sub 3}F{sub 8}) evaporative cooling fluid - to a composite fluid with a probable 10-20% admixture of hexafluoro-ethane (C{sub 2}F{sub 6}). Such a fluid will allow a lower evaporation temperature and will afford the tracker silicon substrates a better safety margin against leakage current-induced thermal runaway caused by cumulative radiation damage as the luminosity profile at the CERN Large Hadron Collider increases. Central to the use of this new fluid is a new custom-developed speed-of-sound instrument for continuous real-time measurement of the C{sub 3}F{sub 8}/C{sub 2}F{sub 6} mixture ratio and flow. An acoustic vapour mixture analyzer/flow meter with new custom electronics allowing ultrasonic frequency transmission through gas mixtures has been developed for this application. Synchronous with the emission of an ultrasound 'chirp' from an acoustic transmitter, a fast readout clock (40 MHz) is started. The clock is stopped on receipt of an above threshold sound pulse at the receiver. Sound is alternately transmitted parallel and anti-parallel with the vapour flow for volume flow measurement from transducers that can serve as acoustic transmitters or receivers. In the development version, continuous real-time measurement of C{sub 3}F{sub 8}/C{sub 2}F{sub 6} flow and calculation of the mixture ratio is performed within a graphical user interface developed in PVSS-II, the Supervisory, Control and Data Acquisition standard chosen for LHC and its experiments at CERN. The described instrument has numerous potential applications - including refrigerant leak detection, the analysis of hydrocarbons, vapour mixtures for semiconductor manufacture and anesthetic gas mixtures. (authors)

  2. Study of a water-to-water heat pump using hydrocarbon and hydrofluorocarbon zeotropic mixtures

    SciTech Connect (OSTI)

    Payne, W.V.; Domanski, P.A.; Muller, J.

    1999-05-01

    This investigation compared the performance of R22 to the performance of propane (R290) and zeotropic mixtures of HFC's and hydrocarbons in a water-to-water heat pump. Baseline testing began with R22 and proceeded to R290, R32/290, R32/152a, and R290/600a. The use of brazed plate heat exchangers arranged in counterflow for both heating and cooling allowed glide matching using the zeotropic refrigerant mixtures. The performance of the system was characterized by air-side capacity, air-side Coefficient of Performance (COP), compressor RPM, and refrigerant conditions.

  3. Test Protocol Document, Hydrogen Safety Sensor Testing; Phase I: Non-Flammable Mixtures

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

    Test Protocol Document, Hydrogen Safety Sensor Testing Phase I: Non-Flammable Mixtures R. Burgess, C. Blake, and C.E. Tracy Technical Report NREL/TP-560-42666 September 2008 NREL is operated by Midwest Research Institute ● Battelle Contract No. DE-AC36-99-GO10337 Test Protocol Document, Hydrogen Safety Sensor Testing Phase I: Non-Flammable Mixtures R. Burgess, C. Blake, and C.E. Tracy Prepared under Task No. H274.7110 Technical Report NREL/TP-560-42666 September 2008 National Renewable Energy

  4. Selective removal of carbonyl sulfide from a hydrogen sulfide containing gas mixture

    SciTech Connect (OSTI)

    Souby, M.C.

    1990-12-25

    This patent describes a process for the selective removal of carbonyl sulfide from a gas mixture also comprising hydrogen sulfide. It comprises contacting the gas mixture with an absorbent comprising from about 35% w to about 55% w of a tertiary amine; from about 5% w to about 15% w of water, and the balance being a physical co-solvent; regenerating the loaded absorbent to remove substantially all of the carbonyl sulfide and most of the hydrogen sulfide to provide a lean absorbent containing hydrogen sulfide in an amount of 0.2% w to 2% w; and recycling the lean absorbent to the contacting step.

  5. Mixture for producing fracture-resistant, fiber-reinforced ceramic material by microwave heating

    DOE Patents [OSTI]

    Meek, Thomas T. (Los Alamos, NM); Blake, Rodger D. (Santa Fe, NM)

    1987-01-01

    A fracture-resistant, fiber-reinforced ceramic substrate is produced by a method which involves preparing a ceramic precursor mixture comprising glass material, a coupling agent, and resilient fibers, and then exposing the mixture to microwave energy. The microwave field orients the fibers in the resulting ceramic material in a desired pattern wherein heat later generated in or on the substrate can be dissipated in a desired geometric pattern parallel to the fiber pattern. Additionally, the shunt capacitance of the fracture-resistant, fiber-reinforced ceramic substrate is lower which provides for a quicker transit time for electronic pulses in any conducting pathway etched into the ceramic substrate.

  6. Mixture for producing fracture-resistant, fiber-reinforced ceramic material by microwave heating

    DOE Patents [OSTI]

    Meek, T.T.; Blake, R.D.

    1987-09-22

    A fracture-resistant, fiber-reinforced ceramic substrate is produced by a method which involves preparing a ceramic precursor mixture comprising glass material, a coupling agent, and resilient fibers, and then exposing the mixture to microwave energy. The microwave field orients the fibers in the resulting ceramic material in a desired pattern wherein heat later generated in or on the substrate can be dissipated in a desired geometric pattern parallel to the fiber pattern. Additionally, the shunt capacitance of the fracture-resistant, fiber-reinforced ceramic substrate is lower which provides for a quicker transit time for electronic pulses in any conducting pathway etched into the ceramic substrate. 2 figs.

  7. Mixture for producing fracture-resistant, fiber-reinforced ceramic material by microwave heating

    DOE Patents [OSTI]

    Meek, T.T.; Blake, R.D.

    1985-04-03

    A fracture-resistant, fiber-reinforced ceramic substrate is produced by a method which involves preparing a ceramic precursor mixture comprising glass material, a coupling agent, and resilient fibers, and then exposing the mixture to microwave energy. The microwave field orients the fibers in the resulting ceramic material in a desired pattern wherein heat later generated in or on the substrate can be dissipated in a desired geometric pattern parallel to the fiber pattern. Additionally, the shunt capacitance of the fracture-resistant, fiber-reinforced ceramic substrate is lower which provides for a quicker transit time for electronic pulses in any conducting pathway etched into the ceramic substrate.

  8. Consistent satellite XCO2 retrievals from SCIAMACHY and GOSAT using the BESD algorithm

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

    Heymann, J.; Reuter, M.; Hilker, M.; Buchwitz, M.; Schneising, O.; Bovensmann, H.; Burrows, J. P.; Kuze, A.; Suto, H.; Deutscher, N. M.; et al

    2015-02-13

    Consistent and accurate long-term data sets of global atmospheric concentrations of carbon dioxide (CO2) are required for carbon cycle and climate related research. However, global data sets based on satellite observations may suffer from inconsistencies originating from the use of products derived from different satellites as needed to cover a long enough time period. One reason for inconsistencies can be the use of different retrieval algorithms. We address this potential issue by applying the same algorithm, the Bremen Optimal Estimation DOAS (BESD) algorithm, to different satellite instruments, SCIAMACHY on-board ENVISAT (March 2002–April 2012) and TANSO-FTS on-board GOSAT (launched in Januarymore » 2009), to retrieve XCO2, the column-averaged dry-air mole fraction of CO2. BESD has been initially developed for SCIAMACHY XCO2 retrievals. Here, we present the first detailed assessment of the new GOSAT BESD XCO2 product. GOSAT BESD XCO2 is a product generated and delivered to the MACC project for assimilation into ECMWF's Integrated Forecasting System (IFS). We describe the modifications of the BESD algorithm needed in order to retrieve XCO2 from GOSAT and present detailed comparisons with ground-based observations of XCO2 from the Total Carbon Column Observing Network (TCCON). We discuss detailed comparison results between all three XCO2 data sets (SCIAMACHY, GOSAT and TCCON). The comparison results demonstrate the good consistency between the SCIAMACHY and the GOSAT XCO2. For example, we found a mean difference for daily averages of −0.60 ± 1.56 ppm (mean difference ± standard deviation) for GOSAT-SCIAMACHY (linear correlation coefficient r = 0.82), −0.34 ± 1.37 ppm (r = 0.86) for GOSAT-TCCON and 0.10 ± 1.79 ppm (r = 0.75) for SCIAMACHY-TCCON. The remaining differences between GOSAT and SCIAMACHY are likely due to non-perfect collocation (±2 h, 10° × 10° around TCCON sites), i.e., the observed air masses are not exactly identical, but likely also due to a still non-perfect BESD retrieval algorithm, which will be continuously improved in the future. Our overarching goal is to generate a satellite-derived XCO2 data set appropriate for climate and carbon cycle research covering the longest possible time period. We therefore also plan to extend the existing SCIAMACHY and GOSAT data set discussed here by using also data from other missions (e.g., OCO-2, GOSAT-2, CarbonSat) in the future.« less

  9. SELF-CONSISTENT ION CYCLOTRON ANISOTROPY-BETA RELATION FOR SOLAR WIND PROTONS

    SciTech Connect (OSTI)

    Isenberg, Philip A.; Maruca, Bennett A.; Kasper, Justin C. E-mail: bmaruca@ssl.berkeley.edu

    2013-08-20

    We derive a set of self-consistent marginally stable states for a system of ion-cyclotron waves propagating parallel to the large-scale magnetic field through a homogeneous proton-electron plasma. The proton distributions and the wave dispersions are related through the condition that no further ion-cyclotron resonant particle scattering or wave growth/damping may take place. The thermal anisotropy of the protons in these states therefore defines the threshold value for triggering the proton-cyclotron anisotropy instability. A number of recent papers have noted that the anisotropy of solar wind protons at 1 AU does not seem to be limited by the proton-cyclotron anisotropy threshold, even at low plasma beta. However, this puzzle seems to be due solely to the estimation of this anisotropy threshold under the assumption that the protons have a bi-Maxwellian distribution. We note that bi-Maxwellian distributions are never marginally stable to the resonant cyclotron interaction, so these estimates do not represent physically valid thresholds. The threshold anisotropies obtained from our marginally stable states are much larger, as a function of proton parallel beta, than the bi-Maxwellian estimates, and we show that the measured data remains below these more rigorous thresholds. Thus, the results of this paper resolve the apparent contradiction presented by the solar wind anisotropy observations at 1 AU: the bi-Maxwellian anisotropies are not rigorous thresholds, and so do not limit the proton distributions in the solar wind.

  10. Consistent use of type Ia supernovae highly magnified by galaxy clusters to constrain the cosmological parameters

    SciTech Connect (OSTI)

    Zitrin, Adi [Cahill Center for Astronomy and Astrophysics, California Institute of Technology, MS 249-17, Pasadena, CA 91125 (United States); Redlich, Matthias [Universität Heidelberg, Zentrum für Astronomie, Institut für Theoretische Astrophysik, Philosophenweg 12, D-69120 Heidelberg (Germany); Broadhurst, Tom, E-mail: adizitrin@gmail.com [Department of Theoretical Physics, University of Basque Country UPV/EHU, Bilbao (Spain)

    2014-07-01

    We discuss how Type Ia supernovae (SNe) strongly magnified by foreground galaxy clusters should be self-consistently treated when used in samples fitted for the cosmological parameters. While the cluster lens magnification of a SN can be well constrained from sets of multiple images of various background galaxies with measured redshifts, its value is typically dependent on the fiducial set of cosmological parameters used to construct the mass model. In such cases, one should not naively demagnify the observed SN luminosity by the model magnification into the expected Hubble diagram, which would create a bias, but instead take into account the cosmological parameters a priori chosen to construct the mass model. We quantify the effect and find that a systematic error of typically a few percent, up to a few dozen percent per magnified SN may be propagated onto a cosmological parameter fit unless the cosmology assumed for the mass model is taken into account (the bias can be even larger if the SN is lying very near the critical curves). We also simulate how such a bias propagates onto the cosmological parameter fit using the Union2.1 sample supplemented with strongly magnified SNe. The resulting bias on the deduced cosmological parameters is generally at the few percent level, if only few biased SNe are included, and increases with the number of lensed SNe and their redshift. Samples containing magnified Type Ia SNe, e.g., from ongoing cluster surveys, should readily account for this possible bias.

  11. Consistent multi-internal-temperature models for vibrational and electronic nonequilibrium in hypersonic nitrogen plasma flows

    SciTech Connect (OSTI)

    Guy, Aurélien Bourdon, Anne Perrin, Marie-Yvonne

    2015-04-15

    In this work, a state-to-state vibrational and electronic collisional model is developed to investigate nonequilibrium phenomena behind a shock wave in an ionized nitrogen flow. In the ionization dynamics behind the shock wave, the electron energy budget is of key importance and it is found that the main depletion term corresponds to the electronic excitation of N atoms, and conversely the major creation terms are the electron-vibration term at the beginning, then replaced by the electron ions elastic exchange term. Based on these results, a macroscopic multi-internal-temperature model for the vibration of N{sub 2} and the electronic levels of N atoms is derived with several groups of vibrational levels of N{sub 2} and electronic levels of N with their own internal temperatures to model the shape of the vibrational distribution of N{sub 2} and of the electronic excitation of N, respectively. In this model, energy and chemistry source terms are calculated self-consistently from the rate coefficients of the state-to-state database. For the shock wave condition studied, a good agreement is observed on the ionization dynamics as well as on the atomic bound-bound radiation between the state-to-state model and the macroscopic multi-internal temperature model with only one group of vibrational levels of N{sub 2} and two groups of electronic levels of N.

  12. Consistent Multigroup Theory Enabling Accurate Course-Group Simulation of Gen IV Reactors

    SciTech Connect (OSTI)

    Rahnema, Farzad; Haghighat, Alireza; Ougouag, Abderrafi

    2013-11-29

    The objective of this proposal is the development of a consistent multi-group theory that accurately accounts for the energy-angle coupling associated with collapsed-group cross sections. This will allow for coarse-group transport and diffusion theory calculations that exhibit continuous energy accuracy and implicitly treat cross- section resonances. This is of particular importance when considering the highly heterogeneous and optically thin reactor designs within the Next Generation Nuclear Plant (NGNP) framework. In such reactors, ignoring the influence of anisotropy in the angular flux on the collapsed cross section, especially at the interface between core and reflector near which control rods are located, results in inaccurate estimates of the rod worth, a serious safety concern. The scope of this project will include the development and verification of a new multi-group theory enabling high-fidelity transport and diffusion calculations in coarse groups, as well as a methodology for the implementation of this method in existing codes. This will allow for a higher accuracy solution of reactor problems while using fewer groups and will reduce the computational expense. The proposed research represents a fundamental advancement in the understanding and improvement of multi- group theory for reactor analysis.

  13. The physical squeezed limit: consistency relations at order q{sup 2}

    SciTech Connect (OSTI)

    Creminelli, Paolo; Perko, Ashley; Senatore, Leonardo; Simonovi?, Marko; Trevisan, Gabriele E-mail: perko@stanford.edu E-mail: msimonov@sissa.it

    2013-11-01

    In single-field models of inflation the effect of a long mode with momentum q reduces to a diffeomorphism at zeroth and first order in q. This gives the well-known consistency relations for the n-point functions. At order q{sup 2} the long mode has a physical effect on the short ones, since it induces curvature, and we expect that this effect is the same as being in a curved FRW universe. In this paper we verify this intuition in various examples of the three-point function, whose behaviour at order q{sup 2} can be written in terms of the power spectrum in a curved universe. This gives a simple alternative understanding of the level of non-Gaussianity in single-field models. Non-Gaussianity is always parametrically enhanced when modes freeze at a physical scale k{sub ph, f} shorter than H: f{sub NL} ? (k{sub ph, f}/H){sup 2}.

  14. A self-consistent model of the lateral behavior of a twin-stripe injection laser

    SciTech Connect (OSTI)

    Kumar, T.; Ormondroyd, R.F.; Rozzi, T.E.

    1986-10-01

    A fully self-consistent computer model of the steady-state behavior of the zero-order lateral optical field of a GaAs twin-stripe injection laser is presented which takes into account current spreading in the p-type confining layer, the effect of lateral diffusion of carriers in the active layer, and bimolecular and stimulated radiative recombination. The results predict the lateral movement of the near field of the optical signal under asymmetric drive conditions, as observed in practice. Also calculated are the corresponding carrier and current density distributions. It is shown that the near-field zero order lateral optical field can be beam steered across the facet by only 2 ..mu..m, typically. However, the initial position of the beam can be controlled by the two-stripe currents and also the geometry of the device. For the case where I/sub s1/ approx. = I/sub s2/ the beam movement is seen to be proportional to either I/sub s1/ or I/sub s2/. The results show that beam steering is not accompanied by a negative slope to the I-L characteristics. The effect of geometry and diffusion coefficient on the value of maximum current allowed before modal instability occurs is also given.

  15. Impact of Lack of Consistent Free Release Standards on Decommissioning Projects and Costs

    SciTech Connect (OSTI)

    Devgun, J. S.

    2002-02-26

    While the Nuclear Regulatory Commission has had specific and dose-based standards for the release of liquids and gases for a long time, there are no regulatory mechanisms in place for the release of solid bulk materials from a nuclear power plant. Even though free releases of small quantities of solid materials continue under existing guidelines from the operating plants, the regulatory void creates major difficulties for the bulk materials that result from the decommissioning of a nuclear site. Decommissioning of a commercial nuclear power plant generates large quantities of solid bulk materials such as concrete, metal, and demolition debris. Disposition of such materials has a large impact on the overall decommissioning cost. Yet, there are no clear and cost-effective alternatives for the disposal of these materials from a regulatory perspective. This paper discusses the methodologies for clearance of solid materials1, their applicability to the disposition of bulk materials, and the impact of lack of consistent free release standards on the decommissioning projects and costs.

  16. On the consistency of QCBED structure factor measurements for TiO2 (Rutile)

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

    Jiang, Bin; Zuo, Jian -Min; Friis, Jesper; Spence, John C. H.

    2003-09-16

    The same Bragg reflection in TiO2 from twelve different CBED patterns (from different crystals, orientations and thicknesses) are analysed quantitatively in order to evaluate the consistency of the QCBED method for bond-charge mapping. The standard deviation in the resulting distribution of derived X-ray structure factors is found to be an order of magnitude smaller than that in conventional X-ray work, and the standard error (0.026% for FX(110)) is slightly better than obtained by the X-ray Pendellosung method applied to silicon. This is sufficiently accuracy to distinguish between atomic, covalent and ionic models of bonding. We describe the importance of extractingmore »experimental parameters from CCD camera characterization, and of surface oxidation and crystal shape. Thus, the current experiments show that the QCBED method is now a robust and powerful tool for low order structure factor measurement, which does not suffer from the large extinction (multiple scattering) errors which occur in inorganic X-ray crystallography, and may be applied to nanocrystals. Our results will be used to understand the role of d electrons in the chemical bonding of TiO2.« less

  17. Combined uranous nitrate production consisting of undivided electrolytic cell and divided electrolytic cell (Electrolysis ? Electrolytic cell)

    SciTech Connect (OSTI)

    Yuan, Zhongwei; Yan, Taihong; Zheng, Weifang; Li, Xiaodong; Yang, Hui; Xian, Liang

    2013-07-01

    The electrochemical reduction of uranyl nitrate is a green, mild way to make uranous ions. Undivided electrolyzers whose maintenance is less but their conversion ratio and current efficiency are low, have been chosen. However, at the beginning of undivided electrolysis, high current efficiency can also be maintained. Divided electrolyzers' conversion ratio and current efficiency is much higher because the re-oxidation of uranous on anode is avoided, but their maintenance costs are more, because in radioactive environment the membrane has to be changed after several operations. In this paper, a combined method of uranous production is proposed which consists of 2 stages: undivided electrolysis (early stage) and divided electrolysis (late stage) to benefit from the advantages of both electrolysis modes. The performance of the combined method was tested. The results show that in combined mode, after 200 min long electrolysis (80 min undivided electrolysis and 120 min divided electrolysis), U(IV) yield can achieve 92.3% (500 ml feed, U 199 g/l, 72 cm{sup 2} cathode, 120 mA/cm{sup 2}). Compared with divided mode, about 1/3 working time in divided electrolyzer is reduced to achieve the same U(IV) yield. If 120 min long undivided electrolysis was taken, more than 1/2 working time can be reduced in divided electrolyzer, which means that about half of the maintenance cost can also be reduced. (authors)

  18. Pilot project of biogas production from pig manure and urine mixture at ambient temperature in Ventanilla (Lima, Peru)

    SciTech Connect (OSTI)

    Ferrer, I. Gamiz, M.

    2009-01-15

    Parque Porcino de Ventanilla has an extension of 840 ha with 2200 farmers dedicated to pig production. There is a lack of services in the area (i.e., water supply, electricity, or waste collection). Anaerobic treatment of pig manure would replace current dumping and incineration, reducing environmental pollution and hazards to public health, as well as providing an organic fertilizer and biogas. The objective of the present work was to study the viability of ambient temperature anaerobic digestion of pig manure diluted in urine, by means of on-site pilot scale reactors. The final goal was to establish design parameters for anaerobic digesters to be implemented; since it was part of a project to improve life conditions for the farmers through the incorporation of better management techniques. Experiments were carried out in a low-cost pilot plant, which consists of three anaerobic digesters (225 L total volume), without heating or agitation, placed in a greenhouse. The start-up of the digestion process was performed with a mixture of temperature adapted pig manure-sludge and fresh rumen, and showed a good performance regardless of the dilution of pig manure with water or urine, which is a key parameter due to the scarcity of water in the area under study.

  19. Demonstration of Pressurizing Coal/Biomass Mixtures Using Posimetric Solids Pump Technology

    SciTech Connect (OSTI)

    Westendorf, Tiffany; Acharya, Harish; Cui, Zhe; Furman, Anthony; Giammattei, Mark; Rader, Jeff; Vazquez, Arturo

    2012-12-31

    This document is the Final Technical Report for a project supported by U.S. DOE NETL (Contract No. DE-FE0000507), GE Global Research, GE Energy, and Idaho National Laboratory (INL). This report discusses key project accomplishments for the period beginning August 7, 2009 and ending December 31, 2012. In this project, pressurized delivery of coal/biomass mixtures using GE Posimetric* solids pump technology was achieved in pilot scale experiments. Coal/biomass mixtures containing 10-50 wt% biomass were fed against pressures of 65-450 psi. Pressure capability increased with decreasing biomass content for a given pump design, and was linked to the interaction of highly compressible coal/biomass mixtures with the pump outlet design. Biomass pretreatment specifications for particle size and moisture content were defined based on bench-scale flowability, compressibility, friction, and permeability experiments that mimic the behavior of the Posimetric pump. A preliminary economic assessment of biomass pretreatment and pump operation for coal/biomass mixtures (CBMs) was conducted.

  20. Growth Kinetics and Modeling of Direct Oxynitride Growth with NO-O2 Gas Mixtures

    SciTech Connect (OSTI)

    Everist, Sarah; Nelson, Jerry; Sharangpani, Rahul; Smith, Paul Martin; Tay, Sing-Pin; Thakur, Randhir

    1999-05-03

    We have modeled growth kinetics of oxynitrides grown in NO-O2 gas mixtures from first principles using modified Deal-Grove equations. Retardation of oxygen diffusion through the nitrided dielectric was assumed to be the dominant growth-limiting step. The model was validated against experimentally obtained curves with good agreement. Excellent uniformity, which exceeded expected walues, was observed.

  1. Properties of steady discharge in Ar-Kr-F2 gas mixture

    SciTech Connect (OSTI)

    Chengen, Z.

    1981-11-01

    Some properties of Ar-Kr-F/sub 2/ laser gas mixture plasma under steady discharge conditions are computed and discussed. Both the excitation rate of the discharging electrons and the distribution of the discharge energy are discussed. The effects of fluoride gas content and impurity gas content on the discharge property are studied.

  2. Method of analysis of polymerizable monomeric species in a complex mixture

    DOE Patents [OSTI]

    Hermes, Robert E

    2014-03-18

    Method of selective quantitation of a polymerizable monomeric species in a well spacer fluid, said method comprising the steps of adding at least one solvent having a refractive index of less than about 1.33 to a sample of the complex mixture to produce a solvent phase, and measuring the refractive index of the solvent phase.

  3. Measurement of adiabatic burning velocity in natural gas-like mixtures

    SciTech Connect (OSTI)

    Ratna Kishore, V.; Duhan, Nipun; Ravi, M.R.; Ray, Anjan

    2008-10-15

    Experimental measurements of the adiabatic burning velocities were carried out for natural gas-like mixtures burning in air over a range of equivalence ratios at atmospheric pressure. Effect of CO{sub 2} dilution up to 60%, N{sub 2} dilution up to 40% and 25% enrichment of ethane on burning velocity of methane-air flames were studied. Heat flux method with setup similar to that of [K.J. Bosschaart, L.P.H. de Goey, Detailed analysis of the heat flux method for measuring burning velocity, Combustion and Flame 132 (2003) 170-180] was used for measurement of burning velocities. Initially experiments were done for methane-air and ethane-air mixtures at various equivalence ratios and the results were in good agreement with published data in the literature. Computations were performed using PREMIX code with GRI 3.0 reaction mechanism for all the mixtures. Predicted flame structures were used to the explain the effect of N{sub 2} and CO{sub 2} dilution on burning velocity of methane-air flames. Peak burning velocity for CH{sub 4}/CO{sub 2}-air mixtures occur near to {phi} = 1.0. (author)

  4. Process and installation for purification of the helium contained in a mixture of gas

    SciTech Connect (OSTI)

    Avon, M.F.; Markarian, G.R.

    1984-04-24

    The present invention relates to a process and an installation for purification of the helium contained in a mixture of gas, employing a pre-treatment unit to retain the impurities such as water, carbon dioxide gas and heavy organic compounds, and at least one reactor of the chromatographic type located downstream of said pre-treatment unit, said process comprising the following steps of: (a) adjusting the pressure of the mixture of gas until the working pressure of the phase of adsorption is obtained, this pressure being between 10 and 30 bars, and preferably 12 to 15 bars; (b) taking the temperature of the mixture of gas at the outlet of said pre-treatment unit until it is located in the range -15/sup 0/ C./-35/sup 0/ C., and preferably -25/sup 0/ C.; (c) and sending the mixture of gas into the reactor and passing it through an absorbent, which is constituted by a microporous charcoal whose pores are of dimensions less than or equal to 20 A.

  5. Development of Metal/Polymer Mixtures for Micro Powder Injection Moulding

    SciTech Connect (OSTI)

    Quinard, C.; Barriere, T.; Gelin, J. C.

    2007-04-07

    Important research tasks at ENSMM/LMA are concerned for the development of mixtures of Fine powders associated to polymer binders dedicated to the powder injection moulding (PIM) and to the powder injection micro-moulding ({mu}PIM) in accordance with many works already carried out with different feedstock suppliers dedicated to the macro-components.

  6. GLASS FABRICATION AND PRODUCT CONSISTENCY TESTING OF LANTHANIDE BOROSILICATE FRIT B COMPOSITION FOR PLUTONIUM DISPOSITION

    SciTech Connect (OSTI)

    Marra, J

    2006-01-19

    The Department of Energy Office of Environmental Management (DOE/EM) plans to conduct the Plutonium Disposition Project at the Savannah River Site (SRS) to disposition excess weapons-usable plutonium. A plutonium glass waste form is a leading candidate for immobilization of the plutonium for subsequent disposition in a geologic repository. A reference glass composition (Lanthanide Borosilicate (LaBS) Frit B) was developed during the Plutonium Immobilization Program (PIP) to immobilize plutonium. A limited amount of performance testing was performed on this baseline composition before efforts to further pursue Pu disposition via a glass waste form ceased. Therefore, the objectives of this present task were to fabricate plutonium loaded LaBS Frit B glass and perform additional testing to provide near-term data that will increase confidence that LaBS glass product is suitable for disposal in the Yucca Mountain Repository. Specifically, testing was conducted in an effort to provide data to Yucca Mountain Project (YMP) personnel for use in performance assessment calculations. Plutonium containing LaBS glass with the Frit B composition with a 9.5 wt% PuO{sub 2} loading was prepared for testing. Glass was prepared to support Product Consistency Testing (PCT) at Savannah River National Laboratory (SRNL) and for additional performance testing at Argonne National Laboratory (ANL) and Pacific Northwest National Laboratory (PNNL). The glass was characterized using x-ray diffraction (XRD) and scanning electron microscopy coupled with energy dispersive spectroscopy (SEM/EDS) prior to performance testing. A series of PCTs were conducted at SRNL with varying exposed surface area and test durations. The leachates from these tests were analyzed to determine the dissolved concentrations of key elements. Acid stripping of leach vessels was performed to determine the concentration of the glass constituents that may have sorbed on the vessels during leach testing. Additionally, the leachate solutions were ultrafiltered to quantify colloid formation. The leached solids from select PCTs were examined in an attempt to evaluate the Pu and neutron absorber release behavior from the glass and to identify the formation of alteration phases on the glass surface. Characterization of the glass prior to testing revealed that some undissolved plutonium oxide was present in the glass. The undissolved particles had a disk-like morphology and likely formed via coarsening of particles in areas compositionally enriched in plutonium. Similar disk-like PuO{sub 2} phases were observed in previous LaBS glass testing at PNNL. In that work, researchers concluded that plutonium formed with this morphology as a result of the leaching process. It was more likely that the presence of the plutonium oxide crystals in the PNNL testing was a result of glass fabrication. A series of PCTs were conducted at 90 C in ASTM Type 1 water. The PCT-Method A (PCT-A) was conducted to compare the Pu LaBS Frit B glass durability to current requirements for High Level Waste (HLW) glass in a geologic repository. The PCT-A test has a strict protocol and is designed to specifically be used to evaluate whether the chemical durability and elemental release characteristics of a nuclear waste glass have been consistently controlled during production and, thus, meet the repository acceptance requirements. The PCT-A results on the Pu containing LaBS Frit B glass showed that the glass was very durable with a normalized elemental release value for boron of approximately 0.02 g/L. This boron release value was better than two orders of magnitude better from a boron release standpoint than the current Environmental Assessment (EA) glass used for repository acceptance. The boron release value for EA glass is 16.7 g/L.

  7. Consistent satellite XCO2 retrievals from SCIAMACHY and GOSAT using the BESD algorithm

    SciTech Connect (OSTI)

    Heymann, J.; Reuter, M.; Hilker, M.; Buchwitz, M.; Schneising, O.; Bovensmann, H.; Burrows, J. P.; Kuze, A.; Suto, H.; Deutscher, N. M.; Dubey, M. K.; Griffith, D. W. T.; Hase, F.; Kawakami, S.; Kivi, R.; Morino, I.; Petri, C.; Roehl, C.; Schneider, M.; Sherlock, V.; Sussmann, R.; Velazco, V. A.; Warneke, T.; Wunch, D.

    2015-02-13

    Consistent and accurate long-term data sets of global atmospheric concentrations of carbon dioxide (CO2) are required for carbon cycle and climate related research. However, global data sets based on satellite observations may suffer from inconsistencies originating from the use of products derived from different satellites as needed to cover a long enough time period. One reason for inconsistencies can be the use of different retrieval algorithms. We address this potential issue by applying the same algorithm, the Bremen Optimal Estimation DOAS (BESD) algorithm, to different satellite instruments, SCIAMACHY on-board ENVISAT (March 2002–April 2012) and TANSO-FTS on-board GOSAT (launched in January 2009), to retrieve XCO2, the column-averaged dry-air mole fraction of CO2. BESD has been initially developed for SCIAMACHY XCO2 retrievals. Here, we present the first detailed assessment of the new GOSAT BESD XCO2 product. GOSAT BESD XCO2 is a product generated and delivered to the MACC project for assimilation into ECMWF's Integrated Forecasting System (IFS). We describe the modifications of the BESD algorithm needed in order to retrieve XCO2 from GOSAT and present detailed comparisons with ground-based observations of XCO2 from the Total Carbon Column Observing Network (TCCON). We discuss detailed comparison results between all three XCO2 data sets (SCIAMACHY, GOSAT and TCCON). The comparison results demonstrate the good consistency between the SCIAMACHY and the GOSAT XCO2. For example, we found a mean difference for daily averages of ?0.60 ± 1.56 ppm (mean difference ± standard deviation) for GOSAT-SCIAMACHY (linear correlation coefficient r = 0.82), ?0.34 ± 1.37 ppm (r = 0.86) for GOSAT-TCCON and 0.10 ± 1.79 ppm (r = 0.75) for SCIAMACHY-TCCON. The remaining differences between GOSAT and SCIAMACHY are likely due to non-perfect collocation (±2 h, 10° × 10° around TCCON sites), i.e., the observed air masses are not exactly identical, but likely also due to a still non-perfect BESD retrieval algorithm, which will be continuously improved in the future. Our overarching goal is to generate a satellite-derived XCO2 data set appropriate for climate and carbon cycle research covering the longest possible time period. We therefore also plan to extend the existing SCIAMACHY and GOSAT data set discussed here by using also data from other missions (e.g., OCO-2, GOSAT-2, CarbonSat) in the future.

  8. Self-consistent modeling of radio-frequency plasma generation in stellarators

    SciTech Connect (OSTI)

    Moiseenko, V. E. Stadnik, Yu. S.; Lysoivan, A. I.; Korovin, V. B.

    2013-11-15

    A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.

  9. Plasma Biomarker Profiles Differ Depending on Breast Cancer Subtype but RANTES is Consistently Increased

    SciTech Connect (OSTI)

    Gonzales, Rachel M.; Daly, Don S.; Tan, Ruimin; Marks, Jeffrey R.; Zangar, Richard C.

    2011-07-01

    Background: Current biomarkers for breast cancer have little potential for detection. We determined if breast cancer subtypes influence circulating protein biomarkers. Methods: A sandwich-ELISA microarray platform was used to evaluate 23 candidate biomarkers in plasma samples that were obtained from subjects with either benign breast disease or invasive breast cancer. All plasma samples were collected at the time of biopsy, after a referral due to a suspicious screen (e.g., mammography). Cancer samples were evaluated based on breast cancer subtypes, as defined by the HER2 and estrogen receptor statuses. Results: Ten proteins were statistically altered in at least one breast cancer subtype, including four epidermal growth factor receptor ligands, two matrix metalloproteases, two cytokines, and two angiogenic factors. Only one cytokine, RANTES, was significantly increased (P<0.01 for each analysis) in all four subtypes, with areas under receiver operating characteristic curves (AUC) that ranged from 0.76 to 0.82, depending on cancer subtype. The best AUC values were observed for analyses that combined data from multiple biomarkers, with values ranging from 0.70 to 0.99, depending on the cancer subtype. Although the results for RANTES are consistent with previous publications, the multi-assay results need to be validated in independent sample sets. Conclusions: Different breast cancer subtypes produce distinct biomarker profiles, and circulating protein biomarkers have potential to differentiate between true and false positive screens for breast cancer. Impact: Subtype-specific biomarker panels may be useful for detecting breast cancer or as an adjunct assay to improve the accuracy of current screening methods.

  10. Mechanism-based classification of PAH mixtures to predict carcinogenic potential

    SciTech Connect (OSTI)

    Tilton, Susan C.; Siddens, Lisbeth K.; Krueger, Sharon K.; Larkin, Andrew J.; Löhr, Christiane V.; Williams, David E.; Baird, William M.; Waters, Katrina M.

    2015-04-22

    We have previously shown that relative potency factors and DNA adduct measurements are inadequate for predicting carcinogenicity of certain polycyclic aromatic hydrocarbons (PAHs) and PAH mixtures, particularly those that function through alternate pathways or exhibit greater promotional activity compared to benzo[a]pyrene (BaP). Therefore, we developed a pathway based approach for classification of tumor outcome after dermal exposure to PAH/mixtures. FVB/N mice were exposed to dibenzo[def,p]chrysene (DBC), BaP or environmental PAH mixtures (Mix 1-3) following a two-stage initiation/promotion skin tumor protocol. Resulting tumor incidence could be categorized by carcinogenic potency as DBC>>BaP=Mix2=Mix3>Mix1=Control, based on statistical significance. Gene expression profiles measured in skin of mice collected 12 h post-initiation were compared to tumor outcome for identification of short-term bioactivity profiles. A Bayesian integration model was utilized to identify biological pathways predictive of PAH carcinogenic potential during initiation. Integration of probability matrices from four enriched pathways (p<0.05) for DNA damage, apoptosis, response to chemical stimulus and interferon gamma signaling resulted in the highest classification accuracy with leave-one-out cross validation. This pathway-driven approach was successfully utilized to distinguish early regulatory events during initiation prognostic for tumor outcome and provides proof-of-concept for using short-term initiation studies to classify carcinogenic potential of environmental PAH mixtures. As a result, these data further provide a ‘source-to outcome’ model that could be used to predict PAH interactions during tumorigenesis and provide an example of how mode-of-action based risk assessment could be employed for environmental PAH mixtures.

  11. Mechanism-based classification of PAH mixtures to predict carcinogenic potential

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

    Tilton, Susan C.; Siddens, Lisbeth K.; Krueger, Sharon K.; Larkin, Andrew J.; Löhr, Christiane V.; Williams, David E.; Baird, William M.; Waters, Katrina M.

    2015-04-22

    We have previously shown that relative potency factors and DNA adduct measurements are inadequate for predicting carcinogenicity of certain polycyclic aromatic hydrocarbons (PAHs) and PAH mixtures, particularly those that function through alternate pathways or exhibit greater promotional activity compared to benzo[a]pyrene (BaP). Therefore, we developed a pathway based approach for classification of tumor outcome after dermal exposure to PAH/mixtures. FVB/N mice were exposed to dibenzo[def,p]chrysene (DBC), BaP or environmental PAH mixtures (Mix 1-3) following a two-stage initiation/promotion skin tumor protocol. Resulting tumor incidence could be categorized by carcinogenic potency as DBC>>BaP=Mix2=Mix3>Mix1=Control, based on statistical significance. Gene expression profiles measured inmore » skin of mice collected 12 h post-initiation were compared to tumor outcome for identification of short-term bioactivity profiles. A Bayesian integration model was utilized to identify biological pathways predictive of PAH carcinogenic potential during initiation. Integration of probability matrices from four enriched pathways (p<0.05) for DNA damage, apoptosis, response to chemical stimulus and interferon gamma signaling resulted in the highest classification accuracy with leave-one-out cross validation. This pathway-driven approach was successfully utilized to distinguish early regulatory events during initiation prognostic for tumor outcome and provides proof-of-concept for using short-term initiation studies to classify carcinogenic potential of environmental PAH mixtures. As a result, these data further provide a ‘source-to outcome’ model that could be used to predict PAH interactions during tumorigenesis and provide an example of how mode-of-action based risk assessment could be employed for environmental PAH mixtures.« less

  12. Photolysis of solid NH{sub 3} and NH{sub 3}-H{sub 2}O mixtures at 193 nm

    SciTech Connect (OSTI)

    Loeffler, M. J.; Baragiola, R. A.

    2010-12-07

    We have studied UV photolysis of solid ammonia and ammonia-dihydrate samples at 40 K, using infrared spectroscopy, mass spectrometry, and microgravimetry. We have shown that in the pure NH{sub 3} sample, the main species ejected are NH{sub 3}, H{sub 2}, and N{sub 2}, where the hydrogen and nitrogen increase with laser fluence. This increase in N{sub 2} ejection with laser fluence explains the increase in mass loss rate detected by a microbalance. In contrast, for the ammonia-water mixture, we see very weak signals of H{sub 2} and N{sub 2} in the mass spectrometer, consistent with the very small mass loss during the experiment and with a <5% decrease in the NH{sub 3} infrared absorption bands spectroscopy after a fluence of {approx}3 x 10{sup 19} photons/cm{sup 2}. The results imply that ammonia-ice mixtures in the outer solar system are relatively stable under solar irradiation.

  13. Effects of prenatal exposure to a low dose atrazine metabolite mixture on pubertal timing and prostate development of male Long-Evans rats

    SciTech Connect (OSTI)

    Stanko, Jason; Enoch, Rolondo; Rayner, Jennifer L; Davis, Christine; Wolf, Douglas; Malarkey, David; Fenton, Suzanne

    2010-12-01

    The present study examines the postnatal reproductive development of male rats following prenatal exposure to an atrazine metabolite mixture (AMM) consisting of the herbicide atrazine and its environmental metabolites diaminochlorotriazine, hydroxyatrazine, deethylatrazine, and deisopropylatrazine. Pregnant Long-Evans rats were treated by gavage with 0.09, 0.87, or 8.73 mg AMM/kg body weight (BW), vehicle, or 100 mg ATR/kg BW positive control, on gestation days 15 19. Preputial separation was significantly delayed in 0.87 mg and 8.73 mg AMM-exposed males. AMM-exposed males demonstrated a significant treatment-related increase in incidence and severity of inflammation in the prostate on postnatal day (PND) 120. A dose-dependent increase in epididymal fat masses and prostate foci were grossly visible in AMM-exposed offspring. These results indicate that a short, late prenatal exposure to mixture of chlorotriazine metabolites can cause chronic prostatitis in male LE rats. The mode of action for these effects is presently unclear.

  14. Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

    DOE Patents [OSTI]

    Christophorou, Loucas G. (Oak Ridge, TN); Hunter, Scott R. (Oak Ridge, TN)

    1990-01-01

    An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc.

  15. Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

    DOE Patents [OSTI]

    Christophorou, L.G.; Hunter, S.R.

    1990-06-26

    An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc. 11 figs.

  16. Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

    DOE Patents [OSTI]

    Christophorou, L.G.; Hunter, S.R.

    1988-06-28

    An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc. 11 figs.

  17. Enhancing the Benefit of the Chemical Mixture Methodology: A Report on Methodology Testing and Potential Approaches for Improving Performance

    SciTech Connect (OSTI)

    Yu, Xiao-Ying; Yao, Juan; He, Hua; Glantz, Clifford S.; Booth, Alexander E.

    2012-01-01

    Extensive testing shows that the current version of the Chemical Mixture Methodology (CMM) is meeting its intended mission to provide conservative estimates of the health effects from exposure to airborne chemical mixtures. However, the current version of the CMM could benefit from several enhancements that are designed to improve its application of Health Code Numbers (HCNs) and employ weighting factors to reduce over conservatism.

  18. Consistent evaluation of GOSAT, SCIAMACHY, carbontracker, and MACC through comparisons to TCCON

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

    Kulawik, S. S.; Wunch, D.; O'Dell, C.; Frankenberg, C.; Reuter, M.; Oda, T.; Chevallier, F.; Sherlock, V.; Buchwitz, M.; Osterman, G.; et al

    2015-06-22

    Consistent validation of satellite CO2 estimates is a prerequisite for using multiple satellite CO2 measurements for joint flux inversion, and for establishing an accurate long-term atmospheric CO2 data record. We focus on validating model and satellite observation attributes that impact flux estimates and CO2 assimilation, including accurate error estimates, correlated and random errors, overall biases, biases by season and latitude, the impact of coincidence criteria, validation of seasonal cycle phase and amplitude, yearly growth, and daily variability. We evaluate dry air mole fraction (XCO2) for GOSAT (ACOS b3.5) and SCIAMACHY (BESD v2.00.08) as well as the CarbonTracker (CT2013b) simulated CO2more » mole fraction fields and the MACC CO2 inversion system (v13.1) and compare these to TCCON observations (GGG2014). We find standard deviations of 0.9 ppm, 0.9, 1.7, and 2.1 ppm versus TCCON for CT2013b, MACC, GOSAT, and SCIAMACHY, respectively, with the single target errors 1.9 and 0.9 times the predicted errors for GOSAT and SCIAMACHY, respectively. When satellite data are averaged and interpreted according to error2 = a2+ b2 /n (where n are the number of observations averaged, a are the systematic (correlated) errors, and b are the random (uncorrelated) errors), we find that the correlated error term a = 0.6 ppm and the uncorrelated error term b = 1.7 ppm for GOSAT and a = 1.0 ppm, b = 1.4 ppm for SCIAMACHY regional averages. Biases at individual stations have year-to-year variability of ~ 0.3 ppm, with biases larger than the TCCON predicted bias uncertainty of 0.4 ppm at many stations. Using fitting software, we find that GOSAT underpredicts the seasonal cycle amplitude in the Northern Hemisphere (NH) between 46–53° N. In the Southern Hemisphere (SH), CT2013b underestimates the seasonal cycle amplitude. Biases are calculated for 3-month intervals and indicate the months that contribute to the observed amplitude differences. The seasonal cycle phase indicates whether a dataset or model lags another dataset in time. We calculate this at a subset of stations where there is adequate satellite data, and find that the GOSAT retrieved phase improves substantially over the prior and the SCIAMACHY retrieved phase improves substantially for 2 of 7 sites. The models reproduce the measured seasonal cycle phase well except for at Lauder125 (CT2013b), Darwin (MACC), and Izana (+ 10 days, CT2013b), as for Bremen and Four Corners, which are highly influenced by local effects. We compare the variability within one day between TCCON and models in JJA; there is correlation between 0.2 and 0.8 in the NH, with models showing 10–100 % the variability of TCCON at different stations (except Bremen and Four Corners which have no variability compared to TCCON) and CT2013b showing more variability than MACC. This paper highlights findings that provide inputs to estimate flux errors in model assimilations, and places where models and satellites need further investigation, e.g. the SH for models and 45–67° N for GOSAT« less

  19. Consistent evaluation of GOSAT, SCIAMACHY, carbontracker, and MACC through comparisons to TCCON

    SciTech Connect (OSTI)

    Kulawik, S. S.; Wunch, D.; O'Dell, C.; Frankenberg, C.; Reuter, M.; Oda, T.; Chevallier, F.; Sherlock, V.; Buchwitz, M.; Osterman, G.; Miller, C.; Wennberg, P.; Griffith, D. W. T.; Morino, I.; Dubey, M.; Deutscher, N. M.; Notholt, J.; Hase, F.; Warneke, T.; Sussmann, R.; Robinson, J.; Strong, K.; Schneider, M.; Wolf, J.

    2015-06-22

    Consistent validation of satellite CO2 estimates is a prerequisite for using multiple satellite CO2 measurements for joint flux inversion, and for establishing an accurate long-term atmospheric CO2 data record. We focus on validating model and satellite observation attributes that impact flux estimates and CO2 assimilation, including accurate error estimates, correlated and random errors, overall biases, biases by season and latitude, the impact of coincidence criteria, validation of seasonal cycle phase and amplitude, yearly growth, and daily variability. We evaluate dry air mole fraction (XCO2) for GOSAT (ACOS b3.5) and SCIAMACHY (BESD v2.00.08) as well as the CarbonTracker (CT2013b) simulated CO2 mole fraction fields and the MACC CO2 inversion system (v13.1) and compare these to TCCON observations (GGG2014). We find standard deviations of 0.9 ppm, 0.9, 1.7, and 2.1 ppm versus TCCON for CT2013b, MACC, GOSAT, and SCIAMACHY, respectively, with the single target errors 1.9 and 0.9 times the predicted errors for GOSAT and SCIAMACHY, respectively. When satellite data are averaged and interpreted according to error2 = a2+ b2 /n (where n are the number of observations averaged, a are the systematic (correlated) errors, and b are the random (uncorrelated) errors), we find that the correlated error term a = 0.6 ppm and the uncorrelated error term b = 1.7 ppm for GOSAT and a = 1.0 ppm, b = 1.4 ppm for SCIAMACHY regional averages. Biases at individual stations have year-to-year variability of ~ 0.3 ppm, with biases larger than the TCCON predicted bias uncertainty of 0.4 ppm at many stations. Using fitting software, we find that GOSAT underpredicts the seasonal cycle amplitude in the Northern Hemisphere (NH) between 46–53° N. In the Southern Hemisphere (SH), CT2013b underestimates the seasonal cycle amplitude. Biases are calculated for 3-month intervals and indicate the months that contribute to the observed amplitude differences. The seasonal cycle phase indicates whether a dataset or model lags another dataset in time. We calculate this at a subset of stations where there is adequate satellite data, and find that the GOSAT retrieved phase improves substantially over the prior and the SCIAMACHY retrieved phase improves substantially for 2 of 7 sites. The models reproduce the measured seasonal cycle phase well except for at Lauder125 (CT2013b), Darwin (MACC), and Izana (+ 10 days, CT2013b), as for Bremen and Four Corners, which are highly influenced by local effects. We compare the variability within one day between TCCON and models in JJA; there is correlation between 0.2 and 0.8 in the NH, with models showing 10–100 % the variability of TCCON at different stations (except Bremen and Four Corners which have no variability compared to TCCON) and CT2013b showing more variability than MACC. This paper highlights findings that provide inputs to estimate flux errors in model assimilations, and places where models and satellites need further investigation, e.g. the SH for models and 45–67° N for GOSAT

  20. Enhancing the Chemical Mixture Methodology in Emergency Preparedness and Consequence Assessment

    SciTech Connect (OSTI)

    Yu, Xiao-Ying; Glantz, Clifford S.; Yao, Juan; He, Hua; Petrocchi, Achille J.; Craig, Doug K.; Ciolek, John T.; Booth, Alexander E.

    2013-11-01

    Emergency preparedness personnel at US Department of Energy (DOE) facilities use the chemical mixture methodology (CMM) to estimate the potential health impacts to workers and the public from the unintended airborne release of chemical mixtures. The CMM uses a Hazard Index (HI) to compare a chemical’s concentration at a receptor location to an appropriate concentration limit for that chemical. This limit is typically based on Protection Action Criteria (PAC) values developed and published by the DOE. As a first cut, the CMM sums the HIs for all the chemicals in a mixture to conservatively estimate their combined health impact. A cumulative HI ? 1.0 represents a concentration at or exceeding the concentration limit and indicates the potential for adverse health effects. Next, health code numbers (HCNs) are used to identify the target organ sets that may be impacted by exposure to each chemical in a mixture. The sum of the HIs for the maximally impacted target organ set is used to provide a refined, though still conservative estimate, of the potential for adverse health effects from exposure to the chemical mixture. This paper explores approaches to further enhance the effectiveness of the CMM by using HCN weighting factors to reduce over-conservatism. A series of 24 case studies have been defined to evaluate both the existing CMM and three new approaches for improving the CMM. The first approach uses a set of HCN weighting factors that are applied based on the priority ranking of the HCNs for each chemical. The second approach uses weighting factors based on the priority rankings of the HCNs established for a given type of concentration limit. The third approach uses information on the exposure route used to derive PAC values and the second approach’s HCN ranking to derive and apply its HCN weighting factors. Initial testing indicates that applying weighting factors reduces the over-conservatism in the CMM for certain types of chemical mixtures, though care must be taken to avoid introducing non-conservative results. In the near future, additional testing and analysis will be conducted that will lead to the adoption of one of the tested approaches into the CMM. The long-term goal is to develop and implement a more comprehensive approach that will take into account the specific health effects that were observed during the studies used to derive the chemical-specific concentration limits used in the CMM.

  1. Differential total absorptivity solution to the radiative transfer equation for mixtures of combustion gases and soot

    SciTech Connect (OSTI)

    Bressloff, N.W.; Moss, J.B.; Rubini, P.A.

    1997-01-01

    The differential total absorptivity (DTA) solution to the radiative transfer equation, originally devised for combustion gases in the discrete transfer radiation model, is extended to mixtures of gaseous combustion products and soot. The method is compared to other solution techniques for representative mixtures across single lines of sight and across a layer bounded by solid walls. Intermediate soot loadings are considered such that the total radiance is not dominated by either the gaseous or soot components. The DTA solution is shown to yield excellent accuracy relative to a narrow-band solution, with a considerable saving in computational cost. Thus, explicit treatment of the source temperature dependence of absorption is successfully demonstrated without the need for spectral integration.

  2. Catalytic igniters and their use to ignite lean hydrogen-air mixtures

    DOE Patents [OSTI]

    McLean, William J. (Oakland, CA); Thorne, Lawrence R. (Livermore, CA); Volponi, Joanne V. (Livermore, CA)

    1988-01-01

    A catalytic igniter which can ignite a hydrogen-air mixture as lean as 5.5% hydrogen with induction times ranging from 20 s to 400 s, under conditions which may be present during a loss-of-liquid-coolant accident at a light water nuclear reactor comprises (a) a perforate catalytically active substrate, such as a platinum coated ceramic honeycomb or wire mesh screen, through which heated gases produced by oxidation of the mixture can freely flow and (b) a plurality of thin platinum wires mounted in a thermally conductive manner on the substrate and positioned thereon so as to be able to receive heat from the substrate and the heated gases while also in contact with unoxidized gases.

  3. Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for liquid mixtures

    SciTech Connect (OSTI)

    Ploetz, Elizabeth A.; Smith, Paul E.

    2015-03-07

    Kirkwood-Buff or Fluctuation Solution Theory can be used to provide experimental pair fluctuations, and/or integrals over the pair distribution functions, from experimental thermodynamic data on liquid mixtures. Here, this type of approach is used to provide triplet and quadruplet fluctuations, and the corresponding integrals over the triplet and quadruplet distribution functions, in a purely thermodynamic manner that avoids the use of structure factors. The approach is then applied to binary mixtures of water + methanol and benzene + methanol over the full composition range under ambient conditions. The observed correlations between the different species vary significantly with composition. The magnitude of the fluctuations and integrals appears to increase as the number of the most polar molecule involved in the fluctuation or integral also increases. A simple physical picture of the fluctuations is provided to help rationalize some of these variations.

  4. Use of bioassays in assessing health hazards from complex mixtures: A RASH analysis

    SciTech Connect (OSTI)

    Jones, T.D.

    1993-10-14

    The Finney harmonic mean model for joint toxicity of ingredients in mixtures can be used to estimate the toxicity of the neat compound if one component can be substituted in potency-adjusted-doses for each of the other components. Chemical analysis data and relative potency values (computed according to the Rapid Screening of Hazard (RASH) method) were used to compare the toxicities as predicted from ingredients of cigarette smoke, PAHs in diesel exhaust, asphalt, coal tar, pitch, and creosote with the measured toxicities of the neat mixtures. Accuracy for cigarette smoke condensate, coal tar, pitch, and creosote were within a factor of three; asphalt within a factor of 18; but the PAC content of diesel particulate was inadequate to accurately describe the toxicity of diesel emissions.

  5. The EPRI Laboratory experiments at ANL. [Vaporization of core-concrete mixtures

    SciTech Connect (OSTI)

    Roche, M.F.; Settle, J.L.; Leibowitz, L.; Johnson, C.E.; Ritzman, R.L.

    1987-10-28

    The vaporization of core-concrete mixtures is being measured using a transpiration method. Mixtures of stainless steel, concrete (limestone or basaltic) and urania (doped with La/sub 2/O/sub 3/, SrO, BaO, and ZrO/sub 2/) are vaporized at 2150 - 2400 K from a zirconia crucible into flowing He - 6% H/sub 2/ gas. Up to 600 ppM H/sub 2/O is added to the gas to fix the partial molar free energy of oxygen in the range -420 kJ to -550 kJ. The fraction of the sample that is vaporized is determined by weight change and by chemical analyses on the condensates that are collected in an Mo condenser tube. The results are being used to test the thermodynemic data base and the underlying assumptions of computer codes used for prediction of release during the severe accident. 13 refs., 2 tabs.

  6. Electrochemical separation and concentration of sulfur containing gases from gas mixtures

    DOE Patents [OSTI]

    Winnick, Jack (3805 Woodrail-on-the-Green, Columbia, MO 65201)

    1981-01-01

    A method of removing sulfur oxides of H.sub.2 S from high temperature gas mixtures (150.degree.-1000.degree. C.) is the subject of the present invention. An electrochemical cell is employed. The cell is provided with inert electrodes and an electrolyte which will provide anions compatible with the sulfur containing anions formed at the anode. The electrolyte is also selected to provide inert stable cations at the temperatures encountered. The gas mixture is passed by the cathode where the sulfur gases are converted to SO.sub.4.sup.= or, in the case of H.sub.2 S, to S.sup.=. The anions migrate to the anode where they are converted to a stable gaseous form at much greater concentration levels (>10X). Current flow may be effected by utilizing an external source of electrical energy or by passing a reducing gas such as hydrogen past the anode.

  7. Induced supersolidity in a mixture of normal and hard-core bosons

    SciTech Connect (OSTI)

    Mishra, Tapan; Das, B. P.; Pai, Ramesh V.

    2010-01-01

    We present a scenario where a supersolid is induced in one of the components of a mixture of two species bosonic atoms where there are no long-range interactions. We study a system of normal and hard-core boson mixture with only the former possessing long-range interactions. We consider three cases: the first where the total density is commensurate and the other two where it is incommensurate to the lattice. By suitable choices of the densities of normal and hard-core bosons and the interaction strengths between them, we predict that the charge density wave and the supersolid orders can be induced in the hard-core species as a result of the competing interatomic interactions.

  8. Characterization and control of exhaust gas from diesel engine firing coal-water mixture

    SciTech Connect (OSTI)

    Samuel, E.A.; Gal, E.; Mengel, M.; Arnold, M.

    1990-03-01

    Exhaust from the GE-TS single cylinder diesel engine, fitted with hardened metal, and diamond-tipped metal fuel injection nozzles, and firing coal-water mixture (CWM) has been characterized with respect to gas composition, particulate size distribution, and particulate filtration characteristics. The measured flue gas compositions are roughly in keeping with results from combustion calculations. The time variations of the hydrocarbon, CO, and NO[sub x] concentrations are also understood in terms of known reaction mechanisms.

  9. Characterization and control of exhaust gas from diesel engine firing coal-water mixture

    SciTech Connect (OSTI)

    Samuel, E.A.; Gal, E.; Mengel, M.; Arnold, M.

    1990-03-01

    Exhaust from the GE-TS single cylinder diesel engine, fitted with hardened metal, and diamond-tipped metal fuel injection nozzles, and firing coal-water mixture (CWM) has been characterized with respect to gas composition, particulate size distribution, and particulate filtration characteristics. The measured flue gas compositions are roughly in keeping with results from combustion calculations. The time variations of the hydrocarbon, CO, and NO{sub x} concentrations are also understood in terms of known reaction mechanisms.

  10. Deliberate ignition of hydrogen-air-steam mixtures in condensing steam environments

    SciTech Connect (OSTI)

    Blanchat, T.K.; Stamps, D.W.

    1997-05-01

    Large scale experiments were performed to determine the effectiveness of thermal glow plug igniters to burn hydrogen in a condensing steam environment due to the presence of water sprays. The experiments were designed to determine if a detonation or accelerated flame could occur in a hydrogen-air-steam mixture which was initially nonflammable due to steam dilution but was rendered flammable by rapid steam condensation due to water sprays. Eleven Hydrogen Igniter Tests were conducted in the test vessel. The vessel was instrumented with pressure transducers, thermocouple rakes, gas grab sample bottles, hydrogen microsensors, and cameras. The vessel contained two prototypic engineered systems: (1) a deliberate hydrogen ignition system and (2) a water spray system. Experiments were conducted under conditions scaled to be nearly prototypic of those expected in Advanced Light Water Reactors (such as the Combustion Engineering (CE) System 80+), with prototypic spray drop diameter, spray mass flux, steam condensation rates, hydrogen injection flow rates, and using the actual proposed plant igniters. The lack of any significant pressure increase during the majority of the burn and condensation events signified that localized, benign hydrogen deflagration(s) occurred with no significant pressure load on the containment vessel. Igniter location did not appear to be a factor in the open geometry. Initially stratified tests with a stoichiometric mixture in the top showed that the water spray effectively mixes the initially stratified atmosphere prior to the deflagration event. All tests demonstrated that thermal glow plugs ignite hydrogen-air-steam mixtures under conditions with water sprays near the flammability limits previously determined for hydrogen-air-steam mixtures under quiescent conditions. This report describes these experiments, gives experimental results, and provides interpretation of the results. 12 refs., 127 figs., 16 tabs.

  11. Dielectric breakdown properties of hot SF{sub 6}/He mixtures predicted from basic data

    SciTech Connect (OSTI)

    Wang, Weizong; State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, Xi'an Shaanxi 710049 ; Tu, Xin; Mei, Danhua; Rong, Mingzhe

    2013-11-15

    Sulfur hexafluoride (SF{sub 6}) gas has a quite high global warming potential and hence it is required that applying any substitute for SF{sub 6} gas. Much interest in the use of a mixture of helium and SF{sub 6} as arc quenching medium was investigated indicating a higher recovery performance of arc interruption than that of pure SF{sub 6}. It is known that the electrical breakdown in a circuit breaker after arc interruption occurs in a hot gas environment, with a complicated species composition because of the occurrence of dissociation and other reactions. The likelihood of breakdown relies on the electron interactions with all these species. The critical reduced electric field strength (the field at which breakdown can occur, relative to the number density) of hot SF{sub 6}/He mixtures related to the dielectric recovery phase of a high voltage circuit breaker is calculated in the temperature range from 300 K to 3500 K. The critically reduced electric field strength of these mixtures was obtained by balancing electron generation and loss mechanisms. These were evaluated using the electron energy distribution function derived from the Boltzmann transport equation under the two-term approximation. Good agreement was found between calculations for pure hot SF{sub 6} and pure hot He and experimental results and previous calculations. The addition of He to SF{sub 6} was found to decrease the critical reduced electric field strength in the whole temperature range due to a lack of electron impact attachment process for helium regardless its high ionization potential. This indicates that not the behaviour of dielectric strength but possibly the higher energy dissipation capability caused mainly by light mass and high specific heat as well as thermal conductivity of atomic helium contributes most to a higher dielectric recovery performance of arc interruption for SF{sub 6}/He mixtures.

  12. Thermal reactivity of mixtures of VDDT lubricant and simulated Hanford Tank 241-SY-101 waste

    SciTech Connect (OSTI)

    Scheele, R.D.; Panisko, F.E.; Sell, R.L.

    1996-09-01

    To predict whether the Polywater G lubricant residue remaining in the velocity, density, and temperature tree (VDTT) and the waste in Tank 241-SY-101 (101SY) will be chemically compatible with wastes in 101SY when two VDTTs are removed from 101SY, the Pacific Northwest National Laboratory measured the thermal reaction sensitivity of the lubricant residue. This residue is a simulated 101SY waste containing the organic surrogate trisodium hydroxyethyl-ethylenediaminetriacetate (Na{sub 3}HEDTA) and two simulated potential waste and lubricant residue mixtures containing 10 and 90 percent lubricant residue. These studies using accelerating rate calorimetry found that the residue did not react at a rate exceeding 0.1 J/min/g mixture up to 190 degrees C with simulated 101SY waste containing Na{sub 3}HEDTA as the organic surrogate. Also, the dried lubricant residue did not decompose exothermically at a rate exceeding 0.1 J/min/g. Using guidelines used by the chemical industry, these results indicate that the lubricant residue should not react as a significant rate with the waste in 101SY when added to the waste at 60 degrees C or when the mixture cools to the waste`s temperature of 48 degrees C.

  13. Communication: Unusual structure and transport in ionic liquid-hexane mixtures

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

    Liang, Min; Khatun, Sufia; Castner, Edward W.

    2015-03-28

    Ionic liquids having a sufficiently amphiphilic cation can dissolve large volume fractions of alkanes, leading to mixtures with intriguing properties on molecular length scales. The trihexyl(tetradecyl)phosphonium cation paired with the bis(trifluoromethylsulfonyl)amide anion provides an ionic liquid that can dissolve large mole fractions of hexane. We present experimental results on mixtures of n-C6D14 with this ionic liquid. High- energy X-ray scattering studies reveal a persistence of the characteristic features of ionic liquid structure even for 80% dilution with n-C6D14. NMR self-diffusion results reveal decidedly non-hydrodynamic behavior where the self-diffusion of the neutral, non-polar n-C6D14 is on average a factor of 21more » times faster than for the cation. Exploitation of the unique structural and transport properties of these mixtures may lead to new opportunities for designer solvents for enhanced chemical reactivity and interface science.« less

  14. ACAA pavement manual. Recommended practice: Coal fly ash in pozzolanic stabilized mixtures for flexible pavement systems

    SciTech Connect (OSTI)

    Not Available

    1991-01-01

    The purpose of this manual is to guide pavement design engineers, materials engineers, and construction managers in the design and construction of flexible pavement systems in which low- to high-strength Pozzolanic Stabilized Mixtures' ( PSMs') serve as base layers. A PSM incorporates coal fly ash in combination with activators, aggregates and water. Each of three design methods is useful for determining the thickness of a PSM base layer for a flexible pavement system: Method A - American Association of State Highway and Transportation Officials (AASHTO) flexible pavement design procedures, using structural layer coefficients; Method B - Mechanistic pavement design procedures, using resilient modulus values for the pavement layers; and Method C - A combination of Method A and Method B, using mechanistic design concepts for determining pavement layer coefficients. PSMs offer several advantages: PSMs are strong, durable mixtures using locally available materials; PSMs are economically competitive with properly engineered full-depth asphalt or crushed stone base courses; PSMs are suited to stabilizing recycled base mixtures; and PSMs are placed and compacted with conventional construction equipment. To provide the needed guidance for capturing the long-term service and cost-saving features of a PSM design, this manual details the following: a procedure for proportioning PSMs; thickness design procedures which include base layer and asphalt wearing course; and proven techniques for PSM mixing and base layer construction.

  15. Establishment and growth of experimental grass species mixtures on coal mine sites reclaimed with municipal biosolids

    SciTech Connect (OSTI)

    Halofsky, J.E.; McCormick, L.H.

    2005-05-01

    The Surface Mining Control and Reclamation Act of 1977 requires that coal mine sites in the United States be reclaimed to establish vegetative cover that is diverse, native, and capable of plant succession. However, there is a question as to whether vegetation established on coal mine sites reclaimed with biosolids is diverse and capable of plant succession. The influx of nutrients with the addition of biosolids leads to long-term dominance by early-successional species, most notably grasses, and consequently, a low establishment of woody and volunteer species. Additionally, many grass species commonly planted in reclamation have aggressive growth habits that lead to their dominance in coal mine plant communities. The establishment and growth of selected grass mixes was evaluated to determine whether alternative grass mixes would be less competitive with woody and volunteer species as compared to commonly used grass mixes. Percent vegetative cover, species richness, and the survival of direct-seeded woody species were assessed for each treatment grass mixture. It was found that Poa compress and a mixture of P. compress, Panicum virgatum, and Trifolium repens provided adequate coverage while still allowing the highest species richness and survival of woody species. Use of these species mixtures in coal mine reclamation with biosolids in the eastern United States would likely lead to establishment of a more species-rich plant community with a greater woody species component while still providing erosion control and site protection.

  16. Persistent activation of DNA damage signaling in response to complex mixtures of PAHs in air particulate matter

    SciTech Connect (OSTI)

    Jarvis, Ian W.H.; Bergvall, Christoffer; Bottai, Matteo; Westerholm, Roger; Stenius, Ulla; Dreij, Kristian

    2013-02-01

    Complex mixtures of polycyclic aromatic hydrocarbons (PAHs) are present in air particulate matter (PM) and have been associated with many adverse human health effects including cancer and respiratory disease. However, due to their complexity, the risk of exposure to mixtures is difficult to estimate. In the present study the effects of binary mixtures of benzo[a]pyrene (BP) and dibenzo[a,l]pyrene (DBP) and complex mixtures of PAHs in urban air PM extracts on DNA damage signaling was investigated. Applying a statistical model to the data we observed a more than additive response for binary mixtures of BP and DBP on activation of DNA damage signaling. Persistent activation of checkpoint kinase 1 (Chk1) was observed at significantly lower BP equivalent concentrations in air PM extracts than BP alone. Activation of DNA damage signaling was also more persistent in air PM fractions containing PAHs with more than four aromatic rings suggesting larger PAHs contribute a greater risk to human health. Altogether our data suggests that human health risk assessment based on additivity such as toxicity equivalency factor scales may significantly underestimate the risk of exposure to complex mixtures of PAHs. The data confirms our previous findings with PAH-contaminated soil (Niziolek-Kierecka et al., 2012) and suggests a possible role for Chk1 Ser317 phosphorylation as a biological marker for future analyses of complex mixtures of PAHs. -- Highlights: ? Benzo[a]pyrene (BP), dibenzo[a,l]pyrene (DBP) and air PM PAH extracts were compared. ? Binary mixture of BP and DBP induced a more than additive DNA damage response. ? Air PM PAH extracts were more potent than toxicity equivalency factor estimates. ? Larger PAHs (> 4 rings) contribute more to the genotoxicity of PAHs in air PM. ? Chk1 is a sensitive marker for persistent activation of DNA damage signaling from PAH mixtures.

  17. Detection of a new 'nematic-like' phase in liquid crystal-amphiphile mixture by differential scanning calorimetry

    SciTech Connect (OSTI)

    Dan, Kaustabh Roy, Madhusudan Datta, Alokmay

    2014-04-24

    Differential Scanning Calorimetry (DSC) studies on phase transitions of the pure liquid crystalline material N-4-methoxybenzylidene-4-butylaniline (MBBA) and mixtures of MBBA and the amphiphile Stearic Acid (StA) show significant changes in the behavior of mixture from pure MBBA, as regards the nematic-isotropic (N-I) transition temperature (T{sub c}) and other thermodynamic parameters like enthalpy, specific heat and activation energy with concentration of StA. In particular, the convexity of the Arrhenius plot in pure MBBA vanishes with StA concentration pointing to the formation of a new, perhaps 'nematic-like', phase in the mixtures.

  18. Accelerated screening methods for determining chemical and thermal stability of refrigerant-lubricant mixtures, Part II: Experimental comparison and verification of methods. Volume 2, In situ conductivity data

    SciTech Connect (OSTI)

    Kauffman, R.

    1995-09-01

    Data are presented for the accelerated screening methods for determining chemical and thermal stability of refrigerant-lubricant mixtures.

  19. Self-consistent

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

    The other is the introduction of a rotating wall see e.g., Ref. 9. If suc- ... Al- though the magnetic field of the growing MHD mode pen- etrates the wall, the higher ...

  20. Ignition of a combustible gas mixture by a high-current electric discharge in a closed volume

    SciTech Connect (OSTI)

    Berezhetskaya, N. K.; Gritsinin, S. I.; Kop'ev, V. A.; Kossyi, I. A.; Kuleshov, P. S.; Popov, N. A.; Starik, A. M.; Tarasova, N. M.

    2009-06-15

    Results are presented from experimental studies and numerical calculations of the ignition of a stoichiometric CH{sub 4}: O{sub 2} gas mixture by a high-current gliding discharge. It is shown that this type of discharge generates an axially propagating thermal wave (precursor) that penetrates into the gas medium and leads to fast gas heating. This process is followed by an almost simultaneous ignition of the gas mixture over the entire reactor volume.

  1. Formative time of breakdown modeled for the ignition of air and n-butane mixtures using effective ionization coefficients

    SciTech Connect (OSTI)

    Kudryavtsev, A. A.; Popugaev, S. D.; Demidov, V. I.; Adams, S. F.; Jiao, C. Q.

    2008-12-15

    It is shown that simulations of ignition by electric arc discharge in n-butane and air mixtures have interesting features, which deviate from results obtained by simple extension of calculations based on methanelike fuels. In particular, it is demonstrated that lowering the temperature of the n-butane-air mixture before ignition under certain conditions will actually decrease the ignition stage time as well as the required electric field.

  2. Fluidization characteristics of power-plant fly ashes and fly ash-charcoal mixtures. [MS Thesis; 40 references

    SciTech Connect (OSTI)

    Nguyen, C.T.

    1980-03-01

    As a part of the continuing research on aluminum recovery from fly ash by HiChlor process, a plexiglass fluidization column system was constructed for measurement of fluidization parameters for power-plant fly ashes and fly ash-charcoal mixtures. Several bituminous and subbituminous coal fly ashes were tested and large differences in fluidization characteristics were observed. Fly ashes which were mechanically collected fluidized uniformly at low gas flow rates. Most fly ashes which were electrostatically precipitated exhibited channeling tendency and did not fluidize uniformly. Fluidization characteristics of electrostatically collected ashes improve when the finely divided charcoal powder is added to the mixture. The fluidization of the mixture was aided initially by a mechanical stirrer. Once the fluidization had succeeded, the beds were ready to fluidize without the assistance of a mechanical action. Smooth fluidization and large bed expansion were usually observed. The effects of charcoal size and aspect ratio on fluidization characteristics of the mixtures were also investigated. Fluidization characteristics of a fly ash-coal mixture were tested. The mixture fluidized only after being oven-dried for a few days.

  3. Multiple recycle of REMIX fuel based on reprocessed uranium and plutonium mixture in thermal reactors

    SciTech Connect (OSTI)

    Fedorov, Y.S.; Bibichev, B.A.; Zilberman, B.Y.; Baryshnikov, M.V.; Kryukov, O.V.; Khaperskaya, A.V.

    2013-07-01

    REMIX fuel consumption in WWER-1000 is considered. REMIX fuel is fabricated from non-separated mixture of uranium and plutonium obtained during NPP spent fuel reprocessing with further makeup by enriched natural uranium. It makes possible to recycle several times the total amount of uranium and plutonium obtained from spent fuel with 100% loading of the WWER-1000 core. The stored SNF could be also involved in REMIX fuel cycle by enrichment of regenerated uranium. The same approach could be applied to closing the fuel cycle of CANDU reactors. (authors)

  4. Criticality characteristics of mixtures of plutonium, silicon dioxide, Nevada tuff, and water

    SciTech Connect (OSTI)

    Sanchez, R.; Myers, W.; Hayes, D.

    1997-01-01

    The nuclear criticality characteristics of mixtures of plutonium, silicon dioxide, and water (Part A) or plutonium, silicon dioxide, Nevada Yucca Mountain tuff, and water (Part B) have become of interest because of the appearance of recent papers on the subject. These papers postulate that if excess weapons plutonium is vitrified into a silicate log and buried underground, a self-sustaining neutron chain reaction may develop given sufficient time and interaction with the burial medium. Moreover, given specific geologic actions resulting in postulated configurations, the referenced papers state that nuclear explosions could occur with multi-kiloton yields or yields equivalent to hundreds of tons of TNT.

  5. Process and catalyst for converting synthesis gas to liquid hydrocarbon mixture

    DOE Patents [OSTI]

    Rao, V. Udaya S. (Monroeville, PA); Gormley, Robert J. (Pittsburgh, PA)

    1987-01-01

    Synthesis gas containing CO and H.sub.2 is converted to a high-octane hydrocarbon liquid in the gasoline boiling point range by bringing the gas into contact with a heterogeneous catalyst including, in physical mixture, a zeolite molecular sieve, cobalt at 6-20% by weight, and thoria at 0.5-3.9% by weight. The contacting occurs at a temperature of 250.degree.-300.degree. C., and a pressure of 10-30 atmospheres. The conditions can be selected to form a major portion of the hydrocarbon product in the gasoline boiling range with a research octane of more than 80 and less than 10% by weight aromatics.

  6. Pervaporation separation of ethanol-water mixtures using polyethylenimine composite membranes

    DOE Patents [OSTI]

    Neidlinger, Hermann H. (Lakewood, CO); Schissel, Paul O. (Golden, CO); Orth, Richard A. (Denver, CO)

    1987-01-01

    Synthetic, organic, polymeric membranes were prepared from polyethylenimine for use with pervaporation apparatus in the separation of ethanol-water mixtures. The polymeric material was prepared in dilute aqueous solution and coated onto a polysulfone support film, from which excess polymeric material was subsequently removed. Cross-links were then generated by limited exposure to toluene-2,4-diisocyanate solution, after which the prepared membrane was heat-cured. The resulting membrane structures showed high selectivity in permeating ethanol or water over a wide range of feed concentrations.

  7. Pervaporation separation of ethanol-water mixtures using polyethylenimine composite membranes

    DOE Patents [OSTI]

    Neidlinger, H.H.; Schissel, P.O.; Orth, R.A.

    1987-04-21

    Synthetic, organic, polymeric membranes were prepared from polyethylenimine for use with pervaporation apparatus in the separation of ethanol-water mixtures. The polymeric material was prepared in dilute aqueous solution and coated onto a polysulfone support film, from which excess polymeric material was subsequently removed. Cross-links were then generated by limited exposure to toluene-2,4-diisocyanate solution, after which the prepared membrane was heat-cured. The resulting membrane structures showed high selectivity in permeating ethanol or water over a wide range of feed concentrations.

  8. Hindering effects in diffusion of CO2/CH4 mixtures in ZIF-8 crystals |

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

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Hindering effects in diffusion of CO2/CH4 mixtures in ZIF-8 crystals Previous Next List C. Chmelik, J. van Baten, and R. Krishna, J. Membr. Sci. 397, 87 (2012) DOI: 10.1016/j.memsci.2012.01.013 Full-size image (22 K) Abstract Cage-type micro-porous materials such as LTA, CHA, SAPO-34, DDR, ERI, ZIF-7, and ZIF-8 have significant potential for use in membrane technologies for CO2 capture. The permeation

  9. Pervaporation separation of ethanol-water mixtures using polyethylenimine composite membranes

    DOE Patents [OSTI]

    Neidlinger, H.H.; Schissel, P.O.; Orth, R.A.

    1985-06-19

    Synthetic, organic, polymeric membranes were prepared from polyethylenimine for use with pervaporation apparatus in the separation of ethanol-water mixtures. The polymeric material was prepared in dilute aqueous solution and coated onto a polysulfone support film, from which excess polymeric material was subsequently removed. Cross-links were then generated by limited exposure to toluene-2,4-diisocyanate solution, after which the prepared membrane was heat-cured. The resulting membrane structures showed high selectivity in permeating ethanol or water over a wide range of feed concentrations. 2 tabs.

  10. Pervaporation separation of ethanol-water mixtures using polyacrylic acid composite membranes

    DOE Patents [OSTI]

    Neidlinger, H.H.

    1985-05-07

    Synthetic, organic, polymeric membranes were prepared from polyacrylic acid salts for use with pervaporation apparatus in the separation of ehthanol-water mixtures. The polymeric material was prepared in dilute aqueous solution and coated onto a polysulfone support film, from which excess polymeric material was subsequently removed. Cross-links were then generated by limited exposure to toluene-2,4-diisocyanata solution, after which the prepared membrane was heat-cured. The resulting membrane structure showed selectivity in permeating water over a wide range of feed concentrations. 4 tabs.

  11. SOLAR MIXTURE OPACITY CALCULATIONS USING DETAILED CONFIGURATION AND LEVEL ACCOUNTING TREATMENTS

    SciTech Connect (OSTI)

    Blancard, Christophe; Cosse, Philippe; Faussurier, Gerald

    2012-01-20

    An opacity model (OPAS) combining detailed configuration and level accounting treatments has been developed to calculate radiative opacity of plasmas in local thermodynamic equilibrium. The model is presented and used to compute spectral opacities of a solar mixture. Various density-temperature couples have been considered from the solar center up to the vicinity of the radiative/convective zone interface. For a given solar thermodynamic path, OPAS calculations are compared to Opacity Project (OP) and OPAL data. Rosseland mean opacity values are in very good agreement over all the considered solar thermodynamic path, while OPAS and OP spectral opacities of each element may vary considerably. Main sources of discrepancy are discussed.

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

    SciTech Connect (OSTI)

    Baer, M.R.

    1993-07-01

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

  13. Method and apparatus for controlling fuel/air mixture in a lean burn engine

    DOE Patents [OSTI]

    Kubesh, John Thomas (San Antonio, TX); Dodge, Lee Gene (San Antonio, TX); Podnar, Daniel James (San Antonio, TX)

    1998-04-07

    The system for controlling the fuel/air mixture supplied to a lean burn engine when operating on natural gas, gasoline, hydrogen, alcohol, propane, butane, diesel or any other fuel as desired. As specific humidity of air supplied to the lean burn engine increases, the oxygen concentration of exhaust gas discharged by the engine for a given equivalence ratio will decrease. Closed loop fuel control systems typically attempt to maintain a constant exhaust gas oxygen concentration. Therefore, the decrease in the exhaust gas oxygen concentration resulting from increased specific humidity will often be improperly attributed to an excessive supply of fuel and the control system will incorrectly reduce the amount of fuel supplied to the engine. Also, the minimum fuel/air equivalence ratio for a lean burn engine to avoid misfiring will increase as specific humidity increases. A relative humidity sensor to allow the control system to provide a more enriched fuel/air mixture at high specific humidity levels. The level of specific humidity may be used to compensate an output signal from a universal exhaust gas oxygen sensor for changing oxygen concentrations at a desired equivalence ratio due to variation in specific humidity specific humidity. As a result, the control system will maintain the desired efficiency, low exhaust emissions and power level for the associated lean burn engine regardless of the specific humidity level of intake air supplied to the lean burn engine.

  14. Probability density function characterization for aggregated large-scale wind power based on Weibull mixtures

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

    Gomez-Lazaro, Emilio; Bueso, Maria C.; Kessler, Mathieu; Martin-Martinez, Sergio; Zhang, Jie; Hodge, Bri -Mathias; Molina-Garcia, Angel

    2016-02-02

    Here, the Weibull probability distribution has been widely applied to characterize wind speeds for wind energy resources. Wind power generation modeling is different, however, due in particular to power curve limitations, wind turbine control methods, and transmission system operation requirements. These differences are even greater for aggregated wind power generation in power systems with high wind penetration. Consequently, models based on one-Weibull component can provide poor characterizations for aggregated wind power generation. With this aim, the present paper focuses on discussing Weibull mixtures to characterize the probability density function (PDF) for aggregated wind power generation. PDFs of wind power datamore » are firstly classified attending to hourly and seasonal patterns. The selection of the number of components in the mixture is analyzed through two well-known different criteria: the Akaike information criterion (AIC) and the Bayesian information criterion (BIC). Finally, the optimal number of Weibull components for maximum likelihood is explored for the defined patterns, including the estimated weight, scale, and shape parameters. Results show that multi-Weibull models are more suitable to characterize aggregated wind power data due to the impact of distributed generation, variety of wind speed values and wind power curtailment.« less

  15. A simple correlation to predict the hydrate quadruple point temperature for LPG mixtures

    SciTech Connect (OSTI)

    Yousif, M.H.

    1997-12-31

    A simple correlation to predict the hydrate upper quadruple point temperature, T{sub Q2B} for liquefied petroleum gas (LPG) mixtures was developed. It was developed for use as a part of a modeling and control system for a LPG pipeline in Russia. For performance reasons, a simple hydrate prediction correlation was required that could be incorporated into the real-time and predictive pipeline simulation models. The operating company required both real time and predictive simulation tools be developed to assist in preventing hydrate blockages while minimizing the use of methanol. In this particular pipeline, LPG fluid moves through the pipeline as a single phase liquid above its bubble point pressure. Because of the very low flow rates, the trace amount of water present in the LPG drops out and creates water pools at low points in the pipeline. The pipeline pressure and seasonal temperatures are conducive for hydrate formation in these pools. Methanol and monoethylene glycol (MEG) are injected in the pipeline to help prevent hydrate formation. The newly developed correlation predicts the hydrate quadruple point temperature using only the composition and the molecular weight of the LPG mixture while retaining an accuracy comparable to the statistical thermodynamic models throughout the range of normal operating conditions.

  16. Evaluation of leaching and ecotoxicological properties of sewage sludge-fly ash mixtures

    SciTech Connect (OSTI)

    C.A. Papadimitriou; I. Haritou; P. Samaras; A.I. Zouboulis

    2008-03-15

    The objectives of this work were the evaluation of sewage sludge stabilization by mixing with fly ash, the examination of the physicochemical properties of the produced materials and their leachates and the assessment of their environmental impact by the evaluation of the ecotoxic characteristics. Different ratios of fly ash and sewage sludge (1:1, 1:2, 1:3, 1:6, and 1:9) were mixed for 48 and 72 h. After mixing, the liquid phase of the produced materials was analyzed for total coliforms and Escherichia coli, while the solid residue was dried and tested for the leaching characteristics by the application of TCLP and EN 12457-2 standard leaching methods. Furthermore, the produced leachates were analyzed for their content of specific metals, while their ecotoxicological characteristics were determined by the use of toxicity bioassays, using the marine photobacterium Vibrio fischeri and the crustacean Daphnia magna. The phytotoxicity of sewage sludge-fly ash mixtures was also determined by utilizing seeds of three higher plants (one monocotyl and two dicotyls). The mixtures exhibited low metal leaching in all cases, while the ecotoxic properties increased with the increase of fly ash/sewage sludge ratio. The phytotoxicity testing showed increased root length growth inhibition.

  17. Calculation of combined diffusion coefficients in SF{sub 6}-Cu mixtures

    SciTech Connect (OSTI)

    Zhong, Linlin; Wang, Xiaohua Rong, Mingzhe Wu, Yi; Murphy, Anthony B.

    2014-10-15

    Diffusion coefficients play an important role in the description of the transport of metal vapours in gas mixtures. This paper is devoted to the calculation of four combined diffusion coefficients, namely, the combined ordinary diffusion coefficient, combined electric field diffusion coefficient, combined temperature diffusion coefficient, and combined pressure diffusion coefficient in SF{sub 6}-Cu mixtures at temperatures up to 30?000?K. These four coefficients describe diffusion due to composition gradients, applied electric fields, temperature gradients, and pressure gradients, respectively. The influence of copper fluoride and sulfide species on the diffusion coefficients is shown to be negligible. The effect of copper proportion and gas pressures on these diffusion coefficients is investigated. It is shown that increasing the proportion of copper generally increases the magnitude of the four diffusion coefficients, except for copper mole fractions of 90% or more. It is further found that increasing the pressure reduces the magnitude of the coefficients, except for the combined temperature diffusion coefficient, and shifts the maximum of all four coefficients towards higher temperatures. The results presented in this paper can be applied to the simulation of high-voltage circuit breaker arcs.

  18. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

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

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; Morales, Maguel A.

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

  19. Thermodynamic properties of isobutane-isopentane mixtures from -40 to +600/sup 0/F and up to 1000 psia

    SciTech Connect (OSTI)

    Gallagher, J.S.; Levelt Sengers, J.M.H.; Morrison, G.; Sengers, J.V.

    1984-07-01

    The Helmholtz function for pure isobutane from a recent correlation has been converted to a dimensionless form and a pressure-enthalpy chart based on this function has been generated by computer. A Helmholtz function for mixtures of isobutane and isopentane has been formed based upon the dimensionless isobutane Helmholtz function as the reference fluid by means of an extended corresponding-states principle. Scarce literature data for saturation properties of isopentane, and new data for its vapor pressure and for the critical line of the mixture were used. The accuracy of the surface was checked by comparing with literature enthalpy data and with new VLE data for the mixture. Tables of thermodynamic properties have been generated from this Helmholtz function for the 0.1 mole fraction isopentane-in-isobutane mixture in the single-phase region and on the dew- and bubble-point curves, together with properties of the coexisting phase. A pressure-enthalpy chart for this mixture has also been generated.

  20. The development and application of the chemical mixture methodology in analysis of potential health impacts from airborne release in emergencies

    SciTech Connect (OSTI)

    Yu, Xiao-Ying; Petrocchi, Achille J.; Craig, Douglas K.; Glantz, Clifford S.; Trott, Donna M.; Ciolek, John T.; Lu, Po-Yung; Bond, Jayne-Anne; Tuccinardi, Thomas E.; Bouslaugh, Philip R.

    2010-07-15

    The Chemical Mixture Methodology (CMM) is used for emergency response and safety planning by the U.S. Department of Energy, its contractors, and other private and public sector organizations. The CMM estimates potential health impacts on individuals and their ability to take protective actions as a result of exposure to airborne chemical mixtures. They are based on the concentration of each chemical in the mixture at a designated receptor location, the protective action criteria (PAC) providing chemical-specific exposure limit values, and the health code numbers (HCNs) that identify the target organ groupings that may be impacted by exposure to each chemical in a mixture. The CMM has been significantly improved since its introduction more than 10 years ago. Major enhancements involve the expansion of the number of HCNs from 44 to 60 and inclusion of updated PAC values based on an improved development methodology and updates in the data used to derive the PAC values. Comparisons between the 1999 and 2009 versions of the CMM show potentially substantial changes in the assessment results for selected sets of chemical mixtures. In particular, the toxic mode hazard indices (HIs) and target organ HIs are based on more refined acute HCNs, thereby improving the quality of chemical consequence assessment, emergency planning, and emergency response decision making. Seven hypothetical chemical storage and processing scenarios are used to demonstrate how the CMM is applied in emergency planning and hazard assessment.

  1. The different varieties of the Suyama-Yamaguchi consistency relation and its violation as a signal of statistical inhomogeneity

    SciTech Connect (OSTI)

    Rodríguez, Yeinzon; Almeida, Juan P. Beltrán; Valenzuela-Toledo, César A. E-mail: juanpbeltran@uan.edu.co

    2013-04-01

    We present the different consistency relations that can be seen as variations of the well known Suyama-Yamaguchi (SY) consistency relation ?{sub NL}?((6/5)f{sub NL}){sup 2}, the latter involving the levels of non-gaussianity f{sub NL} and ?{sub NL} in the primordial curvature perturbation ?. It has been (implicitly) claimed that the following variation: ?{sub NL}(k{sub 1},k{sub 3})?((6/5)){sup 2}f{sub NL}(k{sub 1})f{sub NL}(k{sub 3}), which we call ''the fourth variety'', in the collapsed (for ?{sub NL}) and squeezed (for f{sub NL}) limits is always satisfied independently of any physics; however, the proof depends sensitively on the assumption of scale-invariance (expressing this way the fourth variety of the SY consistency relation as ?{sub NL}?((6/5)f{sub NL}){sup 2}) which only applies for cosmological models involving Lorentz-invariant scalar fields (at least at tree level), leaving room for a strong violation of this variety of the consistency relation when non-trivial degrees of freedom, for instance vector fields, are in charge of the generation of the primordial curvature perturbation. With this in mind as a motivation, we explicitly state, in the first part of this work, under which conditions the SY consistency relation has been claimed to hold in its different varieties (implicitly) presented in the literature since its inception back in 2008; as a result, we show for the first time that the variety ?{sub NL}(k{sub 1},k{sub 1})?((6/5)f{sub NL}(k{sub 1})){sup 2}, which we call ''the fifth variety'', is always satisfied even when there is strong scale-dependence and high levels of statistical anisotropy as long as statistical homogeneity holds: thus, an observed violation of this specific variety would prevent the comparison between theory and observation, shaking this way the foundations of cosmology as a science. In the second part, we concern about the existence of non-trivial degrees of freedom, concretely vector fields for which the levels of non-gaussianity have been calculated for very few models; among them, and by making use of the ?N formalism at tree level, we study a class of models that includes the vector curvaton scenario, vector inflation, and the hybrid inflation with coupled vector and scalar ''waterfall field'' where ? is generated at the end of inflation, finding that the fourth variety of the SY consistency relation is indeed strongly violated for some specific wavevector configurations while the fifth variety continues to be well satisfied. Finally, as a byproduct of our investigation, we draw attention to a quite recently demonstrated variety of the SY consistency relation: ?{sup iso}{sub NL}?((6/5)f{sup iso}{sub NL}){sup 2}, in scenarios where scalar and vector fields contribute to the generation of the primordial curvature perturbation; this variety of the SY consistency relation is satisfied although the isotropic pieces of the non-gaussianity parameters receive contributions from the vector fields. We discuss further implications for observational cosmology.

  2. Neutrinoless double {beta}-decay nuclear matrix elements within the SRQRPA with self-consistent short range correlations

    SciTech Connect (OSTI)

    Benes, Petr [IEAP, Czech Technical University (Czech Republic); Simkovic, Fedor [Department of Nuclear Physics and Biophysics, Comenius University, Mlynska dolina, SK-84248 Bratislava (Slovakia); Bogolyubov Laboratory of Theoretical Physics, JINR, Dubna (Russian Federation)

    2009-11-09

    The nuclear matrix elements M{sup 0v} of the neutrinoless double beta decay (0v{beta}{beta}-decay) are systematically evaluated using the self-consistent renormalized quasiparticle random phase approximation (SRQRPA). The residual interaction and the two-nucleon short-range correlations are derived from the charge-dependent Bonn (CD-Bonn) potential. The importance of further progress in the calculation of the 0v{beta}{beta}-decay nuclear matrix elements is stressed.

  3. Sulfur dioxide capture in the combustion of mixtures of lime, refuse-derived fuel, and coal

    SciTech Connect (OSTI)

    Churney, K.L.; Buckley, T.J. . Center for Chemical Technology)

    1990-06-01

    Chlorine and sulfur mass balance studies have been carried out in the combustion of mixtures of lime, refuse-derived fuel, and coal in the NIST multikilogram capacity batch combustor. The catalytic effect of manganese dioxide on the trapping of sulfur dioxide by lime was examined. Under our conditions, only 4% of the chlorine was trapped in the ash and no effect of manganese dioxide was observed. Between 42 and 14% of the total sulfur was trapped in the ash, depending upon the lime concentration. The effect of manganese dioxide on sulfur capture was not detectable. The temperature of the ash was estimated to be near 1200{degrees}C, which was in agreement with that calculated from sulfur dioxide capture thermodynamics. 10 refs., 12 figs., 10 tabs.

  4. Organic aerogels from the sol-gel polymerization of phenolic-furfural mixtures

    DOE Patents [OSTI]

    Pekala, Richard W. (Pleasant Hill, CA)

    1995-01-01

    The sol-gel polymerization of a phenolic-furfural mixture in dilute solution leads to a highly cross-linked network that can be supercritically dried to form a high surface area foam. These porous materials have cell/pore sizes.ltoreq.1000.ANG., and although they are dark brown in color, they can be classified as a new type of aerogel. The phenolic-furfural aerogel can be pyrolyzed in an inert atmosphere at 1050.degree. C. to produce carbon aerogels. This new aerogel may be used for thermal insulation, chromatographic packing, water filtration, ion-exchange, and carbon electrodes for energy storage devices, such as batteries and double-layer capacitors.

  5. Organic carbon aerogels from the sol-gel polymerization of phenolic-furfural mixtures

    DOE Patents [OSTI]

    Pekala, R.W.

    1998-04-28

    The sol-gel polymerization of a phenolic-furfural mixture in dilute solution leads to a highly cross-linked network that can be supercritically dried to form a high surface area foam. These porous materials have cell/pore sizes {<=}1000 {angstrom}, and although they are dark brown in color, they can be classified as a new type of aerogel. The phenolic-furfural aerogel can be pyrolyzed in an inert atmosphere at 1050 C to produce carbon aerogels. This new aerogel may be used for thermal insulation, chromatographic packing, water filtration, ion-exchange, and carbon electrodes for energy storage devices, such as batteries and double-layer capacitors. 8 figs.

  6. Organic aerogels from the sol-gel polymerization of phenolic-furfural mixtures

    DOE Patents [OSTI]

    Pekala, R.W.

    1995-12-19

    The sol-gel polymerization of a phenolic-furfural mixture in dilute solution leads to a highly cross-linked network that can be supercritically dried to form a high surface area foam. These porous materials have cell/pore sizes{<=}1000{angstrom}, and although they are dark brown in color, they can be classified as a new type of aerogel. The phenolic-furfural aerogel can be pyrolyzed in an inert atmosphere at 1050 C to produce carbon aerogels. This new aerogel may be used for thermal insulation, chromatographic packing, water filtration, ion-exchange, and carbon electrodes for energy storage devices, such as batteries and double-layer capacitors. 8 figs.

  7. Organic carbon aerogels from the sol-gel polymerization of phenolic-furfural mixtures

    DOE Patents [OSTI]

    Pekala, Richard W. (Pleasant Hill, CA)

    1998-04-28

    The sol-gel polymerization of a phenolic-furfural mixture in dilute solution leads to a highly cross-linked network that can be supercritically dried to form a high surface area foam. These porous materials have cell/pore sizes .ltoreq.1000 .ANG., and although they are dark brown in color, they can be classified as a new type of aerogel. The phenolic-furfural aerogel can be pyrolyzed in an inert atmosphere at 1050.degree. C. to produce carbon aerogels. This new aerogel may be used for thermal insulation, chromatographic packing, water filtration, ion-exchange, and carbon electrodes for energy storage devices, such as batteries and double-layer capacitors.

  8. Organic aerogels from the sol-gel polymerization of phenolic-furfural mixtures

    DOE Patents [OSTI]

    Pekala, Richard W. (Pleasant Hill, CA)

    1996-01-01

    The sol-gel polymerization of a phenolic-furfural mixture in dilute solution leads to a highly cross-linked network that can be supercritically dried to form a high surface area foam. These porous materials have cell/pore sizes .ltoreq.1000.ANG., and although they are dark brown in color, they can be classified as a new type of aerogel. The phenolic-furfural aerogel can be pyrolyzed in an inert atmosphere at 1050.degree. C. to produce carbon aerogels. This new aerogel may be used for thermal insulation, chromatographic packing, water filtration, ion-exchange, and carbon electrodes for energy storage devices, such as batteries and double-layer capacitors.

  9. Measurement of solubility, viscosity, and density of R-410A refrigerant/lubricant mixtures

    SciTech Connect (OSTI)

    Cavestri, R.C.; Schafer, W.R.

    2000-07-01

    Measurements of the refrigerant vapor/liquid lubricant equilibrium viscosity reduction of four polyolester lubricants, viscosity grades 32 and 68 ISO VG, with the refrigerant R-410A were taken between {minus}13 F and 257 F and up to 700 psia. A high and low miscibility grade polyolester was analyzed for each viscosity. The viscosity, density, and composition of the solubilized gas mixture in solution with the lubricant was obtained with constant gas vapor composition in the viscometer head space. This refrigerant has a very small temperature glide but is considered a zeotropic blend nonetheless. The fractionation data presented were obtained from individual isothermal measurements. The isotherm for each temperature detailed the composition of the equilibrium gas fractionation of R-32 and R-125 in the lubricant, mixed vapor pressure, concentration of the total mixed blend (percent by weight) in the lubricant, and viscosity in centipoise (cP) and centistokes (cSt).

  10. Stimulated Raman scattering of laser dye mixtures dissolved in multiple scattering media

    SciTech Connect (OSTI)

    Yashchuk, V P; Komyshan, A O; Tikhonov, E A; Olkhovyk, L A

    2014-10-31

    Stimulated Raman scattering (SRS) of a mixture of rhodamine 6G and pyrromethene 605 laser dyes in vesicular films is studied. It is shown that a peculiar interaction of dyes occurs under conditions of multiple scattering of light from vesicles. This interaction manifests itself as SRS excitation of one of the dyes by random lasing of the other dye, provided that the random lasing spectrum overlaps the Stokes lines of the first dye. In addition, there is energy transfer between molecules of these dyes if their luminescence and absorption spectra overlap. The results obtained confirm that the mechanism of SRS from laser dyes in multiple scattering media is similar to that in coherent-active Raman spectroscopy. These results extend the possibility of determining the vibrational spectrum of dye molecules from their secondary radiation in these media. (nonlinear optical phenomena)

  11. Methodology for Predicting Flammable Gas Mixtures in Double Contained Receiver Tanks [SEC 1 THRU SEC 3

    SciTech Connect (OSTI)

    HEDENGREN, D.C.

    2000-01-31

    This methodology document provides an estimate of the maximum concentrations of flammable gases (ammonia, hydrogen, and methane) which could exist in the vapor space of a double-contained receiver tank (DCRT) from the simultaneous saltwell pumping of one or more single-shell tanks (SSTs). This document expands Calculation Note 118 (Hedengren et a1 1997) and removes some of the conservatism from it, especially in vapor phase ammonia predictions. The methodologies of Calculation Note 118 (Hedengren et a1 1997) are essentially identical for predicting flammable gas mixtures in DCRTs from saltwell pumping for low DCRT ventilation rates, 1e, < 1 cfm. The hydrogen generation model has also been updated in the methodology of this document.

  12. Metastable alloy materials produced by solid state reaction of compacted, mechanically deformed mixtures

    DOE Patents [OSTI]

    Atzmon, M.; Johnson, W.L.; Verhoeven, J.D.

    1987-02-03

    Bulk metastable, amorphous or fine crystalline alloy materials are produced by reacting cold-worked, mechanically deformed filamentary precursors such as metal powder mixtures or intercalated metal foils. Cold-working consolidates the metals, increases the interfacial area, lowers the free energy for reaction, and reduces at least one characteristic dimension of the metals. For example, the grains of powder or the sheets of foil are clad in a container to form a disc. The disc is cold-rolled between the nip of rollers to form a flattened disc. The grains are further elongated by further rolling to form a very thin sheet of a lamellar filamentary structure containing filaments having a thickness of less than 0.01 microns. Thus, diffusion distance and time for reaction are substantially reduced when the flattened foil is thermally treated in oven to form a composite sheet containing metastable material dispersed in unreacted polycrystalline material. 4 figs.

  13. Universal nucleic acids sample preparation method for cells, spores and their mixture

    DOE Patents [OSTI]

    Bavykin, Sergei

    2011-01-18

    The present invention relates to a method for extracting nucleic acids from biological samples. More specifically the invention relates to a universal method for extracting nucleic acids from unidentified biological samples. An advantage of the presently invented method is its ability to effectively and efficiently extract nucleic acids from a variety of different cell types including but not limited to prokaryotic or eukaryotic cells and/or recalcitrant organisms (i.e. spores). Unlike prior art methods which are focused on extracting nucleic acids from vegetative cell or spores, the present invention effectively extracts nucleic acids from spores, multiple cell types or mixtures thereof using a single method. Important that the invented method has demonstrated an ability to extract nucleic acids from spores and vegetative bacterial cells with similar levels effectiveness. The invented method employs a multi-step protocol which erodes the cell structure of the biological sample, isolates, labels, fragments nucleic acids and purifies labeled samples from the excess of dye.

  14. Adsorption process to recover hydrogen from feed gas mixtures having low hydrogen concentration

    DOE Patents [OSTI]

    Golden, Timothy Christopher; Weist, Jr., Edward Landis; Hufton, Jeffrey Raymond; Novosat, Paul Anthony

    2010-04-13

    A process for selectively separating hydrogen from at least one more strongly adsorbable component in a plurality of adsorption beds to produce a hydrogen-rich product gas from a low hydrogen concentration feed with a high recovery rate. Each of the plurality of adsorption beds subjected to a repetitive cycle. The process comprises an adsorption step for producing the hydrogen-rich product from a feed gas mixture comprising 5% to 50% hydrogen, at least two pressure equalization by void space gas withdrawal steps, a provide purge step resulting in a first pressure decrease, a blowdown step resulting in a second pressure decrease, a purge step, at least two pressure equalization by void space gas introduction steps, and a repressurization step. The second pressure decrease is at least 2 times greater than the first pressure decrease.

  15. Characterization of the homogeneous tissue mixture approximation in breast imaging dosimetry

    SciTech Connect (OSTI)

    Sechopoulos, Ioannis; Bliznakova, Kristina; Qin Xulei; Fei Baowei; Feng, Steve Si Jia

    2012-08-15

    Purpose: To compare the estimate of normalized glandular dose in mammography and breast CT imaging obtained using the actual glandular tissue distribution in the breast to that obtained using the homogeneous tissue mixture approximation. Methods: Twenty volumetric images of patient breasts were acquired with a dedicated breast CT prototype system and the voxels in the breast CT images were automatically classified into skin, adipose, and glandular tissue. The breasts in the classified images underwent simulated mechanical compression to mimic the conditions present during mammographic acquisition. The compressed thickness for each breast was set to that achieved during each patient's last screening cranio-caudal (CC) acquisition. The volumetric glandular density of each breast was computed using both the compressed and uncompressed classified images, and additional images were created in which all voxels representing adipose and glandular tissue were replaced by a homogeneous mixture of these two tissues in a proportion corresponding to each breast's volumetric glandular density. All four breast images (compressed and uncompressed; heterogeneous and homogeneous tissue) were input into Monte Carlo simulations to estimate the normalized glandular dose during mammography (compressed breasts) and dedicated breast CT (uncompressed breasts). For the mammography simulations the x-ray spectra used was that used during each patient's last screening CC acquisition. For the breast CT simulations, two x-ray spectra were used, corresponding to the x-ray spectra with the lowest and highest energies currently being used in dedicated breast CT prototype systems under clinical investigation. The resulting normalized glandular dose for the heterogeneous and homogeneous versions of each breast for each modality was compared. Results: For mammography, the normalized glandular dose based on the homogeneous tissue approximation was, on average, 27% higher than that estimated using the true heterogeneous glandular tissue distribution (Wilcoxon Signed Rank Test p= 0.00046). For dedicated breast CT, the overestimation of normalized glandular dose was, on average, 8% (49 kVp spectrum, p= 0.00045) and 4% (80 kVp spectrum, p= 0.000089). Only two cases in mammography and two cases in dedicated breast CT with a tube voltage of 49 kVp resulted in lower dose estimates for the homogeneous tissue approximation compared to the heterogeneous tissue distribution. Conclusions: The normalized glandular dose based on the homogeneous tissue mixture approximation results in a significant overestimation of dose to the imaged breast. This overestimation impacts the use of dose estimates in absolute terms, such as for risk estimates, and may impact some comparative studies, such as when modalities or techniques with different x-ray energies are used. The error introduced by the homogeneous tissue mixture approximation in higher energy x-ray modalities, such as dedicated breast CT, although statistically significant, may not be of clinical concern. Further work is required to better characterize this overestimation and potentially develop new metrics or correction factors to better estimate the true glandular dose to breasts undergoing imaging with ionizing radiation.

  16. A Hypothetical Burning-Velocity Formula for Very Lean Hydrogen-Air Mixtures

    SciTech Connect (OSTI)

    Williams, Forman; Williams, Forman A; Grcar, Joseph F

    2008-06-30

    Very lean hydrogen-air mixtures experience strong diffusive-thermal types of cellular instabilities that tend to increase the laminar burning velocity above the value that applies to steady, planar laminar flames that are homogeneous in transverse directions. Flame balls constitute an extreme limit of evolution of cellular flames. To account qualitatively for the ultimate effect of diffusive-thermal instability, a model is proposed in which the flame is a steadily propagating, planar, hexagonal, close-packed array of flame balls, each burning as if it were an isolated, stationary, ideal flame ball in an infinite, quiescent atmosphere. An expression for the laminar burning velocity is derived from this model, which theoretically may provide an upper limit for the experimental burning velocity.

  17. Mixtures of ions and amphiphilic molecules in slit-like pores: A density functional approach

    SciTech Connect (OSTI)

    Pizio, O.; R?ysko, W. Soko?owski, S.; Soko?owska, Z.

    2015-04-28

    We investigate microscopic structure and thermodynamic properties of a mixture that contains amphiphilic molecules and charged hard spheres confined in slit-like pores with uncharged hard walls. The model and the density functional approach are the same as described in details in our previous work [Pizio et al., J. Chem. Phys. 140, 174706 (2014)]. Our principal focus is in exploring the effects brought by the presence of ions on the structure of confined amphiphilic particles. We have found that for some cases of anisotropic interactions, the change of the structure of confined fluids occurs via the first-order transitions. Moreover, if anions and cations are attracted by different hemispheres of amphiphiles, a charge at the walls appears at the zero value of the wall electrostatic potential. For a given thermodynamic state, this charge is an oscillating function of the pore width.

  18. Organic aerogels from the sol-gel polymerization of phenolic-furfural mixtures

    DOE Patents [OSTI]

    Pekala, R.W.

    1996-09-17

    The sol-gel polymerization of a phenolic-furfural mixture in dilute solution leads to a highly cross-linked network that can be supercritically dried to form a high surface area foam. These porous materials have cell/pore sizes {<=}1,000{angstrom}, and although they are dark brown in color, they can be classified as a new type of aerogel. The phenolic-furfural aerogel can be pyrolyzed in an inert atmosphere at 1,050 C to produce carbon aerogels. This new aerogel may be used for thermal insulation, chromatographic packing, water filtration, ion-exchange, and carbon electrodes for energy storage devices, such as batteries and double-layer capacitors. 8 figs.

  19. Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures

    SciTech Connect (OSTI)

    Procacci, Piero

    2015-04-21

    In this paper, we present an improved method for obtaining unbiased estimates of the free energy difference between two thermodynamic states using the work distribution measured in nonequilibrium driven experiments connecting these states. The method is based on the assumption that any observed work distribution is given by a mixture of Gaussian distributions, whose normal components are identical in either direction of the nonequilibrium process, with weights regulated by the Crooks theorem. Using the prototypical example for the driven unfolding/folding of deca-alanine, we show that the predicted behavior of the forward and reverse work distributions, assuming a combination of only two Gaussian components with Crooks derived weights, explains surprisingly well the striking asymmetry in the observed distributions at fast pulling speeds. The proposed methodology opens the way for a perfectly parallel implementation of Jarzynski-based free energy calculations in complex systems.

  20. Performance of winter rape (Brassica napus) based fuel mixtures in diesel engines

    SciTech Connect (OSTI)

    Wagner, G.L.; Peterson, C.L.

    1982-01-01

    Winter rape is well adapted to the Palouse region of Northern Idaho and Eastern Washington. Nearly all of the current US production is grown in this region. Yields of 2200 to 2700 kg/ha with 45 percent oil content are common. Even though present production only 2000 to 2500 ha per year, the long history of production and good yields of oil make winter rape the best potential fuel vegetable oil crop for the region. Winter rape oil is more viscous than sunflower oil (50 cSt at 40/sup 0/C for winter rape and 35 cSt at 40/sup 0/C for sunflower oil) and about 17 times more viscous than diesel. The viscosity of the pure oil has been found too high for operation in typical diesel injector systems. Mixtures and/or additives are essential if the oil is to be a satisfactory fuel. Conversely, the fatty acid composition of witer rape oils is such that it is potentially a more favorable fuel because of reduced rates of oxidation and thermal polymerization. This paper will report on results of short and long term engine tests using winter rape, diesel, and commercial additives as the components. Selection of mixtures for long term screening tests was based on laboratory studies which included high temperature oxidation studies and temperature-viscosity data. Fuel temperature has been monitored at the outlet of the injector nozzle on operating engines so that viscosity comparisons at the actual injector temperature can be made. 1 figure, 3 tables.

  1. On stability of self-sustained volume discharge in working mixtures of non-chain electrochemical HF laser

    SciTech Connect (OSTI)

    Belevtsev, A A; Kazantsev, S Yu; Konov, I G; Lebedev, A A; Podlesnykh, S V; Firsov, K N

    2011-08-31

    Burning voltage of a self-sustained volume discharge (SSVD) is studied as a function of the specific energy deposition in SF{sub 5} with C{sub 2}-H{sub 6} and H{sub 2} mixtures, which are working media of a non-chain electrochemical HF laser. It is established that the voltage rises linearly with increasing the specific energy deposition, the relative voltage rise in the SF{sub 6}-C{sub 2}H{sub 6} mixtures being noticeably higher than in pure SF{sub 6} and SF{sub 6}-H{sub 2} mixtures. An assumption is suggested and substantiated on determining the role of molecule dissociation by the electron impact leading to the observed voltage rise. From experimental data we have found approximate energy expenditures of producing dissociation fragments including atomic fluorine in a discharge in pure SF{sub 6}: E-tilde {sub d}(F)= 5{+-}1 eV. The values of E{sub d} well agree with literature data obtained by other experimental methods. A conclusion is drawn that the dissociation process is the main mechanism limiting the current density, which implies SSVD realisation without preliminary gas ionisation in working mixtures of a non-chain HF laser and determines a higher stability of the volume discharge in mixtures of SF{sub 6} with hydrocarbons (deuterocarbons) as compared to mixtures with hydrogen (deuterium). A method is suggested and substantiated for numerical estimation of the limitation effect of the current density and its influence on the SSVD stability. (control of radiation parameters)

  2. Coal fly ash and phospho-gypsum mixture as an amendment to improve rice paddy soil fertility

    SciTech Connect (OSTI)

    Lee, Y.B.; Ha, H.S.; Lee, C.H.; Kim, P.J.

    2008-04-15

    Rice is a plant that requires high levels of silica (Si). As a silicate NOD source to rice, coal fly ash (hereafter, fly ash), which has an alkaline pH and high available silicate and boron (B) contents, was mixed with phosphor-gypsum (hereafter, gypsum, 50%, wt wt{sup -1}), a by-product from the production of phosphate fertilizer, to improve the fly ash limitation. Field experiments were carried out to evaluate the effect of the mixture on soil properties and rice (Oryza sativa) productivity in silt loam (SiL) and loamy sand (LS) soils to which 0 (FG 0), 20 (FG 20), 40 (FG 40), and 60 (FG 60) Mg ha{sup -1} were added. The mixture increased the amount of available silicate and exchangeable calcium (Ca) contents in the soils and the uptake of silicate by rice plant. The mixture did not result in accumulation of heavy metals in soil and an excessive uptake of heavy metals by the rice grain. The available boron content in soil increased with the mixture application levels up to 1.42 mg kg{sup -1} following the application of 60 Mg ha{sup -1} but did not show toxicity. The mixture increased significantly rice yield and showed the highest yields following the addition of 30-40 Mg ha{sup -1} in two soils. It is concluded that the fly ash and gypsum mixture could be a good source of inorganic soil amendments to restore the soil nutrient balance in rice paddy soil.

  3. Americium/europium separation by synergistic extraction mixtures of bis-tetrazolyl pyridines with chlorinated cobalt dicarbollide

    SciTech Connect (OSTI)

    Smirnov, I.V.; Babain, V.A.; Chirkov, A.V.

    2008-07-01

    Americium and europium extraction by synergistic mixtures of 2,6-bis(1-aryl-1 H-tetrazol-5-yl)pyridines (ATP) with chlorinated cobalt dicarbollide (CCD) in polar diluents from acidic media was studied. The effect of diluent, composition of aqueous phase, and substituent nature in the aryl ring of ATPs on the extraction efficiency and selectivity of americium and europium separation was investigated. The Am-Eu separation factor was close to 100 at the optimal ratio of ATPs:CCD {approx}1:1 in the synergistic mixture. High resistance of 2,6-bis-aryl-tetrazolyl pyridines to the action of acids and radiolysis was demonstrated. (authors)

  4. Electrochemical cell apparatus having axially distributed entry of a fuel-spent fuel mixture transverse to the cell lengths

    DOE Patents [OSTI]

    Reichner, P.; Dollard, W.J.

    1991-01-08

    An electrochemical apparatus is made having a generator section containing axially elongated electrochemical cells, a fresh gaseous feed fuel inlet, a gaseous feed oxidant inlet, and at least one gaseous spent fuel exit channel, where the spent fuel exit channel passes from the generator chamber to combine with the fresh feed fuel inlet at a mixing apparatus, reformable fuel mixture channel passes through the length of the generator chamber and connects with the mixing apparatus, that channel containing entry ports within the generator chamber, where the axis of the ports is transverse to the fuel electrode surfaces, where a catalytic reforming material is distributed near the reformable fuel mixture entry ports. 2 figures.

  5. Degradation of polychlorinated biphenyl mixtures in soil using phanerochaete chrysosporium in nutrient rich, non-ligninolytic conditions

    DOE Patents [OSTI]

    Yadav, Jagjit S.; Reddy, Chilekampalli A.; Quensen, John F.; Tiedje, James M.

    2000-01-01

    Substantial degradation of polychlorinated biphenyl (PCB) mixtures is carried out using the white rot fungus Phanerochaete chrysosporium, under nutrient, carbon and nitrogen source rich, non-ligninolytic conditions. The PCBs with various numbers of ortho, meta, and para chlorines were extensively degraded, indicating relative nonspecificity for the position of chlorine substitutions on the biphenyl ring. Maximal degradation of PCBs in a mixture was observed in malt extract medium (18.4% on a molar basis), in which most of the individual PCBs were degraded.

  6. Use Of Superacids To Digest Chrysotile And Amosite Asbestos In Simple Mixtures Or Matrices Found In Building Materials Compositions

    DOE Patents [OSTI]

    Sugama, Toshifumi (Wading River, NY); Petrakis, Leon (Port Jefferson, NY); Webster, Ronald P. (Shoreham, NY)

    1999-12-21

    A composition for converting asbestos-containing material to environmentally benign components is provided. The composition comprises a flouro acid decomposing agent which can be applied to either amosite-containing thermal insulation or chrysotile-containing fire-proof material or to any asbestos-containing material which includes of chrysotile and amosite asbestos. The fluoro acid decomposing agent includes FP(O)(OH).sub.2, hexafluorophosphoric acid, a mixture of hydrofluoric and phosphoric acid and a mixture of hexafluorophosphoric acid and phosphoric acid. A method for converting asbestos-containing material to environmentally benign components is also provided

  7. Self-Consistant Numerical Modeling of E-Cloud Driven Instability of a Bunch Train in the CERN SPS

    SciTech Connect (OSTI)

    Vay, J-L.; Furman, M.A.; Secondo, R.; Venturini, M.; Fox, J.D.; Rivetta, C.H,

    2010-09-01

    The simulation package WARP-POSINST was recently upgraded for handling multiple bunches and modeling concurrently the electron cloud buildup and its effect on the beam, allowing for direct self-consistent simulation of bunch trains generating, and interacting with, electron clouds. We have used the WARP-POSINST package on massively parallel supercomputers to study the growth rate and frequency patterns in space-time of the electron cloud driven transverse instability for a proton bunch train in the CERN SPS accelerator. Results suggest that a positive feedback mechanism exists between the electron buildup and the e-cloud driven transverse instability, leading to a net increase in predicted electron density. Comparisons to selected experimental data are also given. Electron clouds have been shown to trigger fast growing instabilities on proton beams circulating in the SPS and other accelerators. So far, simulations of electron cloud buildup and their effects on beam dynamics have been performed separately. This is a consequence of the large computational cost of the combined calculation due to large space and time scale disparities between the two processes. We have presented the latest improvements of the simulation package WARP-POSINST for the simulation of self-consistent ecloud effects, including mesh refinement, and generation of electrons from gas ionization and impact at the pipe walls. We also presented simulations of two consecutive bunches interacting with electrons clouds in the SPS, which included generation of secondary electrons. The distribution of electrons in front of the first beam was initialized from a dump taken from a preceding buildup calculation using the POSINST code. In this paper, we present an extension of this work where one full batch of 72 bunches is simulated in the SPS, including the entire buildup calculation and the self-consistent interaction between the bunches and the electrons. Comparisons to experimental data are also given.

  8. Study of Ion Cooling and Ejection from Two Stage Linear Quadrupole Ion Trap consisted of RFQ ion guides

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

    Ion Cooling and Ejection from Two Stage Linear Quadrupole Ion Trap consisted of RFQ ion guides Kozlovskiy V.I., Filatov V. V., Shchepunov (UNIRIB, O.R.A.U. Oak Ridge, TN, USA) V. A., Brusov V. S., Pikhtelev A. R., Zelenov V. V. Introduction The primary objective of this work concerns linear quadrupole ion traps, which are commonly used to interface a continuous ion beam from an external source with a mass analyzer, requiring bunched or pulsed beams. We assume that the ions prepared for mass

  9. Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST

    SciTech Connect (OSTI)

    LLNL; Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.

    2012-04-09

    To predict the evolution of electron clouds and their effect on the beam, the high energy physics community has relied so far on the complementary use of 'buildup' and 'single/multi-bunch instability' reduced descriptions. The former describes the evolution of electron clouds at a given location in the ring, or 'station', under the influence of prescribed beams and external fields [1], while the latter (sometimes also referred as the 'quasi-static' approximation [2]) follows the interaction between the beams and the electron clouds around the accelerator with prescribed initial distributions of electrons, assumed to be concentrated at a number of discrete 'stations' around the ring. Examples of single bunch instability codes include HEADTAIL [3], QuickPIC [4, 5], and PEHTS [6]. By contrast, a fully self-consistent approach, in which both the electron cloud and beam distributions evolve simultaneously under their mutual influence without any restriction on their relative motion, is required for modeling the interaction of high-intensity beams with electron clouds for heavy-ion beam-driven fusion and warm-dense matter science. This community has relied on the use of Particle-In-Cell (PIC) methods through the development and use of the WARP-POSINST code suite [1, 7, 8]. The development of novel numerical techniques (including adaptive mesh refinement, and a new 'drift-Lorentz' particle mover for tracking charged particles in magnetic fields using large time steps) has enabled the first application of WARP-POSINST to the fully self-consistent modeling of beams and electron clouds in high energy accelerators [9], albeit for only a few betatron oscillations. It was recently observed [10] that there exists a preferred frame of reference which minimizes the number of computer operations needed to simulate the interaction of relativistic objects. This opens the possibility of reducing the cost of fully self-consistent simulations for the interaction of ultrarelativistic beams with electron cloud by orders of magnitude. The computational cost of the fully self-consistent mode is then predicted to be comparable to that of the quasi-static mode, assuming that several stations per betatron period are needed. During the workshop, there was some debate about the number of stations per betatron period that are needed when using the quasi-static mode. The argument was made that if there is less than one station per betatron period, then artificial resonances can be triggered and the resulting emittance growth provides an upper bound. The emittance growth thus obtained will fall either above or below the operational requirements of the machine. In the latter case, one can conclude that the electron effect that has been simulated is of no concern. However, if the emittance growth that was obtained is above the threshold, then the results become inconclusive, and simulations which resolve the betatron motion are then needed. In this case, according to [10], the fully self-consistent approach becomes an option. The aim of this paper is to investigate whether this option is indeed practical.

  10. Simulation of toluene decomposition in a pulse-periodic discharge operating in a mixture of molecular nitrogen and oxygen

    SciTech Connect (OSTI)

    Trushkin, A. N.; Kochetov, I. V.

    2012-05-15

    The kinetic model of toluene decomposition in nonequilibrium low-temperature plasma generated by a pulse-periodic discharge operating in a mixture of nitrogen and oxygen is developed. The results of numerical simulation of plasma-chemical conversion of toluene are presented; the main processes responsible for C{sub 6}H{sub 5}CH{sub 3} decomposition are identified; the contribution of each process to total removal of toluene is determined; and the intermediate and final products of C{sub 6}H{sub 5}CH{sub 3} decomposition are identified. It was shown that toluene in pure nitrogen is mostly decomposed in its reactions with metastable N{sub 2}(A{sub 3}{Sigma}{sub u}{sup +}) and N{sub 2}(a Prime {sup 1}{Sigma}{sub u}{sup -}) molecules. In the presence of oxygen, in the N{sub 2} : O{sub 2} gas mixture, the largest contribution to C{sub 6}H{sub 5}CH{sub 3} removal is made by the hydroxyl radical OH which is generated in this mixture exclusively due to plasma-chemical reactions between toluene and oxygen decomposition products. Numerical simulation showed the existence of an optimum oxygen concentration in the mixture, at which toluene removal is maximum at a fixed energy deposition.

  11. Process to prepare stable trifluorostyrene containing compounds grafted to base polymers using a solvent/water mixture

    DOE Patents [OSTI]

    Roelofs, Mark Gerrit; Yang, Zhen-Yu; Han, Amy Qi

    2010-06-15

    A fluorinated ion exchange polymer is prepared by grafting at least one grafting monomer derived from trifluorostyrene on to at least one base polymer in a organic solvent/water mixture. These ion exchange polymers are useful in preparing catalyst coated membranes and membrane electrode assemblies used in fuel cells.

  12. Effects of radiation and compression on propagating spherical flames of methane/air mixtures near the lean flammability limit

    SciTech Connect (OSTI)

    Chen, Zheng [State Key Laboratory for Turbulence and Complex Systems, Department of Mechanics and Aerospace Engineering, College of Engineering, Peking University, Beijing 100871 (China)

    2010-12-15

    Large discrepancies between the laminar flame speeds and Markstein lengths measured in experiments and those predicted by simulations for ultra-lean methane/air mixtures bring a great concern for kinetic mechanism validation. In order to quantitatively explain these discrepancies, a computational study is performed for propagating spherical flames of lean methane/air mixtures in different spherical chambers using different radiation models. The emphasis is focused on the effects of radiation and compression. It is found that the spherical flame propagation speed is greatly reduced by the coupling between thermal effect (change of flame temperature or unburned gas temperature) and flow effect (inward flow of burned gas) induced by radiation and/or compression. As a result, for methane/air mixtures near the lean flammability limit, the radiation and compression cause large amounts of under-prediction of the laminar flame speeds and Markstein lengths extracted from propagating spherical flames. Since radiation and compression both exist in the experiments on ultra-lean methane/air mixtures reported in the literature, the measured laminar flame speeds and Markstein lengths are much lower than results from simulation and thus cannot be used for kinetic mechanism validation. (author)

  13. Molecular Dynamics Simulations of Tri-n-butyl-phosphate/n-Dodecane Mixture: Thermophysical Properties and Molecular Structure

    SciTech Connect (OSTI)

    de Almeida, Valmor F; Cui, Shengting; Khomami, Bamin

    2014-01-01

    Molecular dynamics simulations of tri-n-butyl-phosphate (TBP)/n-dodecane mixture in the liquid phase have been carried out using two recently developed TBP force field models (J. Phys. Chem. B 2012, 116, 305) in combination with the all-atom optimized potentials for liquid simulations (OPLS-AA) force field model for n-dodecane. Specifically, the electric dipole moment of TBP, mass density of the mixture, and the excess volume of mixing were computed with TBP mole fraction ranging from 0 to 1. It is found that the aforementioned force field models accurately predict the mass density of the mixture in the entire mole fraction range. Commensurate with experimental measurements, the electric dipole moment of the TBP was found to slightly increase with the mole fraction of TBP in the mixture. Also, in accord with experimental data, the excess volume of mixing is positive in the entire mole fraction range, peaking at TBP mole fraction range 0.3 0.5. Finally, a close examination of the spatial pair correlation functions between TBP molecules, and between TBP and n-dodecane molecules, revealed formation of TBP dimers through self-association at close distance, a phenomenon with ample experimental evidence.

  14. Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

    SciTech Connect (OSTI)

    Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

    2015-08-06

    This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline.

  15. Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

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

    Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

    2015-08-06

    This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performingmore » microcanonical excited state molecular dynamics with p-nitroaniline.« less

  16. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    SciTech Connect (OSTI)

    Orlando, Roberto Erba, Alessandro; Dovesi, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  17. Probing neutrino physics with a self-consistent treatment of the weak decoupling, nucleosynthesis, and photon decoupling epochs

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

    Grohs, E.; Fuller, George M.; Kishimoto, Chad T.; Paris, Mark W.

    2015-05-11

    In this study, we show that a self-consistent and coupled treatment of the weak decoupling, big bang nucleosynthesis, and photon decoupling epochs can be used to provide new insights and constraints on neutrino sector physics from high-precision measurements of light element abundances and Cosmic Microwave Background observables. Implications of beyond-standard-model physics in cosmology, especially within the neutrino sector, are assessed by comparing predictions against five observables: the baryon energy density, helium abundance, deuterium abundance, effective number of neutrinos, and sum of the light neutrino mass eigenstates. We give examples for constraints on dark radiation, neutrino rest mass, lepton numbers, andmore » scenarios for light and heavy sterile neutrinos.« less

  18. Probing neutrino physics with a self-consistent treatment of the weak decoupling, nucleosynthesis, and photon decoupling epochs

    SciTech Connect (OSTI)

    Grohs, E.; Fuller, George M.; Kishimoto, Chad T.; Paris, Mark W.

    2015-05-11

    In this study, we show that a self-consistent and coupled treatment of the weak decoupling, big bang nucleosynthesis, and photon decoupling epochs can be used to provide new insights and constraints on neutrino sector physics from high-precision measurements of light element abundances and Cosmic Microwave Background observables. Implications of beyond-standard-model physics in cosmology, especially within the neutrino sector, are assessed by comparing predictions against five observables: the baryon energy density, helium abundance, deuterium abundance, effective number of neutrinos, and sum of the light neutrino mass eigenstates. We give examples for constraints on dark radiation, neutrino rest mass, lepton numbers, and scenarios for light and heavy sterile neutrinos.

  19. Three-Nucleon Low-Energy Constants From The Consistency Of Interactions And Currents In Chiral Effective Field Theory

    SciTech Connect (OSTI)

    Gazit, D; Quaglioni, S; Navratil, P

    2008-12-18

    The chiral low-energy constants cD and cE are constrained by means of accurate ab initio calculations of the A = 3 binding energies and, for the first time, of the triton {beta} decay. We demonstrate that these low-energy observables allow a robust determination of the two undetermined constants. The consistency of the interactions and currents in chiral effective field theory is key to this remarkable result. The two- plus three-nucleon interactions from chiral effective field theory defined by properties of the A = 2 system and the present determination of c{sub D} and c{sub E} are successful in predicting properties of the A = 3, and 4 systems.

  20. Advanced Systems for Preprocessing and Characterizing Coal-Biomass Mixtures as Next-Generation Fuels and Feedstocks

    SciTech Connect (OSTI)

    Karmis, Michael; Luttrell, Gerald; Ripepi, Nino; Bratton, Robert; Dohm, Erich

    2014-06-30

    The research activities presented in this report are intended to address the most critical technical challenges pertaining to coal-biomass briquette feedstocks. Several detailed investigations were conducted using a variety of coal and biomass feedstocks on the topics of (1) coal-biomass briquette production and characterization, (2) gasification of coal-biomass mixtures and briquettes, (3) combustion of coal-biomass mixtures and briquettes, and (4) conceptual engineering design and economic feasibility of briquette production. The briquette production studies indicate that strong and durable co-firing feedstocks can be produced by co-briquetting coal and biomass resources commonly available in the United States. It is demonstrated that binderless coal-biomass briquettes produced at optimized conditions exhibit very high strength and durability, which indicates that such briquettes would remain competent in the presence of forces encountered in handling, storage and transportation. The gasification studies conducted demonstrate that coal-biomass mixtures and briquettes are exceptional gasification feedstocks, particularly with regard to the synergistic effects realized during devolatilization of the blended materials. The mixture combustion studies indicate that coal-biomass mixtures are exceptional combustion feedstocks, while the briquette combustion study indicates that the use of blended briquettes reduces NO{sub x}, CO{sub 2}, and CO emissions, and requires the least amount of changes in the operating conditions of an existing coal-fired power plant. Similar results were obtained for the physical durability of the pilot-scale briquettes compared to the bench-scale tests. Finally, the conceptual engineering and feasibility analysis study for a commercial-scale briquetting production facility provides preliminary flowsheet and cost simulations to evaluate the various feedstocks, equipment selection and operating parameters.

  1. The production of carbon nanofibers and thin films on palladium catalysts from ethylene oxygen mixtures

    SciTech Connect (OSTI)

    Phillips, Jonathan; Doorn, Stephen; Atwater, Mark; Leseman, Zayd; Luhrs, Claudia C; Diez, Yolanda F; Diaz, Angel M

    2009-01-01

    The characteristics of carbonaceous materials deposited in fuel rich ethylene-oxygen mixtures on three types of palladium: foil, sputtered film, and nanopowder, are reported. It was found that the form of palladium has a dramatic influence on the morphology of the deposited carbon. In particular, on sputtered film and powder, tight 'weaves' of sub-micron filaments formed quickly. In contrast, on foils under identical conditions, the dominant morphology is carbon thin films with basal planes oriented parallel to the substrate surface. Temperature, gas flow rate, reactant flow ratio (C2H4:02), and residence time (position) were found to influence both growth rate and type for all three forms of Pd. X-ray diffraction, high-resolution transmission electron microscopy, temperature-programmed oxidation, and Raman spectroscopy were used to assess the crystallinity of the as-deposited carbon, and it was determined that transmission electron microscopy and x-ray diffraction were the most reliable methods for determining crystallinity. The dependence of growth on reactor position, and the fact that no growth was observed in the absence of oxygen support the postulate that the carbon deposition proceeds by combustion generated radical species.

  2. Radiolysis and Ageing of C2-BTP in Cinnamaldehyde/Hexanol Mixtures

    SciTech Connect (OSTI)

    Fermvik, Anna; Ekberg, Christian; Retegan, Teodora; Skarnemark, Gunnar

    2007-07-01

    The separation of actinides from lanthanides is an important step in the alternative methods for nuclear waste treatment currently under development. Polycyclic molecules containing nitrogen are synthesised and used for solvent extraction. A potential problem in the separation process is the degradation of the molecule due to irradiation or ageing. An addition of nitrobenzene has proved to have an inhibitory effect on degradation when added to a system containing C2-BTP in hexanol before irradiation. In this study, 2,6-di(5,6-diethyl-1,2,4-triazine-3-yl)pyridine (C2-BTP) was dissolved in different mixtures of cinnamaldehyde and hexanol and the effects on extraction after ageing and irradiation were investigated. Similar to nitrobenzene, cinnamaldehyde contains an aromatic ring which generally has a relatively high resistance towards radiolysis. Both C2-BTP in cinnamaldehyde and C2-BTP in hexanol seem to degrade with time. The system with C2-BTP in pure hexanol is relatively stable up to 17 days but then starts slowly to degrade. The solution with pure cinnamaldehyde as diluent started to degrade after only {approx}20 hours. The opposite is true for degradation caused by radiolysis; hexanol systems are more sensitive to radiolysis than cinnamaldehyde systems. Most of the radiolytic degradation took place during the first days of irradiation, up to a dose of 4 kGy. (authors)

  3. Challenges in Determining the Isotopic Mixture for the Fukushima Daiichi Nuclear Power Plant

    SciTech Connect (OSTI)

    Shanks, Arthur; Fournier, Sean; Shanks, Sonoya

    2012-05-01

    As part of the United States response to the Fukushima Daiichi Nuclear Power Plant emergency, the National Nuclear Security Administration (NNSA) Consequence Management (CM) Teams were activated with elements deploying to Japan. The NNSA CM teams faced the urgent need for information regarding the potential radiological doses that citizens of might experience. This paper discusses the challenges and lessons learned associated with the analysis of field collected samples and gamma spectra in an attempt to determine the isotopic mixture present on the ground around the Plant. There were several interesting and surprising lessons to be learned from the sample analysis portion of the response. The paper discusses several elements of the response that were unique to the event occurring in Japan, as well as several elements that would have occurred in a U.S. nuclear reactor event. Sections of this paper address details of the specific analytical challenges faced during the efforts to analyze samples and try to understand the overall release source term.

  4. Nuclear Criticality Control and Safety of Plutonium-Uranium Fuel Mixtures Outside Reactors

    SciTech Connect (OSTI)

    Biswas, D; Mennerdahl, D

    2008-06-23

    The ANSI/ANS 8.12 standard was first approved in July 1978. At that time, this edition was applicable to operations with plutonium-uranium oxide (MOX) fuel mixtures outside reactors and was limited to subcritical limits for homogeneous systems. The next major revision, ANSI/ANS-8.12-1987, included the addition of subcritical limits for heterogeneous systems. The standard was subsequently reaffirmed in February 1993. During late 1990s, substantial work was done by the ANS 8.12 Standard Working Group to re-examine the technical data presented in the standard using the latest codes and cross section sets. Calculations performed showed good agreement with the values published in the standard. This effort resulted in the reaffirmation of the standard in March 2002. The standard is currently in a maintenance mode. After 2002, activities included discussions to determine the future direction of the standard and to follow the MOX standard development by the International Standard Organization (ISO). In 2007, the Working Group decided to revise the standard to extend the areas of applicability by providing a wider range of subcritical data. The intent is to cover a wider domain of MOX fuel fabrication and operations. It was also decided to follow the ISO MOX standard specifications (related to MOX density and isotopics) and develop a new set of subcritical limits for homogeneous systems. This has resulted in the submittal (and subsequent approval) of the project initiation notification system form (PINS) in 2007.

  5. Metastable alloy materials produced by solid state reaction of compacted, mechanically deformed mixtures

    DOE Patents [OSTI]

    Atzmon, Michael (Herzlia, IL); Johnson, William L. (Pasadena, CA); Verhoeven, John D. (Ames, IA)

    1987-01-01

    Bulk metastable, amorphous or fine crystalline alloy materials are produced by reacting cold-worked, mechanically deformed filamentary precursors such as metal powder mixtures or intercalated metal foils. Cold-working consolidates the metals, increases the interfacial area, lowers the free energy for reaction, and reduces at least one characteristic dimension of the metals. For example, the grains (13) of powder or the sheets of foil are clad in a container (14) to form a disc (10). The disc (10) is cold-rolled between the nip (16) of rollers (18,20) to form a flattened disc (22). The grains (13) are further elongated by further rolling to form a very thin sheet (26) of a lamellar filamentary structure (FIG. 4) containing filaments having a thickness of less than 0.01 microns. Thus, diffusion distance and time for reaction are substantially reduced when the flattened foil (28) is thermally treated in oven (32) to form a composite sheet (33) containing metastable material (34) dispersed in unreacted polycrystalline material (36).

  6. Ion beam nanopatterning of III-V semiconductors: Consistency of experimental and simulation trends within a chemistry-driven theory

    SciTech Connect (OSTI)

    El-Atwani, O.; Norris, S. A.; Ludwig, K.; Gonderman, S.; Allain, J. P.

    2015-12-16

    In this study, several proposed mechanisms and theoretical models exist concerning nanostructure evolution on III-V semiconductors (particularly GaSb) via ion beam irradiation. However, making quantitative contact between experiment on the one hand and model-parameter dependent predictions from different theories on the other is usually difficult. In this study, we take a different approach and provide an experimental investigation with a range of targets (GaSb, GaAs, GaP) and ion species (Ne, Ar, Kr, Xe) to determine new parametric trends regarding nanostructure evolution. Concurrently, atomistic simulations using binary collision approximation over the same ion/target combinations were performed to determine parametric trends on several quantities related to existing model. A comparison of experimental and numerical trends reveals that the two are broadly consistent under the assumption that instabilities are driven by chemical instability based on phase separation. Furthermore, the atomistic simulations and a survey of material thermodynamic properties suggest that a plausible microscopic mechanism for this process is an ion-enhanced mobility associated with energy deposition by collision cascades.

  7. Self-consistent fluid modeling and simulation on a pulsed microwave atmospheric-pressure argon plasma jet

    SciTech Connect (OSTI)

    Chen, Zhaoquan; Yin, Zhixiang Chen, Minggong; Hong, Lingli; Hu, Yelin; Huang, Yourui; Xia, Guangqing; Liu, Minghai; Kudryavtsev, A. A.

    2014-10-21

    In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.

  8. Consistency in the Sum Frequency Generation Intensity and Phase Vibrational Spectra of the Air/Neat Water Interface

    SciTech Connect (OSTI)

    Feng, Ranran; Guo, Yuan; Lu, Rong; Velarde Ruiz Esparza, Luis A.; Wang, Hongfei

    2011-06-16

    Tremendous progresses have been made in quantitative understanding and interpretation of the hydrogen bonding and ordering structure at the air/water interface since the first sum-frequency generation vibrational spectroscopy (SFG-VS) measurement on the neat air/water interface by Q. Du et al. in 1993 (PRL, 70, 2312-2316, 1993.). However, there are still disagreements and controversies on the consistency between the different experiment measurements and the theoretical computational results. One critical problem lies in the inconsistency between the SFG-VS intensity measurements and the recently developed SFG-VS phase spectra measurements of the neat air/water interface, which has inspired various theoretical efforts trying to understand them. In this report, the reliability of the SFG-VS intensity spectra of the neat air/water interface is to be quantitatively examined, and the sources of possible inaccuracies in the SFG-VS phase spectral measurement is to be discussed based on the non-resonant SHG phase measurement results. The conclusion is that the SFG-VS intensity spectra data from different laboratories are now quantitatively converging and in agreement with each other, and the possible inaccuracies and inconsistencies in the SFG-VS phase spectra measurements need to be carefully examined against the properly corrected phase standard.

  9. Ion beam nanopatterning of III-V semiconductors: Consistency of experimental and simulation trends within a chemistry-driven theory

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

    El-Atwani, O.; Norris, S. A.; Ludwig, K.; Gonderman, S.; Allain, J. P.

    2015-12-16

    In this study, several proposed mechanisms and theoretical models exist concerning nanostructure evolution on III-V semiconductors (particularly GaSb) via ion beam irradiation. However, making quantitative contact between experiment on the one hand and model-parameter dependent predictions from different theories on the other is usually difficult. In this study, we take a different approach and provide an experimental investigation with a range of targets (GaSb, GaAs, GaP) and ion species (Ne, Ar, Kr, Xe) to determine new parametric trends regarding nanostructure evolution. Concurrently, atomistic simulations using binary collision approximation over the same ion/target combinations were performed to determine parametric trends onmore » several quantities related to existing model. A comparison of experimental and numerical trends reveals that the two are broadly consistent under the assumption that instabilities are driven by chemical instability based on phase separation. Furthermore, the atomistic simulations and a survey of material thermodynamic properties suggest that a plausible microscopic mechanism for this process is an ion-enhanced mobility associated with energy deposition by collision cascades.« less

  10. Separation of gas mixtures by supported complexes. Final report, 1 October 1982-30 September 1984

    SciTech Connect (OSTI)

    Nelson, D.A.; Hallen, R.T.; Lilga, M.A.

    1985-01-01

    This final report covers research performed to identify and demonstrate advantageous procedures for the chemical separation of gases, such as CO, CO/sub 2/, and H/sub 2/, from medium-Btu gas mixtures by use of supported complexes. Three complexes were chosen for rapid gas uptake and selectivity at 25/sup 0/C from among a group of 22 coordination complexes synthesized during this program. The three complexes showed considerable selectivity toward individual gases. For instance, Pd/sub 2/(dpm)/sub 2/Cl/sub 2/ or bis-..mu..-(bisdiphenylphosphinomethane)-dichlorodipalladium (Pd-Pd), rapidly bound carbon monoxide from solution. This complex could be regenerated, with the carbon monoxide reversibly removed, by warming to 40/sup 0/C. The presence of other gases, such as carbon dioxide, oxygen, nitrogen, hydrogen, ethylene, or acetylene, had no effect upon the rapid uptake of carbon monoxide or its removal. Such selectivity was also noted with Ru(CO)/sub 2/(PPh/sub 3/)/sub 3/, biscarbonyltris(triphenylphosphine)ruthenium. Although this complex bound hydrogen, carbon monoxide, and oxygen in solution, the hydrogen was taken up twice as fast as carbon monoxide and seven times faster than oxygen. These gases could be removed from the complex with mild heat or decreased pressure. Crystalline Rh(OH)(CO)(PPh/sub 3/)/sub 2/, hydroxocarbonylbis(triphenylphosphine)rhodium, rapidly bound carbon dioxide; the complex was regenerated at 50/sup 0/C under reduced pressure. The rapid uptake of carbon dioxide by this complex was not changed in the presence of oxygen. In general the three selected crystalline or solvent dissolved complexes performed well in the absence of polymeric support. The stability and favorable kinetics of the three complexes suggest that they could be utilized in a solution system for gas separation (Conceptual Analyses and Preliminary Economics). Further, these complexes appear to be superb candidates as transport agents for facilitated-transport, membrane systems. 69 references, 21 figures.

  11. Hydrophobic hydration and the anomalous partial molar volumes in ethanol-water mixtures

    SciTech Connect (OSTI)

    Tan, Ming-Liang; Te, Jerez; Cendagorta, Joseph R.; Miller, Benjamin T.; Brooks, Bernard R.; Ichiye, Toshiko

    2015-02-14

    The anomalous behavior in the partial molar volumes of ethanol-water mixtures at low concentrations of ethanol is studied using molecular dynamics simulations. Previous work indicates that the striking minimum in the partial molar volume of ethanol V{sub E} as a function of ethanol mole fraction X{sub E} is determined mainly by water-water interactions. These results were based on simulations that used one water model for the solute-water interactions but two different water models for the water-water interactions. This is confirmed here by using two more water models for the water-water interactions. Furthermore, the previous work indicates that the initial decrease is caused by association of the hydration shells of the hydrocarbon tails, and the minimum occurs at the concentration where all of the hydration shells are touching each other. Thus, the characteristics of the hydration of the tail that cause the decrease and the features of the water models that reproduce this type of hydration are also examined here. The results show that a single-site multipole water model with a charge distribution that mimics the large quadrupole and the p-orbital type electron density out of the molecular plane has “brittle” hydration with hydrogen bonds that break as the tails touch, which reproduces the deep minimum. However, water models with more typical site representations with partial charges lead to flexible hydration that tends to stay intact, which produces a shallow minimum. Thus, brittle hydration may play an essential role in hydrophobic association in water.

  12. Method and apparatus for cooling high temperature superconductors with neon-nitrogen mixtures

    DOE Patents [OSTI]

    Laverman, Royce J. (South Holland, IL); Lai, Ban-Yen (Hinsdale, IL)

    1993-01-01

    Apparatus and methods for cooling high temperature superconducting materials (HTSC) to superconductive temperatures within the range of 27.degree. K. to 77.degree. K. using a mixed refrigerant consisting of liquefied neon and nitrogen containing up to about ten mole percent neon by contacting and surrounding the HTSC material with the mixed refrigerant so that free convection or forced flow convection heat transfer can be effected.

  13. TU-A-12A-01: Consistency of Lung Expansion and Contraction During Respiration: Implications for Quantitative Imaging

    SciTech Connect (OSTI)

    Patton, T; Du, K; Bayouth, J; Christensen, G; Reinhardt, J

    2014-06-15

    Purpose: Four-dimensional computed tomography (4DCT) can be used to evaluate longitudinal changes in pulmonary function. The sensitivity of such measurements to identify function change may be improved with reproducible breathing patterns. The purpose of this study was to determine if inhale was more consistent than exhale, i.e., lung expansion during inhalation compared to lung contraction during exhalation. Methods: Repeat 4DCT image data acquired within a short time interval from 8 patients. Using a tissue volume preserving deformable image registration algorithm, Jacobian ventilation maps in two scanning sessions were computed and compared on the same coordinate for reproducibility analysis. Equivalent lung volumes (ELV) were used for 5 subjects and equivalent title volumes (ETV) for the 3 subjects who experienced a baseline shift between scans. In addition, gamma pass rate was calculated from a modified gamma index evaluation between two ventilation maps, using acceptance criterions of 2mm distance-to-agreement and 5% ventilation difference. The gamma pass rates were then compared using paired t-test to determine if there was a significant difference. Results: Inhalation was more reproducible than exhalation. In the 5 ELV subjects 78.5% of the lung voxels met the gamma criteria for expansion during inhalation when comparing the two scans, while significantly fewer (70.9% of the lung voxels) met the gamma criteria for contraction during exhalation (p = .027). In the 8 total subjects analyzed the average gamma pass rate for expansion during inhalation was 75.2% while for contraction during exhalation it was 70.3%; which trended towards significant (p = .064). Conclusion: This work implies inhalation is more reproducible than exhalation, when equivalent respiratory volumes are considered. The reason for this difference is unknown. Longitudinal investigation of pulmonary function change based on inhalation images appears appropriate for Jacobian-based measure of lung tissue expansion. NIH Grant: R01 CA166703.

  14. A consistent positive association between landscape simplification and insecticide use across the Midwestern US from 1997 through 2012

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

    Meehan, Timothy D.; Gratton, Claudio

    2015-10-27

    During 2007, counties across the Midwestern US with relatively high levels of landscape simplification (i.e., widespread replacement of seminatural habitats with cultivated crops) had relatively high crop-pest abundances which, in turn, were associated with relatively high insecticide application. These results suggested a positive relationship between landscape simplification and insecticide use, mediated by landscape effects on crop pests or their natural enemies. A follow-up study, in the same region but using different statistical methods, explored the relationship between landscape simplification and insecticide use between 1987 and 2007, and concluded that the relationship varied substantially in sign and strength across years. Here,more » we explore this relationship from 1997 through 2012, using a single dataset and two different analytical approaches. We demonstrate that, when using ordinary least squares (OLS) regression, the relationship between landscape simplification and insecticide use is, indeed, quite variable over time. However, the residuals from OLS models show strong spatial autocorrelation, indicating spatial structure in the data not accounted for by explanatory variables, and violating a standard assumption of OLS. When modeled using spatial regression techniques, relationships between landscape simplification and insecticide use were consistently positive between 1997 and 2012, and model fits were dramatically improved. We argue that spatial regression methods are more appropriate for these data, and conclude that there remains compelling correlative support for a link between landscape simplification and insecticide use in the Midwestern US. We discuss the limitations of inference from this and related studies, and suggest improved data collection campaigns for better understanding links between landscape structure, crop-pest pressure, and pest-management practices.« less

  15. Electrochemical cell apparatus having axially distributed entry of a fuel-spent fuel mixture transverse to the cell lengths

    DOE Patents [OSTI]

    Reichner, Philip (Plum Borough, PA); Dollard, Walter J. (Churchill Borough, PA)

    1991-01-01

    An electrochemical apparatus (10) is made having a generator section (22) containing axially elongated electrochemical cells (16), a fresh gaseous feed fuel inlet (28), a gaseous feed oxidant inlet (30), and at least one gaseous spent fuel exit channel (46), where the spent fuel exit channel (46) passes from the generator chamber (22) to combine with the fresh feed fuel inlet (28) at a mixing apparatus (50), reformable fuel mixture channel (52) passes through the length of the generator chamber (22) and connects with the mixing apparatus (50), that channel containing entry ports (54) within the generator chamber (22), where the axis of the ports is transverse to the fuel electrode surfaces (18), where a catalytic reforming material is distributed near the reformable fuel mixture entry ports (54).

  16. Electrorefining process and apparatus for recovery of uranium and a mixture of uranium and plutonium from spent fuels

    DOE Patents [OSTI]

    Ackerman, J.P.; Miller, W.E.

    1987-11-05

    An electrorefining process and apparatus for the recovery of uranium and a mixture of uranium and plutonium from spent fuels is disclosed using an electrolytic cell having a lower molten cadmium pool containing spent nuclear fuel, an intermediate electrolyte pool, an anode basket containing spent fuels, two cathodes and electrical power means connected to the anode basket, cathodes and lower molten cadmium pool for providing electrical power to the cell. Using this cell, additional amounts of uranium and plutonium from the anode basket are dissolved in the lower molten cadmium pool, and then purified uranium is electrolytically transported and deposited on a first molten cadmium cathode. Subsequently, a mixture of uranium and plutonium is electrotransported and deposited on a second cathode. 3 figs.

  17. Electrorefining process and apparatus for recovery of uranium and a mixture of uranium and plutonium from spent fuels

    DOE Patents [OSTI]

    Ackerman, John P.; Miller, William E.

    1989-01-01

    An electrorefining process and apparatus for the recovery of uranium and a mixture of uranium and plutonium from spent fuel using an electrolytic cell having a lower molten cadmium pool containing spent nuclear fuel, an intermediate electrolyte pool, an anode basket containing spent fuel, and two cathodes, the first cathode composed of either a solid alloy or molten cadmium and the second cathode composed of molten cadmium. Using this cell, additional amounts of uranium and plutonium from the anode basket are dissolved in the lower molten cadmium pool, and then substantially pure uranium is electrolytically transported and deposited on the first alloy or molten cadmium cathode. Subsequently, a mixture of uranium and plutonium is electrotransported and deposited on the second molten cadmium cathode.

  18. On the thermal neutron transport processes in liquid H/sub 2/O-D/sub 2/O mixtures

    SciTech Connect (OSTI)

    Barnsal, R.M.; Tewari, S.P.

    1983-06-01

    Using the recently developed thermal neutron scattering kernels for water and heavy water, which incorporate both the collective and the molecular modes present in water and heavy water, the thermal neutron transport studies of asymptotic decay constants lambda/sub 0/, diffusion coefficient D/sub 0/, diffusion cooling coefficient C, and the transport mean-free-path lambda /SUB tr/ are studied for liquid H/sub 2/O-D/sub 2/O mixtures with varying molecular contents and for various assembly sizes at 21 and 5/sup 0/C. The calculated values of the physical constants, lambda/sub 0/, D/sub 0/, C, and lambda /SUB tr/ are found to be in good agreement with the corresponding experimental results. Both the collective motion and the molecular modes present in the liquid H/sub 2/O-D/sub 2/O mixtures play significant roles in the thermal neutron transport processes.

  19. American National Standard ANSI/ANS-8.12-1987: Criticality Control of Plutonium-Uranium Mixtures

    SciTech Connect (OSTI)

    Shaeffer, M.K.; Keeton, S.C.

    2000-06-13

    American National Standard ANSI/ANS-8.12-1987 (Ref. 1) was approved for use on September 11, 1987, The history of the development of the standard is discussed in Ref. 2. The first version of this standard, which included subcritical limits only on homogeneous plutonium-uranium fuel mixtures, was approved July 17, 1978. The current version was revised to add limits on heterogeneous systems (Ref., 3). This paper provides additional information on the limits presented in the standard.

  20. Consistent quantification of climate impacts due to biogenic carbon storage across a range of bio-product systems

    SciTech Connect (OSTI)

    Guest, Geoffrey Bright, Ryan M. Cherubini, Francesco Strømman, Anders H.

    2013-11-15

    Temporary and permanent carbon storage from biogenic sources is seen as a way to mitigate climate change. The aim of this work is to illustrate the need to harmonize the quantification of such mitigation across all possible storage pools in the bio- and anthroposphere. We investigate nine alternative storage cases and a wide array of bio-resource pools: from annual crops, short rotation woody crops, medium rotation temperate forests, and long rotation boreal forests. For each feedstock type and biogenic carbon storage pool, we quantify the carbon cycle climate impact due to the skewed time distribution between emission and sequestration fluxes in the bio- and anthroposphere. Additional consideration of the climate impact from albedo changes in forests is also illustrated for the boreal forest case. When characterizing climate impact with global warming potentials (GWP), we find a large variance in results which is attributed to different combinations of biomass storage and feedstock systems. The storage of biogenic carbon in any storage pool does not always confer climate benefits: even when biogenic carbon is stored long-term in durable product pools, the climate outcome may still be undesirable when the carbon is sourced from slow-growing biomass feedstock. For example, when biogenic carbon from Norway Spruce from Norway is stored in furniture with a mean life time of 43 years, a climate change impact of 0.08 kg CO{sub 2}eq per kg CO{sub 2} stored (100 year time horizon (TH)) would result. It was also found that when biogenic carbon is stored in a pool with negligible leakage to the atmosphere, the resulting GWP factor is not necessarily ? 1 CO{sub 2}eq per kg CO{sub 2} stored. As an example, when biogenic CO{sub 2} from Norway Spruce biomass is stored in geological reservoirs with no leakage, we estimate a GWP of ? 0.56 kg CO{sub 2}eq per kg CO{sub 2} stored (100 year TH) when albedo effects are also included. The large variance in GWPs across the range of resource and carbon storage options considered indicates that more accurate accounting will require case-specific factors derived following the methodological guidelines provided in this and recent manuscripts. -- Highlights: • Climate impacts of stored biogenic carbon (bio-C) are consistently quantified. • Temporary storage of bio-C does not always equate to a climate cooling impact. • 1 unit of bio-C stored over a time horizon does not always equate to ? 1 unit CO{sub 2}eq. • Discrepancies of climate change impact quantification in literature are clarified.

  1. SELF-CONSISTENT MODEL OF THE INTERSTELLAR PICKUP PROTONS, ALFVENIC TURBULENCE, AND CORE SOLAR WIND IN THE OUTER HELIOSPHERE

    SciTech Connect (OSTI)

    Gamayunov, Konstantin V.; Zhang Ming; Rassoul, Hamid K.; Pogorelov, Nikolai V.; Heerikhuisen, Jacob

    2012-09-20

    A self-consistent model of the interstellar pickup protons, the slab component of the Alfvenic turbulence, and core solar wind (SW) protons is presented for r {>=} 1 along with the initial results of and comparison with the Voyager 2 (V2) observations. Two kinetic equations are used for the pickup proton distribution and Alfvenic power spectral density, and a third equation governs SW temperature including source due to the Alfven wave energy dissipation. A fraction of the pickup proton free energy, f{sub D} , which is actually released in the waveform during isotropization, is taken from the quasi-linear consideration without preexisting turbulence, whereas we use observations to specify the strength of the large-scale driving, C{sub sh}, for turbulence. The main conclusions of our study can be summarized as follows. (1) For C{sub sh} Almost-Equal-To 1-1.5 and f{sub D} Almost-Equal-To 0.7-1, the model slab component agrees well with the V2 observations of the total transverse magnetic fluctuations starting from {approx}8 AU. This indicates that the slab component at low-latitudes makes up a majority of the transverse magnetic fluctuations beyond 8-10 AU. (2) The model core SW temperature agrees well with the V2 observations for r {approx}> 20 AU if f{sub D} Almost-Equal-To 0.7-1. (3) A combined effect of the Wentzel-Kramers-Brillouin attenuation, large-scale driving, and pickup proton generated waves results in the energy sink in the region r {approx}< 10 AU, while wave energy is pumped in the turbulence beyond 10 AU. Without energy pumping, the nonlinear energy cascade is suppressed for r {approx}< 10 AU, supplying only a small energy fraction into the k-region of dissipation by the core SW protons. A similar situation takes place for the two-dimensional turbulence. (4) The energy source due to the resonant Alfven wave damping by the core SW protons is small at heliocentric distances r {approx}< 10 AU for both the slab and the two-dimensional turbulent components. As a result, adiabatic cooling mostly controls the model SW temperature in this region, and the model temperature disagrees with the V2 observations in the region r {approx}< 20 AU.

  2. On the influence of singlet oxygen molecules on the speed of flame propagation in methane-air mixture

    SciTech Connect (OSTI)

    Starik, A.M.; Kozlov, V.E.; Titova, N.S.

    2010-02-15

    The effect of the presence of singlet oxygen molecules O{sub 2}(a{sup 1}{delta}{sub g}) in a CH{sub 4}-air mixture on the speed of laminar flame propagation is considered. The known experimental data on the laminar flame speed and ignition delay are used to validate the developed kinetic model involving electronically excited oxygen molecules O{sub 2}(a{sup 1}{delta}{sub g}) and O{sub 2}(b{sup 1}{sigma}{sub g}{sup +}). Numerical simulation shows that the presence of 10% O{sub 2}(a{sup 1}{delta}{sub g}) in molecular oxygen enables to increase significantly (by a factor of 1.7) the speed of flame propagation in a fuel-lean ({phi}=0.45) methane-air mixture. The main reason for such an acceleration of flame propagation is the intensification of chain reactions due to addition of singlet delta oxygen molecules. For a fuel-rich mixture ({phi}=1.9), the growth in the flame speed is significantly smaller and attains a factor of 1.4. (author)

  3. UV-Vis, infrared, and mass spectroscopy of electron irradiated frozen oxygen and carbon dioxide mixtures with water

    SciTech Connect (OSTI)

    Jones, Brant M.; Kaiser, Ralf I.; Strazzulla, Giovanni

    2014-02-01

    Ozone has been detected on the surface of Ganymede via observation of the Hartley band through the use of ultraviolet spectroscopy and is largely agreed upon to be formed by radiolytic processing via interaction of magnetospheric energetic ions and/or electrons with oxygen-bearing ices on Ganymede's surface. Interestingly, a clearly distinct band near 300 nm within the shoulder of the UV-Vis spectrum of Ganymede was also observed, but currently lacks an acceptable physical or chemical explanation. Consequently, the primary motivation behind this work was the collection of UV-Vis absorption spectroscopy of ozone formation by energetic electron bombardment of a variety of oxygen-bearing ices (oxygen, carbon dioxide, water) relevant to this moon as well as other solar system. Ozone was indeed synthesized in pure ices of molecular oxygen, carbon dioxide and a mixture of water and oxygen, in agreement with previous studies. The Hartley band of the ozone synthesized in these ice mixtures was observed in the UV-Vis spectra and compared with the spectrum of Ganymede. In addition, a solid state ozone absorption cross section of 6.0 ± 0.6 × 10{sup –17} cm{sup 2} molecule{sup –1} was obtained from the UV-Vis spectral data. Ozone was not produced in the irradiated carbon dioxide-water mixtures; however, a spectrally 'red' UV continuum is observed and appears to reproduce well what is observed in a large number of icy moons such as Europa.

  4. Effect of hydrogen ratio on plasma parameters of N{sub 2}-H{sub 2} gas mixture glow discharge

    SciTech Connect (OSTI)

    El-Brulsy, R. A.; Abd Al-Halim, M. A.; Abu-Hashem, A.; Rashed, U. M.; Hassouba, M. A.

    2012-05-15

    A dc plane glow discharge in a nitrogen-hydrogen (N{sub 2}-H{sub 2}) gas mixture has been operated at discharge currents of 10 and 20 mA. The electron energy distribution function (EEDF) at different hydrogen concentrations is measured. A Maxwellian EEDF is found in the positive column region, while in both cathode fall and negative glow regions, a non-Maxwellian one is observed. Langmuir electric probes are used at different axial positions, gas pressures, and hydrogen concentrations to measure the electron temperature and plasma density. The electron temperature is found to increase with increasing H{sub 2} concentration and decrease with increasing both the axial distance from the cathode and the mixture pressure. At first, with increasing distance from the cathode, the ion density decreases, while the electron density increases; then, as the anode is further approached, they remain nearly constant. At different H{sub 2} concentrations, the electron and ion densities decrease with increasing the mixture pressure. Both the electron and ion densities slightly decrease with increasing H{sub 2} concentration.

  5. Molecular Mechanism of the Adsorption Process of an Iodide Anion into Liquid-Vapor Interfaces of Water-Methanol Mixtures

    SciTech Connect (OSTI)

    Annapureddy, Harsha V.; Dang, Liem X.

    2012-12-07

    To enhance our understanding of the molecular mechanism of ion adsorption to the interface of mixtures, we systematically carried out a free energy calculations study involving the transport of an iodide anion across the interface of a water-methanol mixture. Many body affects are taken into account to describe the interactions among the species. The surface propensities of I- at interfaces of pure water and methanol are well understood. In contrast, detailed knowledge of the molecular level adsorption process of I- at aqueous mixture interfaces has not been reported. In this paper, we explore how this phenomenon will be affected for mixed solvents with varying compositions of water and methanol. Our potential of mean force study as function of varying compositions indicated that I- adsorption free energies decrease from pure water to pure methanol but not linearly with the concentration of methanol. We analyze the computed density profiles and hydration numbers as a function of concentrations and ion positions with respect to the interface to further explain the observed phenomenon. This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory is a multiprogram national laboratory operated for DOE by Battelle. The calculations were carried out using computer resources provided by BES.

  6. Oxidation of 1-butanol and a mixture of n-heptane/1-butanol in a motored engine

    SciTech Connect (OSTI)

    Zhang, Yu.; Boehman, Andre L.

    2010-10-15

    The oxidation of neat 1-butanol and a mixture of n-heptane and 1-butanol was studied in a modified CFR engine at an equivalence ratio of 0.25 and an intake temperature of 120 C. The engine compression ratio was gradually increased from the lowest point to the point where significant high temperature heat release was observed. Heat release analyses showed that no noticeable low temperature heat release behavior was observed from the oxidation of neat 1-butanol while the n-heptane/1-butanol mixture exhibited pronounced cool flame behavior. Species concentration profiles were obtained via GC-MS and GC-FID/TCD. Quantitative analyses of the reaction products from the oxidation of neat 1-butanol indicate that 1-butanol is consumed mainly through H-atom abstraction. Among the H-atom abstraction reactions, it is observed that the H-atom abstraction from the {alpha}-carbon of 1-butanol is particularly favored. The investigation on the oxidation of the mixture of n-heptane/1-butanol showed that the oxidation of 1-butanol is facilitated at low temperatures through the radical pool generated from the oxidation of n-heptane. (author)

  7. Transition between breakdown regimes in a temperature-dependent mixture of argon and mercury using 100 kHz excitation

    SciTech Connect (OSTI)

    Sobota, A.; Bos, R. A. J. M. van den; Kroesen, G. [Dept. of Applied Physics, Eindhoven University of Technology, Postbus 513, 5600MB Eindhoven (Netherlands); Manders, F. [Philips Innovative Applications, Steenweg op Gierle 417, B-2300 Turnhout (Belgium)

    2013-01-28

    The paper examines the breakdown process at 100 kHz in a changing temperature-dependent mixture of Ar and Hg and the associated transitions between breakdown regimes. Each measurement series started at 1400 K, 10 bar of Hg, and 0.05% admixture of Ar and finished by natural cooling at room temperature, 150 mbar of Ar, and 0.01% admixture of Hg. The E/N at breakdown as a function of temperature and gas composition was found to have a particular shape with a peak at 600 K, when Hg makes up for 66% of the gaseous mixture and Ar 34%. This peak was found to be an effect of the mixture itself, not the temperature effects or the possible presence of electronegative species. The analysis has shown that at this frequency both streamer and diffuse breakdown can take place, depending on the temperature and gas composition. Streamer discharges during breakdown are present at high temperatures and high Hg pressure, while at room temperature in 150 mbar of Ar the breakdown has a diffuse nature. In between those two cases, the radius of the discharges during breakdown was found to change in a monotonic manner, covering one order of magnitude from the size typical for streamer discharges to a diffuse discharge comparable to the size of the reactor.

  8. Preliminary safe-handling experiments on a mixture of cesium nickel ferrocyanide and equimolar sodium nitrate/nitrite

    SciTech Connect (OSTI)

    Scheele, R.D. ); Cady, H.H. )

    1992-01-01

    As part of the Hanford Site's evaluation of the potential hazards associated with the storage of ferrocyanide wastes generated when ferrocyanide was used to scavenge radiocesium from waste supernates in the 1950s, the Pacific Northwest Laboratory (PNL) subcontracted with Los Alamos National Laboratory (LANL) to perform a series of sensitivity tests. These test supplement PNL's thermal sensitivity testing results on the reactivity of cesium nickel ferrocyanide (Cs{sub 2}NiFe(CN){sub 6}) and nitrates and nitrites (Burger and Schelle 1991). LANL used a selected set of their standard tests to determine the sensitivity of a mixture of Cs{sub 2}NiFe(CN){sub 6} (FECN-1) and equimolar sodium nitrate and nitrite oxidant to nonthermal and thermal stimuli. The stoichiometric ratio of oxidant to Cs{sub 2}NiFe(CN){sub 6} in the tested mixture FECN-1 was 1.1:1. The appendix presents the results of the LANL testing of the sensitivity of FECN-1 to initiation by mechanical impact, spark, friction, and various thermal conditions. In addition to the sensitivity testing, LANL used an Accelerating Rate Calorimeter (ARC) to estimate the behavior of large batches of the mixture.

  9. Preliminary safe-handling experiments on a mixture of cesium nickel ferrocyanide and equimolar sodium nitrate/nitrite

    SciTech Connect (OSTI)

    Scheele, R.D.; Cady, H.H.

    1992-01-01

    As part of the Hanford Site`s evaluation of the potential hazards associated with the storage of ferrocyanide wastes generated when ferrocyanide was used to scavenge radiocesium from waste supernates in the 1950s, the Pacific Northwest Laboratory (PNL) subcontracted with Los Alamos National Laboratory (LANL) to perform a series of sensitivity tests. These test supplement PNL`s thermal sensitivity testing results on the reactivity of cesium nickel ferrocyanide (Cs{sub 2}NiFe(CN){sub 6}) and nitrates and nitrites (Burger and Schelle 1991). LANL used a selected set of their standard tests to determine the sensitivity of a mixture of Cs{sub 2}NiFe(CN){sub 6} (FECN-1) and equimolar sodium nitrate and nitrite oxidant to nonthermal and thermal stimuli. The stoichiometric ratio of oxidant to Cs{sub 2}NiFe(CN){sub 6} in the tested mixture FECN-1 was 1.1:1. The appendix presents the results of the LANL testing of the sensitivity of FECN-1 to initiation by mechanical impact, spark, friction, and various thermal conditions. In addition to the sensitivity testing, LANL used an Accelerating Rate Calorimeter (ARC) to estimate the behavior of large batches of the mixture.

  10. First-Principles Petascale Simulations for Predicting Deflagration to Detonation Transition in Hydrogen-Oxygen Mixtures

    SciTech Connect (OSTI)

    Khokhlov, Alexei; Austin, Joanna

    2015-03-02

    Hydrogen has emerged as an important fuel across a range of industries as a means of achieving energy independence and to reduce emissions. DDT and the resulting detonation waves in hydrogen-oxygen can have especially catastrophic consequences in a variety of industrial and energy producing settings related to hydrogen. First-principles numerical simulations of flame acceleration and DDT are required for an in-depth understanding of the phenomena and facilitating design of safe hydrogen systems. The goals of this project were (1) to develop first-principles petascale reactive flow Navier-Stokes simulation code for predicting gaseous high-speed combustion and detonation (HSCD) phenomena and (2) demonstrate feasibility of first-principles simulations of rapid flame acceleration and deflagrationto- detonation transition (DDT) in stoichiometric hydrogen-oxygen mixture (2H2 + O2). The goals of the project have been accomplished. We have developed a novel numerical simulation code, named HSCD, for performing first-principles direct numerical simulations of high-speed hydrogen combustion. We carried out a series of validating numerical simulations of inert and reactive shock reflection experiments in shock tubes. We then performed a pilot numerical simulation of flame acceleration in a long pipe. The simulation showed the transition of the rapidly accelerating flame into a detonation. The DDT simulations were performed using BG/Q Mira at the Argonne National Laboratiory, currently the fourth fastest super-computer in the world. The HSCD is currently being actively used on BG/QMira for a systematic study of the DDT processes using computational resources provided through the 2014-2016 INCITE allocation ”First-principles simulations of high-speed combustion and detonation.” While the project was focused on hydrogen-oxygen and on DDT, with appropriate modifications of the input physics (reaction kinetics, transport coefficients, equation of state) the code has a much broader applicability to petascale simulations of high speed combustion and detonation phenomena in reacting gases, and to high speed viscous gaseous flows in general. Project activities included three major steps – (1) development of physical and numerical models, (2) code validation, and (3) demonstration simulation of flame acceleration and DDT in a long pipe.

  11. Laminar burning velocities and flame instabilities of butanol isomers-air mixtures

    SciTech Connect (OSTI)

    Gu, Xiaolei; Huang, Zuohua; Wu, Si; Li, Qianqian [State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049 (China)

    2010-12-15

    Laminar burning velocities and flame instabilities of the butanol-air premixed flames and its isomers are investigated using the spherically expanding flame with central ignition at initial temperature of 428 K and initial pressures of 0.10 MPa, 0.25 MPa, 0.50 MPa and 0.75 MPa. Laminar burning velocities and sensitivity factor of n-butanol-air mixtures are computed using a newly developed kinetic mechanism. Unstretched laminar burning velocity, adiabatic temperature, Lewis number, Markstein length, critical flame radius and Peclet number are obtained over a wide range of equivalence ratios. Effect of molecular structure on laminar burning velocity of the isomers of butanol is analyzed from the aspect of C-H bond dissociation energy. Study indicates that although adiabatic flame temperatures of the isomers of butanol are the same, laminar burning velocities give an obvious difference among the isomers of butanol. This indicates that molecular structure has a large influence on laminar burning velocities of the isomers of butanol. Branching (-CH3) will decrease laminar burning velocity. Hydroxyl functional group (-OH) attaching to the terminal carbon atoms gives higher laminar burning velocity compared to that attaching to the inner carbon atoms. Calculated dissociation bond energies show that terminal C-H bonds have larger bond energies than that of inner C-H bonds. n-Butanol, no branching and with hydroxyl functional group (-OH) attaching to the terminal carbon atom, gives the largest laminar burning velocity. tert-Butanol, with highly branching and hydroxyl functional group (-OH) attaching to the inner carbon atom, gives the lowest laminar burning velocity. Laminar burning velocities of iso-butanol and sec-butanol are between those of n-butanol and tert-butanol. The instant of transition to cellularity is experimentally determined for the isomers of butanol and subsequently interpreted on the basis of hydrodynamic and diffusion-thermal instabilities. Little effect on flame instability is observed for the isomers of butanol. Critical flame radii are the same for the isomers of butanol. Peclet number decreases with the increase in equivalence ratio. (author)

  12. The presence of natural gas-primarily methane-in the shale layers...

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

    New technologies are also being applied to make certain that the process of drilling for ... Early 1970s - Development of downhole motors, a key component of directional drilling ...

  13. LMFBR fuel-design environment for endurance testing, primarily of oxide fuel elements with local faults

    SciTech Connect (OSTI)

    Warinner, D.K.

    1980-01-01

    The US Department of Energy LMFBR Lines-of-Assurance are briefly stated and local faults are given perspective with an historical review and definition to help define the constraints of LMFBR fuel-element designs. Local-fault-propagation (fuel-element failure-propagation and blockage propagation) perceptions are reviewed. Fuel pin designs and major LMFBR parameters affecting pin performance are summarized. The interpretation of failed-fuel data is aided by a discussion of the effects of nonprototypicalities. The fuel-pin endurance expected in the US, USSR, France, UK, Japan, and West Germany is outlined. Finally, fuel-failure detection and location by delayed-neutron and gaseous-fission-product monitors are briefly discussed to better realize the operational limits.

  14. New Study Shows Solar Manufacturing Costs Not Driven Primarily by Labor

    Broader source: Energy.gov [DOE]

    Production scale, not lower labor costs, drives China's current advantage in manufacturing photovoltaic (PV) solar energy systems, according to a new report released today by the Energy Department...

  15. Metal hydride differential scanning calorimetry as an approach to compositional determination of mixtures of hydrogen isotopologues and helium

    SciTech Connect (OSTI)

    Robinson, David B.; Luo, Weifang; Cai, Trevor Y.; Stewart, Kenneth D.

    2015-09-26

    Gaseous mixtures of diatomic hydrogen isotopologues and helium are often encountered in the nuclear energy industry and in analytical chemistry. Compositions of stored mixtures can vary due to interactions with storage and handling materials. When tritium is present, it decays to form ions and helium-3, both of which can lead to further compositional variation. Monitoring of composition is typically achieved by mass spectrometry, a method that is bulky and energy-intensive. Mass spectrometers disperse sample material through vacuum pumps, which is especially troublesome if tritium is present. Moreover, our ultimate goal is to create a compact, fast, low-power sensor that can determine composition with minimal gas consumption and waste generation, as a complement to mass spectrometry that can be instantiated more widely. We propose calorimetry of metal hydrides as an approach to this, due to the strong isotope effect on gas absorption, and demonstrate the sensitivity of measured heat flow to atomic composition of the gas. Peak shifts are discernible when mole fractions change by at least 1%. A mass flow restriction results in a unique dependence of the measurement on helium concentration. We present a mathematical model as a first step toward prediction of the peak shapes and positions. The model includes a useful method to compute estimates of phase diagrams for palladium in the presence of arbitrary mixtures of hydrogen isotopologues. As a result, we expect that this approach can be used to deduce unknown atomic compositions from measured calorimetric data over a useful range of partial pressures of each component.

  16. Metal hydride differential scanning calorimetry as an approach to compositional determination of mixtures of hydrogen isotopologues and helium

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

    Robinson, David B.; Luo, Weifang; Cai, Trevor Y.; Stewart, Kenneth D.

    2015-09-26

    Gaseous mixtures of diatomic hydrogen isotopologues and helium are often encountered in the nuclear energy industry and in analytical chemistry. Compositions of stored mixtures can vary due to interactions with storage and handling materials. When tritium is present, it decays to form ions and helium-3, both of which can lead to further compositional variation. Monitoring of composition is typically achieved by mass spectrometry, a method that is bulky and energy-intensive. Mass spectrometers disperse sample material through vacuum pumps, which is especially troublesome if tritium is present. Moreover, our ultimate goal is to create a compact, fast, low-power sensor that canmore » determine composition with minimal gas consumption and waste generation, as a complement to mass spectrometry that can be instantiated more widely. We propose calorimetry of metal hydrides as an approach to this, due to the strong isotope effect on gas absorption, and demonstrate the sensitivity of measured heat flow to atomic composition of the gas. Peak shifts are discernible when mole fractions change by at least 1%. A mass flow restriction results in a unique dependence of the measurement on helium concentration. We present a mathematical model as a first step toward prediction of the peak shapes and positions. The model includes a useful method to compute estimates of phase diagrams for palladium in the presence of arbitrary mixtures of hydrogen isotopologues. As a result, we expect that this approach can be used to deduce unknown atomic compositions from measured calorimetric data over a useful range of partial pressures of each component.« less

  17. Exposure to Pb, Cd, and As mixtures potentiates the production of oxidative stress precursors: 30-day, 90-day, and 180-day drinking water studies in rats

    SciTech Connect (OSTI)

    Whittaker, Margaret H.; Wang, Gensheng; Chen Xueqing; Lipsky, Michael; Smith, Donald; Gwiazda, Roberto; Fowler, Bruce A.

    2011-07-15

    Exposure to chemical mixtures is a common and important determinant of toxicity and is of particular concern due to their appearance in sources of drinking water. Despite this, few in vivo mixture studies have been conducted to date to understand the health impact of chemical mixtures compared to single chemicals. Interactive effects of lead (Pb), cadmium (Cd) and arsenic (As) were evaluated in 30-, 90-, and 180-day factorial design drinking water studies in rats designed to test the hypothesis that ingestion of such mixtures at individual component Lowest-Observed-Effect-Levels (LOELs) results in increased levels of the pro-oxidant delta aminolevulinic acid (ALA), iron, and copper. LOEL levels of Pb, Cd, and As mixtures resulted in the increased presence of mediators of oxidative stress such as ALA, copper, and iron. ALA increases were followed by statistically significant increases in kidney copper in the 90- and 180-day studies. Statistical evidence of interaction was identified for six biologically relevant variables: blood delta aminolevulinic acid dehydratase (ALAD), kidney ALAD, urinary ALA, urinary iron, kidney iron, and kidney copper. The current investigations underscore the importance of considering interactive effects that common toxic agents such as Pb, Cd, and As may have upon one another at low-dose levels. The interactions between known toxic trace elements at biologically relevant concentrations shown here demonstrate a clear need to rigorously review methods by which national/international agencies assess health risks of chemicals, since exposures may commonly occur as complex mixtures.

  18. Hazardous and Corrosive Gas Production in the Radiolysis of Water/Organic Mixtures in Model TRU Waste

    SciTech Connect (OSTI)

    LaVerne, Jay A.

    2005-06-01

    Experiments in combination with diffusion-kinetic modeling incorporating track structure simulations are used to examine the radiation chemistry of aqueous systems containing chlorinated hydrocarbons. Irradiations with both Co-60 gamma rays and alpha particles are employed in order to simulate typical mixed radiation environments encountered in waste management. The goal is to determine fundamental mechanisms, kinetics, and yields for the formation of potentially explosive gases and corrosive agents, such as H2 and HCl, respectively, in the radiolysis of water-organic mixtures. The radiation chemical systems studied are found throughout the DOE portfolio and are important in radioactive waste remediation and management.

  19. Electrolyte Solvation and Ionic Association. V. Acetonitrile-Lithium Bis(fluorosulfonyl)imide (LiFSI) Mixtures

    SciTech Connect (OSTI)

    Han, Sang D.; Borodin, Oleg; Seo, D. M.; Zhou, Zhi B.; Henderson, Wesley A.

    2014-09-30

    Electrolytes with the salt lithium bis(fluorosulfonyl)imide (LiFSI) have been evaluated relative to comparable electrolytes with other lithium salts. Acetonitrile (AN) has been used as a model electrolyte solvent. The information obtained from the thermal phase behavior, solvation/ionic association interactions, quantum chemical (QC) calculations and molecular dynamics (MD) simulations (with an APPLE&P many-body polarizable force field for the LiFSI salt) of the (AN)n-LiFSI mixtures provides detailed insight into the coordination interactions of the FSI- anions and the wide variability noted in the electrolyte transport property (i.e., viscosity and ionic conductivity).

  20. Pressure and concentration dependences of the autoignition temperature for normal butane + air mixtures in a closed vessel

    SciTech Connect (OSTI)

    Chandraratna, M.R.; Griffiths, J.F. . School of Chemistry)

    1994-12-01

    The condition at which autoignition occurs in lean premixed n-butane + air mixtures over the composition range 0.2%--2.5% n-butane by volume (0.06 < [phi] < 0.66) were investigated experimentally. Total reactant pressure from 0.1 to 0.6 MPa (1--6 atm) were studied in a spherical, stainless-steel, closed vessel (0.5 dm[sup 3]). There is a critical transition from nonignition to ignition, at pressures above 0.1 MPa, as the mixture is enriched in the vicinity of 1% fuel vapor by volume. There is also a region of multiplicity, which exhibits three critical temperatures at a given composition. Chemical analyses show that partially oxygenated components,including many o-heterocyclic compounds, are important products of the lean combustion of butane at temperatures up to 800 K. The critical conditions for autoignition are discussed with regard to industrial ignition hazards, especially in the context of the autoignition temperature of alkanes given by ASTM or BS tests. The differences between the behavior of n-butane and the higher n-alkanes are explained. The experimental results are also used as a basis for testing a reduced kinetic model to represent the oxidation and autoignition of n-butane or other alkanes.

  1. Structural and magnetic properties of a mechanochemically activated Ti-Fe{sub 2}O{sub 3} solid mixture

    SciTech Connect (OSTI)

    Cristobal, A.A.; Ramos, C.P.; Consejo Nacional de Investigaciones Cientificas y Tecnicas ; Bercoff, P.G.; Conconi, S.; Aglietti, E.F.; Botta, P.M.; Lopez, J.M. Porto

    2010-12-15

    The mechanochemical effects on the reactivity and properties of a titanium/hematite powder mixture with molar ratio of 1/2 are investigated. Crystalline-phase structure, composition, hyperfine and magnetic behaviors were analyzed as a function of activation time by means of X-ray diffraction, scanning electron microscopy, Moessbauer spectroscopy and vibrating sample magnetometry. The results showed that at relatively short activation times metallic Ti reduces part of the ferric ions, yielding a complex product formed mainly by a mix of two solid solutions Fe{sub 3-x}Ti{sub x}O{sub 4} (titanomagnetites), both with very different x values (0 < x < 1). Also metallic iron and superparamagnetic hematite particles were detected by Moessbauer spectroscopy. As the mechanical treatment extends the composition of the reactive mixture changes, prevailing in the end the solid solution with higher x value. In contrast, when these activated samples are thermally treated the fraction of the solid solution which is richer in Ti diminishes. This fact produces a significant variation of the saturation magnetization of the obtained material.

  2. FINE PARTICAL AND TOXIC METAL EMISSIONS FROM THE COMBUSTION OF SEWAGE SLUDGE/COAL MIXTURES: A SYSTEMATIC ASSESSMENT

    SciTech Connect (OSTI)

    Jost O.L. Wendt; Wayne S. Seames; Art Fernandez

    2003-09-21

    This research project focuses on pollutants from the combustion of mixtures of dried municipal sewage sludge (MSS) and pulverized coal. The objective was to determine potential tradeoffs between CO{sub 2} mitigation through using a CO{sub 2} neutral fuel, such as municipal sewage sludge, and the emergence of other potential problems such as the emission of toxic fly ash particles. The work led to new insight into mechanisms governing the partitioning of major and trace metals from the combustion of sewage sludge, and mixtures of coal and sewage sludge. The research also showed that the co-combustion of coal and sewage sludge emitted fine particulate matter that might potentially cause greater lung injury than that from the combustion of either coal alone or municipal sewage sludge alone. The reason appeared to be that the toxicity measured required the presence of large amounts of both zinc and sulfur in particles that were inhaled. MSS provided the zinc while coal provided the sulfur. Additional research showed that the toxic effects could most likely be engineered out of the process, through the introduction of kaolinite sorbent downstream of the combustion zone, or removing the sulfur from the fuel. These results are consequences of applying ''Health Effects Engineering'' to this issue. Health Effects Engineering is a new discipline arising out of this work, and is derived from using a collaboration of combustion engineers and toxicologists to mitigate the potentially bad health effects from combustion of this biomass fuel.

  3. Exposure to As, Cd and Pb-mixture impairs myelin and axon development in rat brain, optic nerve and retina

    SciTech Connect (OSTI)

    Rai, Nagendra Kumar; Ashok, Anushruti; Rai, Asit; Tripathi, Sachin; Nagar, Geet Kumar; Mitra, Kalyan; Bandyopadhyay, Sanghamitra

    2013-12-01

    Arsenic (As), lead (Pb) and cadmium (Cd) are the major metal contaminants of ground water in India. We have reported the toxic effect of their mixture (metal mixture, MM), at human relevant doses, on developing rat astrocytes. Astrocyte damage has been shown to be associated with myelin disintegration in CNS. We, therefore, hypothesized that the MM would perturb myelinating white matter in cerebral cortex, optic nerve (O.N.) and retina. We observed modulation in the levels of myelin and axon proteins, such as myelin basic protein (MBP), proteolipid protein, 2?-, 3?-cyclic-nucleotide-3?-phosphodiesterase, myelin-associated glycoprotein and neurofilament (NF) in the brain of developing rats. Dose and time-dependent synergistic toxic effect was noted. The MBP- and NF-immunolabeling, as well as luxol-fast blue (LFB) staining demonstrated a reduction in the area of intact myelin-fiber, and an increase in vacuolated axons, especially in the corpus-callosum. Transmission electron microscopy (TEM) of O.N. revealed a reduction in myelin thickness and axon-density. The immunolabeling with MBP, NF, and LFB staining in O.N. supported the TEM data. The hematoxylin and eosin staining of retina displayed a decrease in the thickness of nerve-fiber, plexiform-layer, and retinal ganglion cell (RGC) count. Investigating the mechanism revealed a loss in glutamine synthetase activity in the cerebral cortex and O.N., and a fall in the brain derived neurotrophic factor in retina. An enhanced apoptosis in MBP, NF and Brn3b-containing cells justified the diminution in myelinating axons in CNS. Our findings for the first time indicate white matter damage by MM, which may have significance in neurodevelopmental-pediatrics, neurotoxicology and retinal-cell biology. - Highlights: • As, Cd and Pb-mixture, at human relevant dose, demyelinate developing rat CNS. • The attenuation in myelin and axon is synergistic. • The optic nerve and brain demonstrate reduced glutamine synthetase. • The retina exhibits diminished neurotrophin levels and cellular differentiation. • The toxic effect is apoptotic.

  4. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties

    SciTech Connect (OSTI)

    Desgranges, Caroline; Delhommelle, Jerome

    2014-03-14

    Combining rules, such as the Lorentz-Berthelot rules, are routinely used to calculate the thermodynamic properties of mixtures using molecular simulations. Here we extend the expanded Wang-Landau simulation approach to determine the impact of the combining rules on the value of the partition function of binary systems, and, in turn, on the phase coexistence and thermodynamics of these mixtures. We study various types of mixtures, ranging from systems of rare gases to biologically and technologically relevant mixtures, such as water-urea and water-carbon dioxide. Comparing the simulation results to the experimental data on mixtures of rare gases allows us to rank the performance of combining rules. We find that the widely used Lorentz-Berthelot rules exhibit the largest deviations from the experimental data, both for the bulk and at coexistence, while the Kong and Waldman-Hagler provide much better alternatives. In particular, in the case of aqueous solutions of urea, we show that the use of the Lorentz-Berthelot rules has a strong impact on the Gibbs free energy of the solute, overshooting the value predicted by the Waldman-Hagler rules by 7%. This result emphasizes the importance of the combining rule for the determination of hydration free energies using molecular simulations.

  5. Mathematical model and calculation algorithm of micro and meso levels of separation process of gaseous mixtures in molecular sieves

    SciTech Connect (OSTI)

    Umarova, Zhanat; Botayeva, Saule; Yegenova, Aliya; Usenova, Aisaule

    2015-05-15

    In the given article, the main thermodynamic aspects of the issue of modeling diffusion transfer in molecular sieves have been formulated. Dissipation function is used as a basic notion. The differential equation, connecting volume flow with the change of the concentration of catchable component has been derived. As a result, the expression for changing the concentration of the catchable component and the coefficient of membrane detecting has been received. As well, the system approach to describing the process of gases separation in ultra porous membranes has been realized and micro and meso-levels of mathematical modeling have been distinguished. The non-ideality of the shared system is primarily taken into consideration at the micro-level and the departure from the diffusion law of Fick has been taken into account. The calculation method of selectivity considering fractal structure of membranes has been developed at the meso level. The calculation algorithm and its software implementation have been suggested.

  6. Systematic study of electric dipole excitations with fully self-consistent Skyrme HF plus RPA calculation from light to medium-mass deformed nuclei

    SciTech Connect (OSTI)

    Inakura, Tsunenori; Nakatsukasa, Takashi; Yabana, Kazuhiro

    2009-05-04

    We undertake a systematic calculation on electric dipole responses of even-even nuclei for a wide mass region employing a fully self-consistent Hartree-Fock plus RPA approach. For an easy implementation of the fully self-consistent calculation, the finite amplitude method which we have proposed recently is employed. We calculated dipole responses in Cartesian mesh representation, which can deal with deformed nuclei but does not include pairing correlation. The calculated results show reasonable agreement for heavy nuclei while the average excitation energy are underestimated for light nuclei. The systematic calculation have reached Nickel isotopes. We show a compilation of calculated peak energies of giant dipole resonances.

  7. Design Concepts for Co-Production of Power, Fuels & Chemicals Via Coal/Biomass Mixtures

    SciTech Connect (OSTI)

    Rao, A. D.; Chen, Q.; Samuelsen, G. S.

    2012-09-30

    The overall goal of the program is to develop design concepts, incorporating advanced technologies in areas such as oxygen production, feed systems, gas cleanup, component separations and gas turbines, for integrated and economically viable coal and biomass fed gasification facilities equipped with carbon capture and storage for the following scenarios: (i) coproduction of power along with hydrogen, (ii) coproduction of power along with fuels, (iii) coproduction of power along with petrochemicals, and (iv) coproduction of power along with agricultural chemicals. To achieve this goal, specifically the following objectives are met in this proposed project: (i) identify advanced technology options and innovative preliminary design concepts that synergistically integrate plant subsections, (ii) develop steady state system simulations to predict plant efficiency and environmental signature, (iii) develop plant cost estimates by capacity factoring major subsystems or by major equipment items where required, and then capital, operating and maintenance cost estimates, and (iv) perform techno- economic analyses for the above described coproduction facilities. Thermal efficiencies for the electricity only cases with 90% carbon capture are 38.26% and 36.76% (HHV basis) with the bituminous and the lignite feedstocks respectively. For the coproduction cases (where 50% of the energy exported is in the form of electricity), the electrical efficiency, as expected, is highest for the hydrogen coproduction cases while lowest for the higher alcohols (ethanol) coproduction cases. The electrical efficiencies for Fischer-Tropsch coproduction cases are slightly higher than those for the methanol coproduction cases but it should be noted that the methanol (as well as the higher alcohol) coproduction cases produce the finished coproduct while the Fischer-Tropsch coproduction cases produce a coproduct that requires further processing in a refinery. The cross comparison of the thermal performance between the various coproduct cases is further complicated by the fact that the carbon footprint is not the same when carbon leaving with the coproduct are accounted for. The economic analysis and demand for a particular coproduct in the market place is a more meaningful comparison of the various coproduction scenarios. The first year cost of electricity calculated for the bituminous coal is $102.9/MWh while that for the lignite is $108.1/MWh. The calculated cost of hydrogen ranged from $1.42/kg to $2.77/kg depending on the feedstock, which is lower than the DOE announced hydrogen cost goal of $3.00/kg in July 14, 2005. Methanol cost ranged from $345/MT to $617/MT, while the market price is around $450/MT. For Fischer-Tropsch liquids, the calculated cost ranged from $65/bbl to $112/bbl, which is comparable to the current market price of crude oil at around $100/bbl. It should be noted, however, that F-T liquids contain no sulfur and nitrogen compounds. The calculated cost of alcohol ranged from $4.37/gal to $5.43/gal, while it ranged from $2.20/gal to $3.70/gal in a DOE funded study conducted by Louisiana State University. The Louisiana State University study consisted of a significantly larger plant than our study and benefited from economies of scale. When the plant size in our study is scaled up to similar size as in the Louisiana State University study, cost of alcohol is then reduced to a range of $3.24/gal to $4.28/gal, which is comparable. Urea cost ranged from $307/MT to $428/MT, while the market price is around $480/MT.

  8. Vapor-liquid equilibria for an R134a/lubricant mixture: Measurements and equation-of-state modeling

    SciTech Connect (OSTI)

    Huber, M.L.; Holcomb, C.D.; Outcalt, S.L.; Elliott, J.R.

    2000-07-01

    The authors measured bubble point pressures and coexisting liquid densities for two mixtures of R-134a and a polyolester (POE) lubricant. The mass fraction of the lubricant was approximately 9% and 12%, and the temperature ranged from 280 K to 355 K. The authors used the Elliott, Suresh, and Donohue (ESD) equation of state to model the bubble point pressure data. The bubble point pressures were represented with an average absolute deviation of 2.5%. A binary interaction parameter reduced the deviation to 1.4%. The authors also applied the ESD model to other R-134a/POE lubricant data in the literature. As the concentration of the lubricant increased, the performance of the model deteriorated markedly. However, the use of a single binary interaction parameter reduced the deviations significantly.

  9. Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime

    SciTech Connect (OSTI)

    Ticknor, Christopher; Collins, Lee A.; Kress, Joel D.

    2015-08-04

    We present simulations of a four component mixture of HCNO with orbital free molecular dynamics (OFMD). These simulations were conducted for 5–200 eV with densities ranging between 0.184 and 36.8 g/cm3. We extract the equation of state from the simulations and compare to average atom models. We found that we only need to add a cold curve model to find excellent agreement. In addition, we studied mass transport properties. We present fits to the self-diffusion and shear viscosity that are able to reproduce the transport properties over the parameter range studied. We compare these OFMD results to models based on the Coulomb coupling parameter and one-component plasmas.

  10. Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration

    SciTech Connect (OSTI)

    Albers, Peter W.; Glenneberg, Jürgen; Refson, Keith; Parker, Stewart F.

    2014-04-28

    We have investigated the spectra of shock-frozen H{sub 2}O{sub 2}–H{sub 2}O mixtures across the full composition range 99.1%–0.0% H{sub 2}O{sub 2}. In contrast to literature reports, we find that intermediate compositions (30%–70% H{sub 2}O{sub 2}) freeze to a solid solution rather than phase separating, which only occurs on annealing to just below the melting point. We have fully characterised the dihydrate H{sub 2}O{sub 2}·2H{sub 2}O (48.6% H{sub 2}O{sub 2}) for the first time and shown that its spectrum can account for the features previously observed on the surface of a Au/TiO{sub 2} catalyst.

  11. Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime

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

    Ticknor, Christopher; Collins, Lee A.; Kress, Joel D.

    2015-08-04

    We present simulations of a four component mixture of HCNO with orbital free molecular dynamics (OFMD). These simulations were conducted for 5–200 eV with densities ranging between 0.184 and 36.8 g/cm3. We extract the equation of state from the simulations and compare to average atom models. We found that we only need to add a cold curve model to find excellent agreement. In addition, we studied mass transport properties. We present fits to the self-diffusion and shear viscosity that are able to reproduce the transport properties over the parameter range studied. We compare these OFMD results to models based onmore » the Coulomb coupling parameter and one-component plasmas.« less

  12. Nanophase Segregation in Binary Mixtures of a Bent-Core and a Rodlike Liquid-Crystal Molecule

    SciTech Connect (OSTI)

    Zhu, C.; Chen, D; Shen, Y; Jones, C; Glaser, M; Maclennan, J; Clark, N

    2010-01-01

    We studied mixtures of the achiral bent-core mesogen NOBOW 1,3-phenylene bis[4-(4-9-alkoxyphenyliminonetyl)benzoates] (P-9-O-PIMB) and the small, rodlike liquid crystal 8CB using high-resolution synchrotron x-ray diffraction, freeze fracture transmission electron microscopy, and differential scanning calorimetry. NOBOW and 8CB mix in an isotropic state at high temperatures but phase separate at lower temperatures when NOBOW transforms into the B4 phase and forms chiral helical nanofilaments. In pure NOBOW, the nanofilaments are close packed but at moderate 8CB concentrations, they are separated by nanosized gaps filled by 8CB. At higher concentrations of 8CB, macroscopic phase separation occurs.

  13. Deflagration to detonation transition in mixtures of alkane LNG/LPG constituents with O/sub 2//N/sub 2/

    SciTech Connect (OSTI)

    Lindstedt, R.P.; Michels, H.J.

    1988-04-01

    Deflagration to detonation transitions (DDT) of methane, methane/ethane, ethane, propane, and butane in mixtures with increasing dilution of nitrogen have been studied in a smooth 2'' id detonation tube with a length/diameter ratio of 220. The results obtained demonstrate the presence of two regimes of DDT depending on the reactivity of the mixture. The first regime displays rapid acceleration to a stable detonation, while the second regime contains a quasistable, strong deflagration of rapidly increasing duration with decreasing mixture reactivity. It is established that the order of DDT under the conditions employed follows the order of autoignition temperatures for the fuels considered. The conditional use of transition parameters for estimates of relative detonabilities based on a qualitative similarity between induction times and times to transition is demonstrated to hold only for the first transition regime.

  14. Rheology Of MonoSodium Titanate (MST) And Modified Mst (mMST) Mixtures Relevant To The Salt Waste Processing Facility

    SciTech Connect (OSTI)

    Koopman, D. C.; Martino, C. J.; Shehee, T. C.; Poirier, M. R.

    2013-07-31

    The Savannah River National Laboratory performed measurements of the rheology of suspensions and settled layers of treated material applicable to the Savannah River Site Salt Waste Processing Facility. Suspended solids mixtures included monosodium titanate (MST) or modified MST (mMST) at various solid concentrations and soluble ion concentrations with and without the inclusion of kaolin clay or simulated sludge. Layers of settled solids were MST/sludge or mMST/sludge mixtures, either with or without sorbed strontium, over a range of initial solids concentrations, soluble ion concentrations, and settling times.

  15. Repetitively pulsed VUV emitter pumped by a barrier discharge in a mixture of helium with heavy water (D{sub 2}O) vapour

    SciTech Connect (OSTI)

    Shuaibov, Aleksandr K; Minya, A I; Hrytsak, R V; Gomoki, Z T; Shevera, Igor' V

    2012-08-31

    A gas-discharge lamp based on a barrier discharge in a He - D{sub 2}O mixture at partial pressures p{sub D2O} = 0.04 - 0.33 kPa and p{sub He} = 10 - 60 kPa is studied. The emission spectrum of the discharge plasma contains mainly the A {yields} X and C {yields} X bands of OD hydroxyl ({lambda} = 144 - 160 nm). The intensities of these bands are optimised by varying the pressure and composition of working mixtures. (laser applications and other topics in quantum electronics)

  16. Chemical composition analysis and product consistency tests to support Enhanced Hanford Waste Glass Models. Results for the Augusta and October 2014 LAW Glasses

    SciTech Connect (OSTI)

    Fox, K. M.; Edwards, T. B.; Best, D. R.

    2015-07-07

    In this report, the Savannah River National Laboratory provides chemical analyses and Product Consistency Test (PCT) results for several simulated low activity waste (LAW) glasses (designated as the August and October 2014 LAW glasses) fabricated by the Pacific Northwest National Laboratory. The results of these analyses will be used as part of efforts to revise or extend the validation regions of the current Hanford Waste Treatment and Immobilization Plant glass property models to cover a broader span of waste compositions.

  17. Chemical composition analysis and product consistency tests to support enhanced Hanford waste glass models: Results for the January, March, and April 2015 LAW glasses

    SciTech Connect (OSTI)

    Fox, K. M.; Edwards, T. B.; Riley, W. T.; Best, D. R.

    2015-09-03

    In this report, the Savannah River National Laboratory provides chemical analyses and Product Consistency Test (PCT) results for several simulated low activity waste (LAW) glasses (designated as the January, March, and April 2015 LAW glasses) fabricated by the Pacific Northwest National Laboratory. The results of these analyses will be used as part of efforts to revise or extend the validation regions of the current Hanford Waste Treatment and Immobilization Plant glass property models to cover a broader span of waste compositions.

  18. 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

  19. 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.

  20. BRANCH?BASED MODEL FOR THE DIAMETERS OF THE PULMONARY AIRWAYS: ACCOUNTING FOR DEPARTURES FROM SELF?CONSISTENCY AND REGISTRATION ERRORS

    SciTech Connect (OSTI)

    Neradilek, Moni Blazej; Polissar, Nayak; Einstein, Daniel R.; Glenny, Robb W.; Minard, Kevin R.; Carson, James P.; Jiao, Xiangmin; Jacob, Rick E.; Cox, Timothy C.; Postlewait, Ed; Corley, Richard A.

    2012-06-01

    We examine a previously published branch-based approach to modeling airway diameters that is predicated on the assumption of self-consistency across all levels of the tree. We mathematically formulate this assumption, propose a method to test it and develop a more general model to be used when the assumption is violated. We discuss the effect of measurement error on the estimated models and propose methods that account for it. The methods are illustrated on data from MRI and CT images of silicone casts of two rats, two normal monkeys and one ozone-exposed monkey. Our results showed substantial departures from self-consistency in all five subjects. When departures from selfconsistency exist we do not recommend using the self-consistency model, even as an approximation, as we have shown that it may likely lead to an incorrect representation of the diameter geometry. Measurement error has an important impact on the estimated morphometry models and needs to be accounted for in the analysis.

  1. GENERATION, TRANSPORT AND DEPOSITION OF TUNGSTEN-OXIDE AEROSOLS AT 1000 C IN FLOWING AIR-STEAM MIXTURES.

    SciTech Connect (OSTI)

    GREENE,G.A.; FINFROCK,C.C.

    2001-10-01

    Experiments were conducted to measure the rates of oxidation and vaporization of pure tungsten rods in flowing air, steam and air-steam mixtures in laminar flow. Also measured were the downstream transport of tungsten-oxide condensation aerosols and their region of deposition, including plateout in the superheated flow tube, rainout in the condenser and ambient discharge which was collected on an array of sub-micron aerosol filters. The nominal conditions of the tests, with the exception of the first two tests, were tungsten temperatures of 1000 C, gas mixture temperatures of 200 C and wall temperatures of 150 C to 200 C. It was observed that the tungsten oxidation rates were greatest in all air and least in all steam, generally decreasing non-linearly with increasing steam mole fraction. The tungsten oxidation rates in all air were more than five times greater than the tungsten oxidation rates in all steam. The tungsten vaporization rate was zero in all air and increased with increasing steam mole fraction. The vaporization rate became maximum at a steam mole fraction of 0.85 and decreased thereafter as the steam mole fraction was increased to unity. The tungsten-oxide was transported downstream as condensation aerosols, initially flowing upwards from the tungsten rod through an 18-inch long, one-inch diameter quartz tube, around a 3.5-inch radius, 90{sup o} bend and laterally through a 24-inch horizontal run. The entire length of the quartz glass flow path was heated by electrical resistance clamshell heaters whose temperatures were individually controlled and measured. The tungsten-oxide plateout in the quartz tube was collected, nearly all of which was deposited at the end of the heated zone near the entrance to the condenser which was cold. The tungsten-oxide which rained out in the condenser as the steam condensed was collected with the condensate and weighed after being dried. The aerosol smoke which escaped the condenser was collected on the sub-micron filter assemblies. There was no aerosol generation for the case of all air, so the plateout, condensate and smoke were all zero. For the case of all steam, there was very little plateout in the superheated regions (several percent) and the rest of the aerosol was collected in the condensate from the condenser. There was no smoke discharge into the filters. For the experiments with intermediate air-steam fractions, there was some aerosol plateout, considerable aerosol in the condensate and aerosol smoke discharged from the condenser with the escaping air.

  2. The gasification of coal-peat and coal-wood chip mixtures in the University of Minnesota, two-stage coal gasifier: Final report

    SciTech Connect (OSTI)

    Lewis, R.P.

    1986-12-01

    The technical feasibility of gasifying coal-peat and coal-wood chip mixtures with the University of Minnesota, Duluth Campus commercially technology two-stage coal gasifier was demonstrated during a series of experimental tests. Three types of processed peat products were mixed with coal and gasified. The three peat products were: peat briquettes, peat pellets and sod peat. The best peat product for gasification and handling was found to be peat pellets with a diameter of 7/8 inch and a length of .75 to 2 inches. A mixture of 65% coal and 35% peat pellets was found to cause no loss in gasifier efficiency and no operational problems. However, there was found to be no economic advantage in using coal-peat mixtures. The very limited testing performed with coal-wood chip mixtures indicated that the wood chips would be difficult to handle with the coal handling-equipment and there would be no economic advantage in using wood chips. 3 refs., 4 figs., 6 tabs.

  3. Accelerated screening methods for determining chemical and thermal stability of refreigerant-lubricant mixtures. Part II: Experimental comparison and verification of methods. Final report, volume I

    SciTech Connect (OSTI)

    Kauffman, R.

    1995-09-01

    The research reported herein was performed to develop an accelerated screening method for determining the chemical and thermal stabilities of refrigerant/lubricant mixtures. The developed screening method was designed to be safe and to produce accelerated stability rankings that are in agreement with the rankings determined by the current test, Sealed Glass Tube Method to Test the Chemical Stability of Material for Use Within Refrigerant Systems, ANSI/ASHRAE Method 97-1989. The accelerated screening test developed was designed to be independent of refrigerant and lubricant compositions and to be used with a wide variety of construction materials. The studied refrigerants included CFC-11, CFC-12, HCFC-22, HFC-134a, and HFC-32/HFC-134a (zeotrope 30:70 by weight). The studied lubricants were selected from the chemical classes of mineral oil, alkylbenzene oil, polyglycols, and polyolesters. The work reported herein was performed in three phases. In the first phase, previously identified thermal analytical techniques were evaluated for development into an accelerated screening method for refrigerant/lubricant mixtures. The identified thermal analytical techniques used in situ measurements of color, temperature, or conductivity to monitor the degradation of the heated refrigerant/lubricant mixtures. The identified thermal analytical techniques also used catalysts such as ferric fluoride to accelerate the degradation of the heated refrigerant/lubricant mixtures. The thermal analytical technique employing in situ conductivity measurements was determined to be the most suitable for development into an accelerated screening method.

  4. Study of the dielectric breakdown properties of hot SF{sub 6}–CF{sub 4} mixtures at 0.01–1.6 MPa

    SciTech Connect (OSTI)

    Li, Xingwen; Zhao, Hu; Jia, Shenli; Murphy, Anthony B.

    2013-08-07

    The dielectric breakdown properties of SF{sub 6}–CF{sub 4} mixtures were investigated at different ratios of SF{sub 6}, 0.01–1.6 MPa, and gas temperatures up to 3000 K. Initially, the equilibrium compositions of SF{sub 6}–CF{sub 4} mixtures were calculated by minimizing the Gibbs free energy under the assumptions of local thermodynamic and chemical equilibrium. Then the electron energy distribution function was obtained based on those data by solving the Boltzmann equation under the zero-dimensional two-term spherical harmonic approximation. Finally, the critical reduced electric field strength (E/N){sub cr} of SF{sub 6}–CF{sub 4} mixtures, which is defined as the value for which total ionization reaction is equal to total attachment reaction, were determined and analyzed. The results confirm the superior breakdown properties of pure SF{sub 6} at relatively low gas temperatures. However, for higher gas temperatures (i.e., T > 2200 K at 0.4 MPa), the (E/N){sub cr} in SF{sub 6}–CF{sub 4} mixtures are obviously higher than that in pure SF{sub 6} and the values of (E/N){sub cr} increase with the reduction of the ratio of SF{sub 6}.

  5. Dielectric breakdown properties of SF{sub 6}-N{sub 2} mixtures at 0.01-1.6 MPa and 300-3000 K

    SciTech Connect (OSTI)

    Zhao Hu; Li Xingwen; Jia Shenli; Murphy, Anthony B.

    2013-04-14

    The dielectric breakdown properties of SF{sub 6}-N{sub 2} mixtures were investigated at different concentrations of N{sub 2}, 0.01-1.6 MPa, and 300-3000 K. The equilibrium compositions of different SF{sub 6}-N{sub 2} mixtures at several gas pressures and temperatures up to 3000 K were first calculated by minimizing the Gibbs free energy under the assumptions of local thermodynamic and chemical equilibrium. The electron energy distribution function was then obtained using the composition data by Boltzmann equation analysis. It was found that adding N{sub 2} to SF{sub 6} gas can markedly reduce the kinetic energy of electrons at relatively high gas temperatures, which enhances the dielectric field strength. Finally, the critical reduced electric field (E/N){sub cr}, defined as the value for which ionization is equal to attachment, of hot SF{sub 6}-N{sub 2} mixtures was determined. The results indicate that in the gas temperature range around 2000-3000 K, increasing the concentration of N{sub 2} effectively enhances the (E/N){sub cr} of SF{sub 6}-N{sub 2} mixtures, and the (E/N){sub cr} of SF{sub 6}-N{sub 2} mixtures at a wide range of concentrations of N{sub 2} (5%, 50%, and 95%) are all higher than that of pure SF{sub 6} gas. Further, this trend exists at all the gas pressures considered (0.01-1.6 MPa).

  6. Determination, correlation, and mechanistic interpretation of effects of hydrogen addition on laminar flame speeds of hydrocarbon–air mixtures

    SciTech Connect (OSTI)

    Tang, C. L.; Huang, Z. H.; Law, C. K.

    2010-08-30

    The stretch-affected propagation speeds of expanding spherical flames of n-butane–air mixtures with hydrogen addition were measured at atmospheric pressure and subsequently processed through a nonlinear regression analysis to yield the stretch-free laminar flame speeds. Based on a hydrogen addition parameter (RH) and an effective fuel equivalence ratio (?F), these laminar flame speeds were found to increase almost linearly with RH, for ?F between 0.6 and 1.4 and RHRH from 0 to 0.5, with the slope of the variation assuming a minimum around stoichiometry. These experimental results also agree well with computed values using a detailed reaction mechanism. Furthermore, a mechanistic investigation aided by sensitivity analysis identified that kinetic effects through the global activation energy, followed by thermal effects through the adiabatic flame temperature, have the most influence on the increase in the flame speeds and the associated linear variation with RH due to hydrogen addition. Nonequidiffusion effects due to the high mobility of hydrogen, through the global Lewis number, have the least influence. Further calculations for methane, ethene, and propane as the fuel showed similar behavior, leading to possible generalization of the phenomena and correlation.

  7. Heat Capacity Uncertainty Calculation for the Eutectic Mixture of Biphenyl/Diphenyl Ether Used as Heat Transfer Fluid: Preprint

    SciTech Connect (OSTI)

    Gomez, J. C.; Glatzmaier, G. C.; Mehos, M.

    2012-09-01

    The main objective of this study was to calculate the uncertainty at 95% confidence for the experimental values of heat capacity of the eutectic mixture of biphenyl/diphenyl ether (Therminol VP-1) determined from 300 to 370 degrees C. Twenty-five samples were evaluated using differential scanning calorimetry (DSC) to obtain the sample heat flow as a function of temperature. The ASTM E-1269-05 standard was used to determine the heat capacity using DSC evaluations. High-pressure crucibles were employed to contain the sample in the liquid state without vaporizing. Sample handling has a significant impact on the random uncertainty. It was determined that the fluid is difficult to handle, and a high variability of the data was produced. The heat capacity of Therminol VP-1 between 300 and 370 degrees C was measured to be equal to 0.0025T+0.8672 with an uncertainty of +/- 0.074 J/g.K (3.09%) at 95% confidence with T (temperature) in Kelvin.

  8. Characterization of direct current He-N{sub 2} mixture plasma using optical emission spectroscopy and mass spectrometry

    SciTech Connect (OSTI)

    Flores, O.; Castillo, F.; Martinez, H.; Villa, M.; Reyes, P. G.; Villalobos, S.; Facultad de Ingeniería, Universidad Nacional Autónoma de México, México D.F.

    2014-05-15

    This study analyses the glow discharge of He and N{sub 2} mixture at the pressure of 2.0?Torr, power of 10?W, and flow rate of 16.5?l/min, by using optical emission spectroscopy and mass spectrometry. The emission bands were measured in the wavelength range of 200–1100?nm. The principal species observed were N{sub 2}{sup +} (B{sup 2}?{sup +}{sub u}?X{sup 2}?{sup +}{sub g}), N{sub 2} (C{sup 3}?{sub u}?B{sup 3}?{sub g}), and He, which are in good agreement with the results of mass spectrometry. Besides, the electron temperature and ion density were determined by using a double Langmuir probe. Results indicate that the electron temperature is in the range of 1.55–2.93?eV, and the electron concentration is of the order of 10{sup 10}?cm{sup ?3}. The experimental results of electron temperature and ion density for pure N{sub 2} and pure He are in good agreement with the values reported in the literature.

  9. Demonstration of a Piston Plug feed System for Feeding Coal/Biomass Mixtures across a Pressure Gradient for Application to a Commercial CBTL System

    SciTech Connect (OSTI)

    Santosh Gangwal

    2011-06-30

    Producing liquid transportation fuels and power via coal and biomass to liquids (CBTL) and integrated gasification combined cycle (IGCC) processes can significantly improve the nation's energy security. The Energy Independence and Security Act of 2007 mandates increasing renewable fuels nearly 10-fold to >2.3 million barrels per day by 2022. Coal is abundantly available and coal to liquids (CTL) plants can be deployed today, but they will not become sustainable without large scale CO{sub 2} capture and storage. Co-processing of coal and biomass in CBTL processes in a 60 to 40 ratio is an attractive option that has the potential to produce 4 million barrels of transportation fuels per day by 2020 at the same level of CO{sub 2} emission as petroleum. In this work, Southern Research Institute (Southern) has made an attempt to address one of the major barriers to the development of large scale CBTL processes - cost effective/reliable dry-feeding of coal-biomass mixtures into a high pressure vessel representative of commercial entrained-flow gasifiers. Present method for dry coal feeding involves the use of pressurized lock-hopper arrangements that are not only very expensive with large space requirements but also have not been proven for reliably feeding coal-biomass mixtures without the potential problems of segregation and bridging. The project involved the development of a pilot-scale 250 lb/h high pressure dry coal-biomass mixture feeder provided by TKEnergi and proven for feeding biomass at a scale up to 6 ton/day. The aim of this project is to demonstrate cost effective feeding of coal-biomass mixtures (50:50 to 70:30) made from a variety of coals (bituminous, lignite) and biomass (wood, corn stover, switch grass). The feeder uses a hydraulic piston-based approach to produce a series of plugs of the mixture that act as a seal against high back-pressure of the gasification vessel in to which the mixture is being fed. The plugs are then fed one by one via a plug breaker into the high pressure gasification vessel. A number of runs involving the feeding of coal and biomass mixtures containing 50 to 70 weight % coal into a high pressure gasification vessel simulator have shown that plugs of sufficient density can be formed to provide a seal against pressures up to 450 psig if homogeneity of the mixture can be maintained. However, the in-homogeneity of coal-biomass mixtures can occur during the mixing process because of density, particle size and moisture differences. Also, the much lower compressibility of coal as opposed to biomass can contribute to non-uniform plug formation which can result in weak plugs. Based on present information, the piston plug feeder offered marginal economic advantages over lock-hoppers. The results suggest a modification to the piston feeder that can potentially seal against pressure without the need for forming plugs. This modified design could result in lower power requirements and potentially better economics.

  10. Overview of the Special Issue: A Multi-Model Framework to Achieve Consistent Evaluation of Climate Change Impacts in the United States

    SciTech Connect (OSTI)

    Waldhoff, Stephanie T.; Martinich, Jeremy; Sarofim, Marcus; DeAngelo, B. J.; McFarland, Jim; Jantarasami, Lesley; Shouse, Kate C.; Crimmins, Allison; Ohrel, Sara; Li, Jia

    2015-07-01

    The Climate Change Impacts and Risk Analysis (CIRA) modeling exercise is a unique contribution to the scientific literature on climate change impacts, economic damages, and risk analysis that brings together multiple, national-scale models of impacts and damages in an integrated and consistent fashion to estimate climate change impacts, damages, and the benefits of greenhouse gas (GHG) mitigation actions in the United States. The CIRA project uses three consistent socioeconomic, emissions, and climate scenarios across all models to estimate the benefits of GHG mitigation policies: a Business As Usual (BAU) and two policy scenarios with radiative forcing (RF) stabilization targets of 4.5 W/m2 and 3.7 W/m2 in 2100. CIRA was also designed to specifically examine the sensitivity of results to uncertainties around climate sensitivity and differences in model structure. The goals of CIRA project are to 1) build a multi-model framework to produce estimates of multiple risks and impacts in the U.S., 2) determine to what degree risks and damages across sectors may be lowered from a BAU to policy scenarios, 3) evaluate key sources of uncertainty along the causal chain, and 4) provide information for multiple audiences and clearly communicate the risks and damages of climate change and the potential benefits of mitigation. This paper describes the motivations, goals, and design of the CIRA modeling exercise and introduces the subsequent papers in this special issue.

  11. Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations

    SciTech Connect (OSTI)

    Mei, Donghai; Neurock, Matthew; Smith, C Michael

    2009-10-22

    The kinetics for the selective hydrogenation of acetylene-ethylene mixtures over model Pd(111) and bimetallic Pd-Ag alloy surfaces were examined using first principles based kinetic Monte Carlo (KMC) simulations to elucidate the effects of alloying as well as process conditions (temperature and hydrogen partial pressure). The mechanisms that control the selective and unselective routes which included hydrogenation, dehydrogenation and C-?C bond breaking pathways were analyzed using first-principle density functional theory (DFT) calculations. The results were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces. The lateral interactions between coadsorbates that occur through-surface and through-space were estimated using DFT-parameterized bond order conservation and van der Waal interaction models respectively. The simulation results show that the rate of acetylene hydrogenation as well as the ethylene selectivity increase with temperature over both the Pd(111) and the Pd-Ag/Pd(111) alloy surfaces. The selective hydrogenation of acetylene to ethylene proceeds via the formation of a vinyl intermediate. The unselective formation of ethane is the result of the over-hydrogenation of ethylene as well as over-hydrogenation of vinyl to form ethylidene. Ethylidene further hydrogenates to form ethane and dehydrogenates to form ethylidyne. While ethylidyne is not reactive, it can block adsorption sites which limit the availability of hydrogen on the surface and thus act to enhance the selectivity. Alloying Ag into the Pd surface decreases the overall rated but increases the ethylene selectivity significantly by promoting the selective hydrogenation of vinyl to ethylene and concomitantly suppressing the unselective path involving the hydrogenation of vinyl to ethylidene and the dehydrogenation ethylidene to ethylidyne. This is consistent with experimental results which suggest only the predominant hydrogenation path involving the sequential addition of hydrogen to form vinyl and ethylene exists over the Pd-Ag alloys. Ag enhances the desorption of ethylene and hydrogen from the surface thus limiting their ability to undergo subsequent reactions. The simulated apparent activation barriers were calculated to be 32-44 kJ/mol on Pd(111) and 26-31 kJ/mol on Pd-Ag/Pd(111) respectively. The reaction was found to be essentially first order in hydrogen over Pd(111) and Pd-Ag/Pd(111) surfaces. The results reveal that increases in the hydrogen partial pressure increase the activity but decrease ethylene selectivity over both Pd and Pd-Ag/Pd(111) surfaces. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  12. Silicon etch using SF{sub 6}/C{sub 4}F{sub 8}/Ar gas mixtures

    SciTech Connect (OSTI)

    Bates, Robert L.; Stephan Thamban, P. L.; Goeckner, Matthew J.; Overzet, Lawrence J.

    2014-07-01

    While plasmas using mixtures of SF{sub 6}, C{sub 4}F{sub 8}, and Ar are widely used in deep silicon etching, very few studies have linked the discharge parameters to etching results. The authors form such linkages in this report. The authors measured the optical emission intensities of lines from Ar, F, S, SF{sub x}, CF{sub 2}, C{sub 2}, C{sub 3}, and CS as a function of the percentage C{sub 4}F{sub 8} in the gas flow, the total gas flow rate, and the bias power. In addition, the ion current density and electron temperature were measured using a floating Langmuir probe. For comparison, trenches were etched of various widths and the trench profiles (etch depth, undercut) were measured. The addition of C{sub 4}F{sub 8} to an SF{sub 6}/Ar plasma acts to reduce the availability of F as well as increase the deposition of passivation film. Sulfur combines with carbon in the plasma efficiently to create a large optical emission of CS and suppress optical emissions from C{sub 2} and C{sub 3}. At low fractional flows of C{sub 4}F{sub 8}, the etch process appears to be controlled by the ion flux more so than by the F density. At large C{sub 4}F{sub 8} fractional flows, the etch process appears to be controlled more by the F density than by the ion flux or deposition rate of passivation film. CF{sub 2} and C{sub 2} do not appear to cause deposition from the plasma, but CS and other carbon containing molecules as well as ions do.

  13. RESEARCH & DEVELOPMENT TO PREPARE AND CHARACTERIZE ROBUST COAL/BIOMASS MIXTURES FOR DIRECT CO-FEEDING INTO GASIFICATION SYSTEMS

    SciTech Connect (OSTI)

    Felix, Larry; Farthing, William; Hoekman, S. Kent

    2014-12-31

    This project was initiated on October 1, 2010 and utilizes equipment and research supported by the Department of Energy, National Energy Technology Laboratory, under Award Number DE- FE0005349. It is also based upon previous work supported by the Department of Energy, National Energy Technology Laboratory, under Award Numbers DOE-DE-FG36-01GOl1082, DE-FG36-02G012011 or DE-EE0000272. The overall goal of the work performed was to demonstrate and assess the economic viability of fast hydrothermal carbonization (HTC) for transforming lignocellulosic biomass into a densified, friable fuel to gasify like coal that can be easily blended with ground coal and coal fines and then be formed into robust, weather-resistant pellets and briquettes. The specific objectives of the project include: • Demonstration of the continuous production of a uniform densified and formed feedstock from loblolly pine (a lignocellulosic, short rotation woody crop) in a hydrothermal carbonization (HTC) process development unit (PDU). • Demonstration that finely divided bituminous coal and HTC loblolly pine can be blended to form 90/10 and 70/30 weight-percent mixtures of coal and HTC biomass for further processing by pelletization and briquetting equipment to form robust weather resistant pellets and/or briquettes suitable for transportation and long term storage. • Characterization of the coal-biomass pellets and briquettes to quantify their physical properties (e.g. flow properties, homogeneity, moisture content, particle size and shape), bulk physical properties (e.g. compressibility, heat transfer and friability) and assess their suitability for use as fuels for commercially-available coal gasifiers. • Perform economic analyses using Aspen-based process simulations to determine the costs for deploying and operating HTC processing facilities for the production of robust coal/biomass fuels suitable for fueling commercially-available coal-fired gasifiers. This Final Project Scientific/Technical Report discusses and documents the project work required to meet each of these objectives.

  14. Improved methods for achieving the equilibrium number of phases in mixtures suitable for use in battery electrodes e. g. , for lithiating FeS/sub 2/

    DOE Patents [OSTI]

    Guidotti, R.A.

    1986-06-10

    A method is disclosed for preparing lithiated, particulate FeS/sub 2/ useful as a catholyte material in a lithium thermal battery, whereby the latter's voltage regulation properties are improved. The method comprises admixing FeS/sub 2/ and an amount of a lithium-containing compound, whereby the resultant total composition falls in an invariant region of the metallurgical phase diagram of its constituent components. Said lithium-containing compound and FeS/sub 2/ are admixed together with a solid electrolyte compatible with said catholyte, and the mixture is heated at a temperature above the melting point of said electrolyte and at which said mixture reaches its thermodynamic equilibrium number of phases.

  15. Methods for achieving the equilibrium number of phases in mixtures suitable for use in battery electrodes, e.g., for lithiating FeS.sub.2

    DOE Patents [OSTI]

    Guidotti, Ronald A.

    1988-01-01

    In a method for preparing lithiated, particulate FeS.sub.2 useful as a catholyte material in a lithium thermal battery, whereby the latter's voltage regulation properties are improved, comprising admixing FeS.sub.2 and an amount of a lithium-containing compound whereby the resultant total composition falls in an invariant region of the metallurgical phase diagram of its constituent components, an improvement comprises admixing said lithium-containing compound and FeS.sub.2 together with a solid electrolyte compatible with said catholyte, and heating the mixture at a temperature above the melting point of said electrolyte and at which said mixture reaches its thermodynamic equilibrium number of phases.

  16. The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

    SciTech Connect (OSTI)

    Myint, P. C.; Hao, Y.; Firoozabadi, A.

    2015-03-27

    Thermodynamic property calculations of mixtures containing carbon dioxide (CO2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO2 activity coefficient model by Duan and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO2, pure water, and both CO2-rich and aqueous (H2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H2O-CO2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.

  17. A comparison of the heat transfer and pressure drop performance of R-134a-lubricant mixtures in different diameter smooth tubes and micro-fin tubes

    SciTech Connect (OSTI)

    Eckels, S.J.; Doerr, T.M.; Pate, M.B.

    1998-10-01

    The average heat transfer coefficients and pressure drops during evaporation and condensation are reported for mixtures of R-134a and an ester lubricant in tubes of 12.7 mm (1/2 in.) outer diameter. The objective of this paper is to evaluate the performance of the R-134a-lubricant mixtures in these tubes and determine the performance benefits of the micro-fin tube. The performance benefits of the tubes with 12.7 mm (1/2 in.) outer diameter are compared to those of smaller tubes with 9.52 mm (3/8 in.) outer diameter. The lubricant used was a 169 SUS penta erythritol ester mixed-acid lubricant. The lubricant concentration was varied from 0--5.1% in the mixture. The average heat transfer coefficients in the 12.7 mm (1/2 in.) micro-fin tube were 50--150% higher than those for the 12.7 mm (1/2 in.) smooth tube, while pressure drops in the micro-fin tube were 5% to 50% higher than in the smooth tube. The addition of lubricant degraded the average heat transfer coefficients in all cases except during evaporation at low lubricant concentrations. Pressure drops were always increased with the addition of lubricant. The experimental results also indicate that tube diameter has some effect on the performance benefits of the micro-fin tube over that of the smooth tube.

  18. An experimental investigation of ethylene/O{sub 2}/diluent mixtures: Laminar flame speeds with preheat and ignition delays at high pressures

    SciTech Connect (OSTI)

    Kumar, Kamal; Mittal, Gaurav; Sung, Chih-Jen [Department of Mechanical and Aerospace Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States); Law, Chung K. [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States)

    2008-05-15

    The atmospheric pressure laminar flame speeds of premixed ethylene/O{sub 2}/N{sub 2} mixtures were experimentally measured over equivalence ratios ranging from 0.5 to 1.4 and mixture preheat temperatures varying from 298 to 470 K in a counterflow configuration. Ignition delay measurements were also conducted for ethylene/O{sub 2}/N{sub 2}/Ar mixtures using a rapid compression machine at compressed pressures from 15 to 50 bar and in the compressed temperature range from 850 to 1050 K. The experimental laminar flame speeds and ignition delays were then compared to the computed values using two existing chemical kinetic mechanisms. Results show that while the laminar flame speeds are reasonably predicted at room temperature conditions, the discrepancy becomes larger with increasing preheat temperature. A comparison of experimental and computational ignition delay times was also conducted and discussed. Sensitivity analysis further shows that the ignition delay is highly sensitive to the reactions of the vinyl radical with molecular oxygen. The reaction of ethylene with the HO{sub 2} radical was also found to be important for autoignition under the current experimental conditions. (author)

  19. Probability density function treatment of turbulence/chemistry interactions during the ignition of a temperature-stratified mixture for application to HCCI engine modeling

    SciTech Connect (OSTI)

    Bisetti, Fabrizio; Chen, J.-Y.; Hawkes, Evatt R.; Chen, Jacqueline H.

    2008-12-15

    Homogeneous charge compression ignition (HCCI) engine technology promises to reduce NO{sub x} and soot emissions while achieving high thermal efficiency. Temperature and mixture stratification are regarded as effective means of controlling the start of combustion and reducing the abrupt pressure rise at high loads. Probability density function methods are currently being pursued as a viable approach to modeling the effects of turbulent mixing and mixture stratification on HCCI ignition. In this paper we present an assessment of the merits of three widely used mixing models in reproducing the moments of reactive scalars during the ignition of a lean hydrogen/air mixture ({phi}=0.1, p=41atm, and T=1070 K) under increasing temperature stratification and subject to decaying turbulence. The results from the solution of the evolution equation for a spatially homogeneous joint PDF of the reactive scalars are compared with available direct numerical simulation (DNS) data [E.R. Hawkes, R. Sankaran, P.P. Pebay, J.H. Chen, Combust. Flame 145 (1-2) (2006) 145-159]. The mixing models are found able to quantitatively reproduce the time history of the heat release rate, first and second moments of temperature, and hydroxyl radical mass fraction from the DNS results. Most importantly, the dependence of the heat release rate on the extent of the initial temperature stratification in the charge is also well captured. (author)

  20. Two-phase frictional pressure drop of R-134a and R-410A refrigerant-oil mixtures in straight tubes and U-type wavy tubes

    SciTech Connect (OSTI)

    Chen, Ing Youn; Wu, Yu-Shi; Chang, Yu-Juei; Wang, Chi-Chuan

    2007-02-15

    This study presents single-phase and two-phase pressure drop data for R-134a/oil mixture flowing in a wavy tube with inner diameter of D=5.07mm and curvature ratio 2R/D=5.18 and R-410A/oil mixture flowing in a wavy tube of D=3.25mm and 2R/D=3.91. Both mixtures have oil concentration C=0%, 1%, 3% and 5% for the tests. The ratio of frictional factor between U-bend in wavy tube and straight tube (f{sub C}/f{sub S}) is about 3.5 for Re<2500 and is approximate 2.5 for Re=3500-25,000 for oil and liquid R-134a mixture flowing in the 5.07mm diameter wavy tube. The influence of oil concentration on single-phase friction factor is negligible, provided that the properties are based on the mixture of lubricant and refrigerant. The ratio between two-phase pressure gradients of U-bend and straight tube is about 2.5-3.5. This ratio is increased with oil concentration and vapor quality. The influence of oil is augmented at a higher mass flux for liquid spreading around the periphery at an annular flow pattern. Moreover, the influence of lubricant becomes more evident of a U-bend configuration. This is associated the induced swirled flow motion and an early change of flow pattern from stratified to annular flow pattern. The frictional two-phase multiplier for straight tube can be fairly correlated by using the Chisholm correlation for the data having Martinelli parameter X between 0.05 and 1.0. Fridel correlation also shows a good agreement with a mean deviation of 17.6% to all the straight tube data. For the two-phase pressure drop in U-bend, the revised Geary correlation agrees very well with the R-134a and R-410A oil-refrigerant data with a mean deviation of 16.4%. (author)

  1. Toward a self-consistent model of the interaction between an ultra-intense, normally incident laser pulse with an overdense plasma

    SciTech Connect (OSTI)

    Debayle, A.; ETSI Aeronáuticos. Universidad Politécnica de Madrid, Madrid 28040 ; Sanz, J.; Gremillet, L.; Mima, K.

    2013-05-15

    Following a recent work by Sanz et al. [Phys. Rev. E 85, 046411 (2012)], we elaborate upon a one-dimensional model describing the interaction between an ultra-intense, normally incident laser pulse and an overdense plasma. The analytical solutions of the reflected laser field, the electrostatic field, and the plasma surface oscillation are obtained within the cold-fluid approximation. The high-order harmonic spectrum is calculated from the exact solution of the plasma surface oscillations. In agreement with particle-in-cell simulations, two regimes of harmonic generation are predicted: for moderately relativistic laser intensities, or high plasma densities, the harmonic spectrum is determined by the discontinuity in the derivative of the reflected field when the electron plasma boundary oscillates across the fixed ion boundary. For higher intensities, the electron plasma boundary is confined inside the ion region and oscillates at relativistic velocities, giving rise to a train of reflected attosecond pulses. In both cases, the harmonic spectrum obeys an asymptotic ω{sup −4} scaling. The acceleration of electrons and the related laser absorption efficiency are computed by a test particle method. The model self-consistently reproduces the transition between the “anomalous skin effect” and the “J × B” heating predicted by particle-in-cell simulations. Analytical estimates of the different scalings are presented.

  2. Structure of Rhodococcus equi virulence-associated protein B (VapB) reveals an eight-stranded antiparallel ?-barrel consisting of two Greek-key motifs

    SciTech Connect (OSTI)

    Geerds, Christina; Wohlmann, Jens; Haas, Albert; Niemann, Hartmut H.

    2014-06-18

    The structure of VapB, a member of the Vap protein family that is involved in virulence of the bacterial pathogen R. equi, was determined by SAD phasing and reveals an eight-stranded antiparallel ?-barrel similar to avidin, suggestive of a binding function. Made up of two Greek-key motifs, the topology of VapB is unusual or even unique. Members of the virulence-associated protein (Vap) family from the pathogen Rhodococcus equi regulate virulence in an unknown manner. They do not share recognizable sequence homology with any protein of known structure. VapB and VapA are normally associated with isolates from pigs and horses, respectively. To contribute to a molecular understanding of Vap function, the crystal structure of a protease-resistant VapB fragment was determined at 1.4 Å resolution. The structure was solved by SAD phasing employing the anomalous signal of one endogenous S atom and two bound Co ions with low occupancy. VapB is an eight-stranded antiparallel ?-barrel with a single helix. Structural similarity to avidins suggests a potential binding function. Unlike other eight- or ten-stranded ?-barrels found in avidins, bacterial outer membrane proteins, fatty-acid-binding proteins and lysozyme inhibitors, Vaps do not have a next-neighbour arrangement but consist of two Greek-key motifs with strand order 41238567, suggesting an unusual or even unique topology.

  3. On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamer

    SciTech Connect (OSTI)

    Georgescu, Ionu? Mandelshtam, Vladimir A.; Jitomirskaya, Svetlana

    2013-11-28

    Given a quantum many-body system, the Self-Consistent Phonons (SCP) method provides an optimal harmonic approximation by minimizing the free energy. In particular, the SCP estimate for the vibrational ground state (zero temperature) appears to be surprisingly accurate. We explore the possibility of going beyond the SCP approximation by considering the system Hamiltonian evaluated in the harmonic eigenbasis of the SCP Hamiltonian. It appears that the SCP ground state is already uncoupled to all singly- and doubly-excited basis functions. So, in order to improve the SCP result at least triply-excited states must be included, which then reduces the error in the ground state estimate substantially. For a multidimensional system two numerical challenges arise, namely, evaluation of the potential energy matrix elements in the harmonic basis, and handling and diagonalizing the resulting Hamiltonian matrix, whose size grows rapidly with the dimensionality of the system. Using the example of water hexamer we demonstrate that such calculation is feasible, i.e., constructing and diagonalizing the Hamiltonian matrix in a triply-excited SCP basis, without any additional assumptions or approximations. Our results indicate particularly that the ground state energy differences between different isomers (e.g., cage and prism) of water hexamer are already quite accurate within the SCP approximation.

  4. Chemical composition analysis and product consistency tests to support enhanced Hanford waste glass models. Results for the third set of high alumina outer layer matrix glasses

    SciTech Connect (OSTI)

    Fox, K. M.; Edwards, T. B.

    2015-12-01

    In this report, the Savannah River National Laboratory provides chemical analyses and Product Consistency Test (PCT) results for 14 simulated high level waste glasses fabricated by the Pacific Northwest National Laboratory. The results of these analyses will be used as part of efforts to revise or extend the validation regions of the current Hanford Waste Treatment and Immobilization Plant glass property models to cover a broader span of waste compositions. The measured chemical composition data are reported and compared with the targeted values for each component for each glass. All of the measured sums of oxides for the study glasses fell within the interval of 96.9 to 100.8 wt %, indicating recovery of all components. Comparisons of the targeted and measured chemical compositions showed that the measured values for the glasses met the targeted concentrations within 10% for those components present at more than 5 wt %. The PCT results were normalized to both the targeted and measured compositions of the study glasses. Several of the glasses exhibited increases in normalized concentrations (NCi) after the canister centerline cooled (CCC) heat treatment. Five of the glasses, after the CCC heat treatment, had NCB values that exceeded that of the Environmental Assessment (EA) benchmark glass. These results can be combined with additional characterization, including X-ray diffraction, to determine the cause of the higher release rates.

  5. A magnetohydrodynamic model of the M87 jet. II. Self-consistent quad-shock jet model for optical relativistic motions and particle acceleration

    SciTech Connect (OSTI)

    Nakamura, Masanori

    2014-04-20

    We describe a new paradigm for understanding both relativistic motions and particle acceleration in the M87 jet: a magnetically dominated relativistic flow that naturally produces four relativistic magnetohydrodynamic (MHD) shocks (forward/reverse fast and slow modes). We apply this model to a set of optical super- and subluminal motions discovered by Biretta and coworkers with the Hubble Space Telescope during 1994-1998. The model concept consists of ejection of a single relativistic Poynting jet, which possesses a coherent helical (poloidal + toroidal) magnetic component, at the remarkably flaring point HST-1. We are able to reproduce quantitatively proper motions of components seen in the optical observations of HST-1 with the same model we used previously to describe similar features in radio very long baseline interferometry observations in 2005-2006. This indicates that the quad relativistic MHD shock model can be applied generally to recurring pairs of super/subluminal knots ejected from the upstream edge of the HST-1 complex as observed from radio to optical wavelengths, with forward/reverse fast-mode MHD shocks then responsible for observed moving features. Moreover, we identify such intrinsic properties as the shock compression ratio, degree of magnetization, and magnetic obliquity and show that they are suitable to mediate diffusive shock acceleration of relativistic particles via the first-order Fermi process. We suggest that relativistic MHD shocks in Poynting-flux-dominated helical jets may play a role in explaining observed emission and proper motions in many active galactic nuclei.

  6. CONNECTING THE SUN AND THE SOLAR WIND: THE FIRST 2.5-DIMENSIONAL SELF-CONSISTENT MHD SIMULATION UNDER THE ALFVEN WAVE SCENARIO

    SciTech Connect (OSTI)

    Matsumoto, Takuma; Suzuki, Takeru Ken

    2012-04-10

    The solar wind emanates from the hot and tenuous solar corona. Earlier studies using 1.5-dimensional simulations show that Alfven waves generated in the photosphere play an important role in coronal heating through the process of nonlinear mode conversion. In order to understand the physics of coronal heating and solar wind acceleration together, it is important to consider the regions from photosphere to interplanetary space as a single system. We performed 2.5-dimensional, self-consistent magnetohydrodynamic simulations, covering from the photosphere to the interplanetary space for the first time. We carefully set up the grid points with spherical coordinates to treat the Alfven waves in the atmosphere with huge density contrast and successfully simulate the solar wind streaming out from the hot solar corona as a result of the surface convective motion. The footpoint motion excites Alfven waves along an open magnetic flux tube, and these waves traveling upward in the non-uniform medium undergo wave reflection, nonlinear mode conversion from Alfven mode to slow mode, and turbulent cascade. These processes lead to the dissipation of Alfven waves and acceleration of the solar wind. It is found that the shock heating by the dissipation of the slow-mode wave plays a fundamental role in the coronal heating process, whereas the turbulent cascade and shock heating drive the solar wind.

  7. Comparison of IUPAC k0 Values and Neutron Cross Sections to Determine a Self-consistent Set of Data for Neutron Activation Analysis

    SciTech Connect (OSTI)

    Firestone, Richard B; Revay, Zsolt

    2009-12-01

    Independent databases of nuclear constants for Neutron Activation Analysis (NAA) have been independently maintained by the physics and chemistry communities for many year. They contain thermal neturon cross sections s0, standardization values k0, and transition probabilities Pg. Chemistry databases tend to rely upon direct measurements of the nuclear constants k0 and Pg which are often published in chemistry journals while the physics databases typically include evaluated s0 and Pg data from a variety of experiments published mainly in physics journals. The IAEA/LBNL Evaluated Gamma-ray Activation File (EGAF) also contains prompt and delayed g-ray cross sections sg from Prompt Gamma-ray Activation Analysis (PGAA) measurements that can also be used to determine k0 and s0 values. As a result several independent databases of fundamental constants for NAA have evolved containing slightly different and sometimes discrepant results. An IAEA CRP for a Reference Database for Neutron Activation Analysis was established to compare these databases and investigate the possibilitiy of producing a self-consistent set of s0, k0, sg, and Pg values for NAA and other applications. Preliminary results of this IAEA CRP comparison are given in this paper.

  8. SU-E-T-96: Demonstration of a Consistent Method for Correcting Surface Dose Measurements Using Both Solid State and Ionization Chamber Detectors

    SciTech Connect (OSTI)

    Reynolds, T; Gerbi, B; Higgins, P

    2014-06-01

    Purpose: To compare the surface dose (SD) measured using a PTW 30-360 extrapolation chamber with different commonly used dosimeters (Ds): parallel plate ion chambers (ICs): RMI-449 (Attix), Capintec PS-033, PTW 30-329 (Markus) and Memorial; TLD chips (cTLD), TLD powder (pTLD), optically stimulated (OSLs), radiochromic (EXR2) and radiographic (EDR2) films, and to provide an intercomparison correction to Ds for each of them. Methods: Investigations were performed for a 6 MV x-ray beam (Varian Clinac 2300, 10x10 cm{sup 2} open field, SSD = 100 cm). The Ds were placed at the surface of the solid water phantom and at the reference depth dref=1.7cm. The measurements for cTLD, OSLs, EDR2 and EXR2 were corrected to SD using an extrapolation method (EM) indexed to the baseline PTW 30-360 measurements. A consistent use of the EM involved: 1) irradiation of three Ds stacked on top of each other on the surface of the phantom; 2) measurement of the relative dose value for each layer; and, 3) extrapolation of these values to zero thickness. An additional measurement was performed with externally exposed OSLs (eOSLs), that were rotated out of their protective housing. Results: All single Ds measurements overestimated the SD compared with the extrapolation chamber, except for Attix IC. The closest match to the true SD was measured with the Attix IC (? 0.1%), followed by pTLD (0.5%), Capintec (4.5%), Memorial (7.3%), Markus (10%), cTLD (11.8%), eOSL (12.8%), EXR2 (14%), EDR2 (14.8%) and OSL (26%). The EM method of correction for SD worked well for all Ds, except the unexposed OSLs. Conclusion: This EM cross calibration of solid state detectors with an extrapolation or Attix chamber can provide thickness corrections for cTLD, eOSLs, EXR2, and EDR2. Standard packaged OSLs were not found to be simply corrected.

  9. Hazardous and Corrosive Gas Production in the Radiolysis of Water/Organic Mixtures in Model TRU Waste

    SciTech Connect (OSTI)

    LaVerne, Jay A.

    2004-12-01

    Scope. The radiation chemistry of aqueous systems containing chlorinated hydrocarbons is investigated using a multi-pronged approach employing 60Co gamma ray and alpha particle irradiation experiments in conjunction with diffusion-kinetic modeling incorporating track structure simulations. The goal is to determine mechanisms, kinetics, and yields for the formation of potentially explosive gases and corrosive agents, such as H2 and HCl, respectively, in the radiolysis of water-organic mixtures. The information obtained is of a fundamental nature, but the radiation chemical systems studied are found throughout the DOE portfolio and are important in radioactive waste remediation and management. Program Highlights. Radiation-induced production of H2 and HCl from chlorinated hydrocarbons. 60Co gamma-radiolysis experiments and stochastic kinetic modeling have been used to investigated the radiation-induced yield of H2 and Cl- from aqueous solutions of 1,2-dichloroethane (1,2-DCE) and 1,1-dichloroethane (1,1-DCE) over the concentration range 1-80 mM. In deoxygenated solution, the yield of H2 from both 1,2-DCE and 1,1-DCE solutions decreases as the concentration of DCE is increased. The decrease in the H2 yield shows that the reaction of H atom with DCE does not lead to the production of H2. This observation is unexpected and reflects the reverse of the effect seen in the gas phase, where the reaction of H atom with 1,2-DCE and 1,1-DCE leads to the production of H2. The yield of Cl- from 1,2-DCE and 1,1-DCE solutions increases slightly from 2.8 ions/100eV to 3.6 over the concentration range 10-50 mM, demonstrating the increased competition of the DCE with intra-track processes. Comparison of the measured yields of Cl- with the predictions of stochastic kinetic modeling shows that the reactions of eaq- with 1,2-DCE and with 1,1-DCE are quantitative, and that the reaction of H atom with both DCEs leads to the production of Cl- (and Haq+). In aerated solution, the yield of Cl- from 1,2-DCE and from 1,1-DCE solutions is very significantly higher ({approx} x 3-4) than from deoxygenated solution. Furthermore, the observed yield is both dose and dose rate dependent. The mechanisms for Cl- production in aerated aqueous solutions of 1,2-DCE and of 1,1-DCE are currently under investigation. Rate coefficients for the reaction of eaq- and -OH with chlorinated hydrocarbons. There is considerable disagreement over the rate coefficients for the reaction of the primary radiation-produced reducing and oxidizing radicals from water, eaq- and -OH respectively, with 1,2-DCE and with 1,1-DCE. Electron pulse-radiolysis experiments monitoring the decay of eaq- have been used to measure the rate coefficients: 1,2 DCE eaq- + CH2Cl-CH2Cl ' CH2Cl-CH2- + Cl- k1 = 2.3 x 109 dm3 mole-1 s-1 1,1 DCE eaq- + CH3Cl-CHCl2 ' CH3-CHCl- + Cl- k2 = 3.5 x 109 dm3 mole-1 s-1 while competition kinetic experiments were employed to determine the rate coefficients: 1,2 DCE -OH + CH2Cl-CH2Cl ' CH2Cl-CHCl- + H2O k3 = 1.8 x 108 dm3 mole-1 s-1 1,1 DCE -OH + CH3Cl-CHCl2 ' CH3-CCl2- + H2O k4 = 1.1 x 108 dm3 mole-1 s-1 The values obtained are similar to those measured by Asmus and co-workers, but there is a significant discrepancy from the estimate of Getoff and co-workers for k1. Rate coefficient for the reaction of OH with thiocyanide ion. The rate coefficient for the reaction of the -OH radical with a chlorinated hydrocarbon is obtained by a competition experiment, in which the change in the radiation-induced yield of (SCN)2-- from an aqueous SCN- solution is monitored on the addition of the hydrocarbon. The mechanism for the radiation-induced formation of (SCN)2-- from a SCN- is complex and involves a number of equilibria. Careful electron pulse radiolysis experiments have been performed and analyzed, employing the full, complex reaction mechanism, to re-evaluated the rate coefficient for the fundamental reaction -OH + SCN- ' (HOSCN)-- k5 = 1.4 x 1010 dm3 mole-1 s-1 This reaction is central to the experimental determination of the rate coefficient of a solute with OH using the

  10. Numerical analysis of a mixture of Ar/NH{sub 3} microwave plasma chemical vapor deposition reactor

    SciTech Connect (OSTI)

    Li Zhi [School of Physics and Optoelectronic Engineering, Dalian University of Technology, Dalian 116024 (China); School of Science, University of Science and Technology Liaoning, Anshan 114051 (China); Zhao Zhen [Chemistry Department, Anshan Normal University, Anshan 114007 (China); School of Chemical Engineering, University of Science and Technology Liaoning, Anshan 114051 (China); Li Xuehui [School of Physics and Optoelectronic Engineering, Dalian University of Technology, Dalian 116024 (China); Physical Science and Technical College, Dalian University, Dalian 116622 (China)

    2012-06-01

    A two-dimensional fluid model has been used to investigate the properties of plasma in Ar/NH{sub 3} microwave electron cyclotron resonance discharge at low pressure. The electromagnetic field model solved by the three-dimensional Simpson method is coupled to a fluid plasma model. The finite difference method was employed to discrete the governing equations. 40 species (neutrals, radicals, ions, and electrons) are consisted in the model. In total, 75 electron-neutral, 43 electron-ion, 167 neutral-neutral, 129 ion-neutral, 28 ion-ion, and 90 3-body reactions are used in the model. According to the simulation, the distribution of the densities of the considered plasma species has been showed and the mechanisms of their variations have been discussed. It is found that the main neutrals (Ar*, Ar**, NH{sub 3}{sup *}, NH, H{sub 2}, NH{sub 2}, H, and N{sub 2}) are present at high densities in Ar/NH{sub 3} microwave electron cyclotron resonance discharge when the mixing ratio of Ar/NH{sub 3} is 1:1 at 20 Pa. The density of NH is more than that of NH{sub 2} atom. And NH{sub 3}{sup +} are the most important ammonia ions. But the uniformity of the space distribution of NH{sub 3}{sup +} is lower than the other ammonia ions.

  11. Kinetics of ignition of saturated hydrocarbons by nonequilibrium plasma: C{sub 2}H{sub 6} -to C{sub 5}H{sub 12}-containing mixtures

    SciTech Connect (OSTI)

    Kosareva, I.N.; Aleksandrova, N.L.; Kindyshevaa, S.V.; Starikovskaia, S.M.; Starikovskii, A.Yu.

    2009-01-15

    The kinetics of ignition in C{sub n}H{sub 2n+2}:O{sub 2}:Ar mixtures for n=2 to 5 has been studied experimentally and numerically after a high-voltage nanosecond discharge. The ignition delay time behind a reflected shock wave was measured with and without the discharge. It was shown that the initiation of the discharge with a specific deposited energy of 10-30 mJ/cm{sup 3} leads to an order of magnitude decrease in the ignition delay time. Discharge processes and following chain chemical reactions with energy release were simulated. The generation of atoms, radicals and excited and charged particles was numerically simulated using the measured time-resolved discharge current and electric field in the discharge phase. The calculated densities of the active particles were used as input data to simulate plasma-assisted ignition. The sensitivity of the results to variation in electron cross sections, reaction rates and radical composition was investigated. Good agreement was obtained between the calculated ignition delay times and the experimental data. The analysis of the simulation results showed that the effect of nonequilibrium plasma on the ignition delay is associated with faster development of chain reactions, due to atoms and radicals produced by the electron impact dissociation of molecules in the discharge phase. Finally, we studied the role of various hydrocarbon radicals in the plasma-assisted ignition of the mixtures under consideration. (author)

  12. TOPS Opacities: Opacities of mixtures (calculated by TOPS« using LEDCOP« elemental opacities) and LEDCOP« Astrophysical Opacities mixed by TOPS«) from Los Alamos National Laboratory (LANL)

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

    The LANL T-4 Group develops methods for and perform calculations of atomic structure, scattering cross sections, opacities, exotic atoms, and quantum and nonlinear optics, including effects of high energy density environments and interaction with external electromagnetic fields. The Opacity databases allow User chosen mixtures and/or elements and provide precalculated astrophysical mixtures.

    The Astrophysical Opacity data base contains opacity information for all elements from hydrogen to zinc, over a temperature range from 0.5 eV to 100 keV and a density range from 10-10 to 10+9 gm/cc. Every element has approximately 1500 (T-h) points, where T is the temperature and h is the electron degeneracy parameter, which characterizes the electron pressure of the plasma at the ion-plasma boundary. [Copied from LANL T-4 Opacity Web Page, Norman H. Magee, Jr. (T-4) and Robert E. H. Clark (X-CI), a Theoretical Self-Assessment Special Feature, May,1999. See LA-UR-99-336] (Specialized Interface)

  13. TOPS Opacities: Opacities of mixtures (calculated by TOPS« using LEDCOP« elemental opacities) and LEDCOP« Astrophysical Opacities mixed by TOPS«) from Los Alamos National Laboratory (LANL)

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

    The LANL T-4 Group develops methods for and perform calculations of atomic structure, scattering cross sections, opacities, exotic atoms, and quantum and nonlinear optics, including effects of high energy density environments and interaction with external electromagnetic fields. The Opacity databases allow User chosen mixtures and/or elements and provide precalculated astrophysical mixtures.

    The Astrophysical Opacity data base contains opacity information for all elements from hydrogen to zinc, over a temperature range from 0.5 eV to 100 keV and a density range from 10-10 to 10+9 gm/cc. Every element has approximately 1500 (T-h) points, where T is the temperature and h is the electron degeneracy parameter, which characterizes the electron pressure of the plasma at the ion-plasma boundary. [Copied from LANL T-4 Opacity Web Page, Norman H. Magee, Jr. (T-4) and Robert E. H. Clark (X-CI), a Theoretical Self-Assessment Special Feature, May,1999. See LA-UR-99-336] (Specialized Interface)

  14. ANALYTICAL METHOD FOR MEASURING TOTAL PROTIUM AND TOTAL DEUTERIUM IN A GAS MIXTURE CONTAINING H2, D2,AND HD VIA GAS CHAROMATOGRAPHY

    SciTech Connect (OSTI)

    Sessions, H

    2007-08-07

    The most common analytical method of identifying and quantifying non-radioactive isotopic species of hydrogen is mass spectrometry. A low mass, high resolution mass spectrometer with adequate sensitivity and stability to identify and quantify hydrogen isotopes in the low ppm range is an expensive, complex instrument. A new analytical technique has been developed that measures both total protium (H) and total deuterium (D) in a gas mixture containing H{sub 2}, D{sub 2}, and HD using an inexpensive micro gas chromatograph (GC) with two molecular sieve columns. One column uses D{sub 2} as the carrier gas and the other uses H{sub 2} as the carrier gas. Laboratory tests have shown that when used in this configuration the GC can measure both total protium and total deuterium each with a detection and quantification limit of less than 20 ppm.

  15. Local, smooth, and consistent Jacobi set simplification

    SciTech Connect (OSTI)

    Bhatia, Harsh; Wang, Bei; Norgard, Gregory; Pascucci, Valerio; Bremer, Peer -Timo

    2014-10-31

    The relation between two Morse functions defined on a smooth, compact, and orientable 2-manifold can be studied in terms of their Jacobi set. The Jacobi set contains points in the domain where the gradients of the two functions are aligned. Both the Jacobi set itself as well as the segmentation of the domain it induces, have shown to be useful in various applications. In practice, unfortunately, functions often contain noise and discretization artifacts, causing their Jacobi set to become unmanageably large and complex. Although there exist techniques to simplify Jacobi sets, they are unsuitable for most applications as they lack fine-grained control over the process, and heavily restrict the type of simplifications possible. In this paper, we introduce a new framework that generalizes critical point cancellations in scalar functions to Jacobi set in two dimensions. We present a new interpretation of Jacobi set simplification based on the perspective of domain segmentation. Generalizing the cancellation of critical points from scalar functions to Jacobi sets, we focus on simplifications that can be realized by smooth approximations of the corresponding functions, and show how these cancellations imply simultaneous simplification of contiguous subsets of the Jacobi set. Using these extended cancellations as atomic operations, we introduce an algorithm to successively cancel subsets of the Jacobi set with minimal modifications to some user-defined metric. We show that for simply connected domains, our algorithm reduces a given Jacobi set to its minimal configuration, that is, one with no birth–death points (a birth–death point is a specific type of singularity within the Jacobi set where the level sets of the two functions and the Jacobi set have a common normal direction).

  16. Training Reciprocity Achieves Greater Consistency, Saves Time...

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

    ... in reciprocity efforts. Addthis Related Articles Training Reciprocity Achieves Greater ... near the Hanford Site. More Than 200 DOE Safety and Health Trainers Gather for Exchange

  17. Local, smooth, and consistent Jacobi set simplification

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

    Bhatia, Harsh; Wang, Bei; Norgard, Gregory; Pascucci, Valerio; Bremer, Peer -Timo

    2014-10-31

    The relation between two Morse functions defined on a smooth, compact, and orientable 2-manifold can be studied in terms of their Jacobi set. The Jacobi set contains points in the domain where the gradients of the two functions are aligned. Both the Jacobi set itself as well as the segmentation of the domain it induces, have shown to be useful in various applications. In practice, unfortunately, functions often contain noise and discretization artifacts, causing their Jacobi set to become unmanageably large and complex. Although there exist techniques to simplify Jacobi sets, they are unsuitable for most applications as they lackmore » fine-grained control over the process, and heavily restrict the type of simplifications possible. In this paper, we introduce a new framework that generalizes critical point cancellations in scalar functions to Jacobi set in two dimensions. We present a new interpretation of Jacobi set simplification based on the perspective of domain segmentation. Generalizing the cancellation of critical points from scalar functions to Jacobi sets, we focus on simplifications that can be realized by smooth approximations of the corresponding functions, and show how these cancellations imply simultaneous simplification of contiguous subsets of the Jacobi set. Using these extended cancellations as atomic operations, we introduce an algorithm to successively cancel subsets of the Jacobi set with minimal modifications to some user-defined metric. We show that for simply connected domains, our algorithm reduces a given Jacobi set to its minimal configuration, that is, one with no birth–death points (a birth–death point is a specific type of singularity within the Jacobi set where the level sets of the two functions and the Jacobi set have a common normal direction).« less

  18. Dielectric breakdown properties of hot SF{sub 6}-CO{sub 2} mixtures at temperatures of 300–3500?K and pressures of 0.01–1.0?MPa

    SciTech Connect (OSTI)

    Zhong, Linlin; Yang, Aijun; Wang, Xiaohua Liu, Dingxin; Wu, Yi; Rong, Mingzhe

    2014-05-15

    Recently, much attention has been paid to SF{sub 6}-CO{sub 2} mixtures as one of substitutes for pure SF{sub 6} gas. In this paper, the dielectric breakdown properties of hot SF{sub 6}-CO{sub 2} mixtures are investigated at temperatures of 300–3500?K and pressures of 0.01–1.0?MPa. Under the assumptions of local thermodynamic equilibrium and local chemical equilibrium, the equilibrium compositions of hot SF{sub 6}-CO{sub 2} mixtures with different CO{sub 2} proportions are obtained based on Gibbs free energy minimization. The cross sections for interactions between electrons and neutral species are presented. Some unknown ionization cross sections are determined theoretically using Deutsch–Märk (DM) formalism based on quantum chemistry. Two-term Boltzmann equation is adopted to calculate the electron energy distribution function, reduced ionization coefficient, reduced attachment coefficient, and reduced effective ionization coefficient. Then the reduced critical electric field strength of mixtures, corresponding to dielectric breakdown performances, is determined when the generation and loss of electrons are balanced. Finally, the influences of temperature, pressure, and CO{sub 2} proportion on the reduced critical electric field strength are studied. It is found that a large percentage of CO{sub 2} can obviously reduce concentrations of high-energy electrons. At temperatures above 1750?K, an addition of CO{sub 2} to SF{sub 6} gas can enhance dielectric breakdown performances. However, at low temperatures, too much CO{sub 2} added into mixtures can reduce dielectric breakdown abilities. In addition, increasing gas pressure can improve dielectric breakdown performances. But the influence will be no more significant if pressure is over 0.8?MPa.

  19. Heat transfer coefficients and pressure drops for R-134a and an ester lubricant mixture in a smooth tube and a micro-fin tube

    SciTech Connect (OSTI)

    Eckels, S.J.; Doerr, T.M.; Pate, M.B.

    1998-10-01

    This paper reports average heat transfer coefficients and pressure drops during the evaporation and condensation of mixtures of R-134a and a 150 SUS penta erythritol ester branched-acid lubricant. The smooth tube and micro-fin tube tested in this study had outer diameters of 9.52 mm (3/8 in.). The micro-fin tube had 60 fins, a fin height of 0.2 mm (0.008 in), and a spiral angle of 18{degree}. The objective of this study is to evaluate the effectiveness of the micro-fin tube with R-134a and to determine the effect of circulating lubricant. The experimental results show that the micro-fin tube has distinct performance advantages over the smooth tube. For example, the average heat transfer coefficients during evaporation and condensation in the micro-fin tube were 50--200% higher than those for the smooth tube, while the average pressure drops were on average only 10--50% higher. The experimental results indicate that the presence of a lubricant degrades the average heat transfer coefficients during both evaporation and condensation at high lubricant concentrations. Pressure drops during evaporation increased with the addition of a lubricant in both tubes. For condensation, pressure drops were unaffected by the addition of a lubricant.

  20. Detection of potential genetic hazards in complex environmental mixtures using plant cytogenetics and microbial mutagenesis assays. [Arsenic-contaminated groundwater and power plant fly ash extract

    SciTech Connect (OSTI)

    Constantin, M J; Lowe, K; Rao, T K; Larimer, F W; Epler, J L

    1980-01-01

    Solid wastes have been characterized to determine their potential hazards to humans and the environment. An arsenic-contaminated ground water sample increased the frequency of histidine revertants in Salmonella typhimurium (TA-98) at 0.025 to 5.000 ..mu..l per plate with Aroclor-induced S-9 liver microsomes. When 2.5 to 75 ..mu..l of the XAD-2 concentrate (12.5-fold, v:v) were used, the mutant frequency was increased in strains TA-98, TA-100, and TA-1537; metabolic activation was not required. Only the XAD-2 concentrate was mutagenic in the Saccharomyces cerevisiae haploid strain XL-7-10B; metabolic activation was not required. The mutagenic principal, which is not known, appears to be at the limit of resolution; hence, the XAD-2 concentration is necessary to demonstrate mutagenic activity. The arsenic-contaminated ground water (0.0625 and 0.125 dilutions) and the power plant fly ash extract (undiluted) increased the frequency of bridges and fragements at anaphase in root tip cells of Hordeum. The fly ash sample was negative in the microbial assays. Results emphasize (1) the need for a battery of assays with different organisms and (2) the potential of a simple assay using plant root tip cells to detect mutagenic activity in complex environmental mixtures.

  1. Experimental and kinetic study of autoignition in methane/ethane/air and methane/propane/air mixtures under engine-relevant conditions

    SciTech Connect (OSTI)

    Huang, J.; Bushe, W.K.

    2006-01-01

    The ignition delay of homogeneous methane/air mixtures enriched with small fractions of ethane/propane was measured using the reflected-shock technique at temperatures from 900 to 1400 K and pressures from 16 to 40 bar. The results show complex effects of ethane/propane on the ignition of methane, but a common trend observed with both hydrocarbons is an increased promotion effect for temperatures below 1100 K. A detailed kinetic mechanism was used to investigate the interaction between ethane/propane and the ignition chemistry of methane under the above conditions. It was found that at relatively low temperatures, the reactions between ethane/propane and methylperoxy (CH{sub 3}O{sub 2}) lead to an enhanced rate of formation of OH radicals in the initiation phase of the ignition. By systematically applying the quasi-steady-state assumptions to the intermediate species involved in the main reaction path identified, we have achieved an analytical description of the ignition process in the transitional temperature regime. The analytical solutions agree reasonably well with the detailed kinetic model and the experimental results for both ignition delay and concentrations of major intermediate species.

  2. Characteristics of atmospheric-pressure non-thermal N{sub 2} and N{sub 2}/O{sub 2} gas mixture plasma jet

    SciTech Connect (OSTI)

    Xiao, Dezhi; Shen, Jie; Lan, Yan; Xie, Hongbing; Shu, Xingsheng; Meng, Yuedong; Li, Jiangang; Cheng, Cheng E-mail: paul.chu@cityu.edu.hk; Chu, Paul K. E-mail: paul.chu@cityu.edu.hk

    2014-01-21

    An atmospheric-pressure non-thermal plasma jet driven by high frequency alternating current and operating on N{sub 2} and N{sub 2}/O{sub 2} gas mixture is investigated. The plasma jet can reach 55?mm in length at a gas flow rate of 2500?l/h. The gas temperature at a distance of 4?mm from the nozzle is close to room temperature. Optical emission spectroscopy is employed to investigate the important plasma parameters such as the excited species, rotational temperature, vibrational temperature, and excitation temperature under different discharge conditions. The results show that the plasma source operates under non-equilibrium conditions. The absolute irradiance intensity of the vibrational band N{sub 2}(C-B) in the active region is measured. Taking into account the irradiance intensity of N{sub 2}(C-B,0-0) and N{sub 2}(B-X,0-0) as well as measured current, the electron density, which is determined by considering direct and step-wise electron impact excitation of nitrogen emission, reaches a maximum value of 5.6?×?10{sup 20}/m{sup 3}.

  3. Analysis of hydrogen isotope mixtures

    DOE Patents [OSTI]

    Villa-Aleman, Eliel (Aiken, SC)

    1994-01-01

    An apparatus and method for determining the concentrations of hydrogen isotopes in a sample. Hydrogen in the sample is separated from other elements using a filter selectively permeable to hydrogen. Then the hydrogen is condensed onto a cold finger or cryopump. The cold finger is rotated as pulsed laser energy vaporizes a portion of the condensed hydrogen, forming a packet of molecular hydrogen. The desorbed hydrogen is ionized and admitted into a mass spectrometer for analysis.

  4. Enrichment of light hydrocarbon mixture

    DOE Patents [OSTI]

    Yang; Dali (Los Alamos, NM); Devlin, David (Santa Fe, NM); Barbero, Robert S. (Santa Cruz, NM); Carrera, Martin E. (Naperville, IL); Colling, Craig W. (Warrenville, IL)

    2010-08-10

    Light hydrocarbon enrichment is accomplished using a vertically oriented distillation column having a plurality of vertically oriented, nonselective micro/mesoporous hollow fibers. Vapor having, for example, both propylene and propane is sent upward through the distillation column in between the hollow fibers. Vapor exits neat the top of the column and is condensed to form a liquid phase that is directed back downward through the lumen of the hollow fibers. As vapor continues to ascend and liquid continues to countercurrently descend, the liquid at the bottom of the column becomes enriched in a higher boiling point, light hydrocarbon (propane, for example) and the vapor at the top becomes enriched in a lower boiling point light hydrocarbon (propylene, for example). The hollow fiber becomes wetted with liquid during the process.

  5. Enrichment of light hydrocarbon mixture

    DOE Patents [OSTI]

    Yang, Dali (Los Alamos, NM); Devlin, David (Santa Fe, NM); Barbero, Robert S. (Santa Cruz, NM); Carrera, Martin E. (Naperville, IL); Colling, Craig W. (Warrenville, IL)

    2011-11-29

    Light hydrocarbon enrichment is accomplished using a vertically oriented distillation column having a plurality of vertically oriented, nonselective micro/mesoporous hollow fibers. Vapor having, for example, both propylene and propane is sent upward through the distillation column in between the hollow fibers. Vapor exits neat the top of the column and is condensed to form a liquid phase that is directed back downward through the lumen of the hollow fibers. As vapor continues to ascend and liquid continues to countercurrently descend, the liquid at the bottom of the column becomes enriched in a higher boiling point, light hydrocarbon (propane, for example) and the vapor at the top becomes enriched in a lower boiling point light hydrocarbon (propylene, for example). The hollow fiber becomes wetted with liquid during the process.

  6. Equilibrium calculations of firework mixtures

    SciTech Connect (OSTI)

    Hobbs, M.L.; Tanaka, Katsumi; Iida, Mitsuaki; Matsunaga, Takehiro

    1994-12-31

    Thermochemical equilibrium calculations have been used to calculate detonation conditions for typical firework components including three report charges, two display charges, and black powder which is used as a fuse or launch charge. Calculations were performed with a modified version of the TIGER code which allows calculations with 900 gaseous and 600 condensed product species at high pressure. The detonation calculations presented in this paper are thought to be the first report on the theoretical study of firework detonation. Measured velocities for two report charges are available and compare favorably to predicted detonation velocities. However, the measured velocities may not be true detonation velocities. Fast deflagration rather than an ideal detonation occurs when reactants contain significant amounts of slow reacting constituents such as aluminum or titanium. Despite such uncertainties in reacting pyrotechnics, the detonation calculations do show the complex nature of condensed phase formation at elevated pressures and give an upper bound for measured velocities.

  7. Table Definitions, Sources, and Explanatory Notes

    Gasoline and Diesel Fuel Update (EIA)

    Lease Condensate Production Definitions Key Terms Definition Lease Condensate A mixture consisting primarily of pentanes and heavier hydrocarbons which is recovered as a liquid from natural gas in lease separation facilities. This category excludes natural gas plant liquids, such as butane and propane, which are recovered at downstream natural gas processing plants or facilities. Production, Lease Condensate The volume of lease condensate produced during the report year. Lease condensate volumes

  8. Method for the catalytic conversion of organic materials into a product gas

    DOE Patents [OSTI]

    Elliott, Douglas C. (Richland, WA); Sealock, Jr., L. John (Richland, WA); Baker, Eddie G. (Richland, WA)

    1997-01-01

    A method for converting organic material into a product gas includes: a) providing a liquid reactant mixture containing liquid water and liquid organic material within a pressure reactor; b) providing an effective amount of a reduced metal catalyst selected from the group consisting of ruthenium, rhodium, osmium and iridium or mixtures thereof within the pressure reactor; and c) maintaining the liquid reactant mixture and effective amount of reduced metal catalyst in the pressure reactor at temperature and pressure conditions of from about 300.degree. C. to about 450.degree. C.; and at least 130 atmospheres for a period of time, the temperature and pressure conditions being effective to maintain the reactant mixture substantially as liquid, the effective amount of reduced metal catalyst and the period of time being sufficient to catalyze a reaction of the liquid organic material to produce a product gas composed primarily of methane, carbon dioxide and hydrogen.

  9. Method for the catalytic conversion of organic materials into a product gas

    DOE Patents [OSTI]

    Elliott, D.C.; Sealock, L.J. Jr.; Baker, E.G.

    1997-04-01

    A method for converting organic material into a product gas includes: (a) providing a liquid reactant mixture containing liquid water and liquid organic material within a pressure reactor; (b) providing an effective amount of a reduced metal catalyst selected from the group consisting of ruthenium, rhodium, osmium and iridium or mixtures thereof within the pressure reactor; and (c) maintaining the liquid reactant mixture and effective amount of reduced metal catalyst in the pressure reactor at temperature and pressure conditions of from about 300 C to about 450 C; and at least 130 atmospheres for a period of time, the temperature and pressure conditions being effective to maintain the reactant mixture substantially as liquid, the effective amount of reduced metal catalyst and the period of time being sufficient to catalyze a reaction of the liquid organic material to produce a product gas composed primarily of methane, carbon dioxide and hydrogen. 5 figs.

  10. PACKAGE (Plasma Analysis, Chemical Kinetics and Generator Efficiency): a computer program for the calculation of partial chemical equilibrium/partial chemical rate controlled composition of multiphased mixtures under one dimensional steady flow

    SciTech Connect (OSTI)

    Yousefian, V.; Weinberg, M.H.; Haimes, R.

    1980-02-01

    The NASA CEC Code was the starting point for PACKAGE, whose function is to evaluate the composition of a multiphase combustion product mixture under the following chemical conditions: (1) total equilibrium with pure condensed species; (2) total equilibrium with ideal liquid solution; (3) partial equilibrium/partial finite rate chemistry; and (4) fully finite rate chemistry. The last three conditions were developed to treat the evolution of complex mixtures such as coal combustion products. The thermodynamic variable pairs considered are either pressure (P) and enthalpy, P and entropy, at P and temperature. Minimization of Gibbs free energy is used. This report gives detailed discussions of formulation and input/output information used in the code. Sample problems are given. The code development, description, and current programming constraints are discussed. (DLC)

  11. Pressure drop, heat transfer, critical heat flux, and flow stability of two-phase flow boiling of water and ethylene glycol/water mixtures - final report for project "Efficent cooling in engines with nucleate boiling."

    SciTech Connect (OSTI)

    Yu, W.; France, D. M.; Routbort, J. L.

    2011-01-19

    Because of its order-of-magnitude higher heat transfer rates, there is interest in using controllable two-phase nucleate boiling instead of conventional single-phase forced convection in vehicular cooling systems to remove ever increasing heat loads and to eliminate potential hot spots in engines. However, the fundamental understanding of flow boiling mechanisms of a 50/50 ethylene glycol/water mixture under engineering application conditions is still limited. In addition, it is impractical to precisely maintain the volume concentration ratio of the ethylene glycol/water mixture coolant at 50/50. Therefore, any investigation into engine coolant characteristics should include a range of volume concentration ratios around the nominal 50/50 mark. In this study, the forced convective boiling heat transfer of distilled water and ethylene glycol/water mixtures with volume concentration ratios of 40/60, 50/50, and 60/40 in a 2.98-mm-inner-diameter circular tube has been investigated in both the horizontal flow and the vertical flow. The two-phase pressure drop, the forced convective boiling heat transfer coefficient, and the critical heat flux of the test fluids were determined experimentally over a range of the mass flux, the vapor mass quality, and the inlet subcooling through a new boiling data reduction procedure that allowed the analytical calculation of the fluid boiling temperatures along the experimental test section by applying the ideal mixture assumption and the equilibrium assumption along with Raoult's law. Based on the experimental data, predictive methods for the two-phase pressure drop, the forced convective boiling heat transfer coefficient, and the critical heat flux under engine application conditions were developed. The results summarized in this final project report provide the necessary information for designing and implementing nucleate-boiling vehicular cooling systems.

  12. Mechanistic Studies of Methanol Synthesis over Cu from CO/CO2/H2/H2O Mixtures: the Source of C in Methanol and the Role of Water

    SciTech Connect (OSTI)

    Yang, Yong; Mims, Charles A.; Mei, Donghai; Peden, Charles HF; Campbell, Charles T.

    2013-02-01

    The low temperature (403 – 453K) conversions of CO:hydrogen and CO2:hydrogen mixtures (6 bar total pressure) to methanol over copper catalysts are both assisted by the presence of small amounts of water (mole fraction ~0.04%-0.5%). For CO2:hydrogen reaction mixtures, the water product from both methanol synthesis and reverse water gas shift serves to initiate both reactions in an autocatalytic manner. In the case of CO:D2 mixtures, very little methanol is produced until small amounts of water are added. The effect of water on methanol production is more immediate than in CO2:D2, yet the steady state rates are similar. Tracer experiments in 13CO:12CO2:hydrogen (with or without added water), show that the dominant source of C in the methanol product gradually shifts from CO2 to CO as the temperature is lowered. Cu-bound formate, the major IR visible surface species under CO2:hydrogen, is not visible in CO:moist hydrogen. Though formate is visible in the tracer experiments, the symmetric stretch is absent. These results, in conjunction with recent DFT calculations on Cu(111), point to carboxyl as a common intermediate for both methanol synthesis and reverse water gas shift, with formate playing a spectator co-adsorbate role.

  13. Relative potencies of individual polychlorinated dibenzo-p-dioxin, dibenzofuran, and biphenyl congeners and congener mixtures based on induction of cytochrome P4501A mRNA in a rainbow trout gonadal cell line (RTG-2)

    SciTech Connect (OSTI)

    Zabel, E.W.; Pollenz, R.; Peterson, R.E.

    1996-12-01

    Cytochrome P450-catalyzed enzyme activity in cell culture was investigated as a bioassay for 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) equivalents in environmental mixtures of polychlorinated dibenzo-p-dioxin (PCDD), dibenzofuran (PCDF), and biphenyl (PCB) congeners. A problem with the use of enzyme induction is that certain congeners are unable to induce P4501A enzyme activity to the same maximal level as TCDD. The authors sought to eliminate this problem by measuring mRNA induction rather than enzyme activity. Rainbow trout gonadal cells (RTG-2) were exposed to PCDD, PCDF, and PCB congeners and congener mixtures, and induction of cytochrome P4501A mRNA was measured. A high level of induction in cells treated with only a medium change was seen and was due to a component of the fresh medium, 2,3,7,8-Substituted PCDD and PCDF congeners and four-non-ortho-substituted PCBs caused significant induction. Toxic equivalency factors determined in RTG-2 cells were generally higher than those in rainbow trout early life stages. Rainbow trout gonadal cell (RTG-2) bioassay TCDD equivalents (TEqs) for three environmental extracts were lower than predicted by addition of individual congener TEqs, and the synthetic congener mixture acted additively.

  14. Laminar flame speeds and extinction limits of preheated n-decane/O{sub 2}/N{sub 2} and n-dodecane/O{sub 2}/N{sub 2} mixtures

    SciTech Connect (OSTI)

    Kumar, Kamal; Sung, Chih-Jen [Department of Mechanical and Aerospace Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States)

    2007-10-15

    Laminar flame speeds of n-decane/air and n-dodecane/air mixtures are measured using the counterflow twin-flame configuration at preheat temperatures ranging from 360 to 470 K and equivalence ratios ranging from 0.7 to 1.4. Extinction stretch rate measurement as a function of equivalence ratio is also carried out for fuel/O{sub 2}/N{sub 2} mixtures with [N{sub 2}/(O{sub 2} + N{sub 2})] = 0.84 by mole and preheat temperature of 400 K. All experiments are conducted under atmospheric pressure conditions. In addition, the overall activation energies of n-decane/air mixtures at varying equivalence ratios are deduced. The experimental data for laminar flame speeds and extinction stretch rates are also simulated using chemical kinetic mechanisms available in the literature. Comparison of the experimental and computed results demonstrates the deficiencies of the existing mechanisms. Although sensitivity analysis is performed to identify the most sensitive reactions pertinent to laminar flame speed and extinction limit, the results are unable to assess the adequacy of the chemistry involving large hydrocarbons. (author)

  15. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

    SciTech Connect (OSTI)

    Kim, Inkoo; Lee, Yoon Sup

    2014-10-28

    We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

  16. Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase

    SciTech Connect (OSTI)

    Cody, Vivian; Piraino, Jennifer; Pace, Jim; Li, Wei; Gangjee, Aleem

    2010-12-01

    The structures of six chirally mixed E/Z-isomers of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines reveals only one isomer is bound in the active site of human DHFR. The configuration of all but one C9-analogue is observed as the E-isomer. The crystal structures of six human dihydrofolate reductase (hDHFR) ternary complexes with NADPH and a series of mixed E/Z isomers of 5-substituted 5-[2-(2-methoxyphenyl)-prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamines substituted at the C9 position with propyl, isopropyl, cyclopropyl, butyl, isobutyl and sec-butyl (E2–E7, Z3) were determined and the results were compared with the resolved E and Z isomers of the C9-methyl parent compound. The configuration of all of the inhibitors, save one, was observed as the E isomer, in which the binding of the furopyrimidine ring is flipped such that the 4-amino group binds in the 4-oxo site of folate. The Z3 isomer of the C9-isopropyl analog has the normal 2,4-diaminopyrimidine ring binding geometry, with the furo oxygen near Glu30 and the 4-amino group interacting near the cofactor nicotinamide ring. Electron-density maps for these structures revealed the binding of only one isomer to hDHFR, despite the fact that chiral mixtures (E:Z ratios of 2:1, 3:1 and 3:2) of the inhibitors were incubated with hDHFR prior to crystallization. Superposition of the hDHFR complexes with E2 and Z3 shows that the 2?-methoxyphenyl ring of E2 is perpendicular to that of Z3. The most potent inhibitor in this series is the isopropyl analog Z3 and the least potent is the isobutyl analog E6, consistent with data that show that the Z isomer makes the most favorable interactions with the active-site residues. The isobutyl moiety of E6 is observed in two orientations and the resultant steric crowding of the E6 analog is consistent with its weaker activity. The alternative binding modes observed for the furopyrimidine ring in these E/Z isomers suggest that new templates can be designed to probe these binding regions of the DHFR active site.

  17. A numerical study of the phase behaviors of drug particle/star triblock copolymer mixtures in dilute solutions for drug carrier application

    SciTech Connect (OSTI)

    Wang, Shanhui; Tong, Chaohui; Zhu, Yuejin

    2014-04-14

    The complex microstructures of drug particle/ABA star triblock copolymer in dilute solutions have been investigated by a theoretical approach which combines the self-consistent field theory and the hybrid particle-field theory. Simulation results reveal that, when the volume fraction of drug particles is smaller than the saturation concentration, the drug particle encapsulation efficiency is 100%, and micelle loading capacity increases with increasing particle volume fraction. When the volume fraction of drug particles is equal to the saturation concentration, the micelles attain the biggest size, and micelle loading capacity reaches a maximum value which is independent of the copolymer volume fraction. When the volume fraction of drug particles is more than the saturation concentration, drug particle encapsulation efficiency decreases with increasing volume fraction of drug particles. Furthermore, it is found that the saturation concentration scales linearly with the copolymer volume fraction. The above simulation results are in good agreement with experimental results.

  18. Influences of urea–glycerol mixtures as mixed mesopore-controlling agents on tailoring physicochemical properties and photocatalytic H{sub 2} production activity of sol–gel-derived mesoporous-assembled TiO{sub 2} nanocrystals

    SciTech Connect (OSTI)

    Sreethawong, Thammanoon; Ngamsinlapasathian, Supachai; Yoshikawa, Susumu

    2013-01-15

    Graphical abstract: Display Omitted Highlights: ? Mesoporous-assembled TiO{sub 2} nanocrystals were synthesized by modified sol–gel process. ? Urea–glycerol mixtures were applied as mixed mesopore-controlling agents. ? Urea and glycerol contents affected physicochemical properties of synthesized TiO{sub 2}. ? Photocatalytic H{sub 2} production activity also depended on urea and glycerol contents. ? 75 mol% urea and 25 mol% glycerol yielded the most photocatalytically active TiO{sub 2}. -- Abstract: In this work, the mesoporous-assembled TiO{sub 2} nanocrystal photocatalysts were successfully synthesized by a sol–gel process with the aid of urea–glycerol mixtures used as mixed mesopore-controlling agents. The photocatalytic activity of the synthesized mesoporous-assembled TiO{sub 2} nanocrystal photocatalysts was investigated for hydrogen production from the water splitting reaction using methanol as a hole scavenger under UV light irradiation. The synthesized TiO{sub 2} nanocrystal photocatalysts were systematically characterized by TG–DTA, N{sub 2} adsorption–desorption, SEM, high resolution TEM, and XRD analyses. The characterization results showed that the well-controlled contents of urea and glycerol in a urea–glycerol mixture at 75 mol% urea and 25 mol% glycerol resulted in not only the most highly porous network (i.e. the highest specific surface area and total pore volume, and the smallest mean mesopore diameter), but also the smallest crystallite size of the synthesized TiO{sub 2} nanocrystal photocatalyst. The photocatalytic reaction results, hence, revealed a much superior photocatalytic hydrogen production activity of the mesoporous-assembled TiO{sub 2} nanocrystal synthesized with 75 mol% urea and 25 mol% glycerol to the other synthesized TiO{sub 2} nanocrystals, also being much higher than those of the commercially available P-25 TiO{sub 2} and ST-01 TiO{sub 2} powders.

  19. ECO2M: A TOUGH2 Fluid Property Module for Mixtures of Water, NaCl, and CO2, Including Super- and Sub-Critical Conditions, and Phase Change Between Liquid and Gaseous CO2

    SciTech Connect (OSTI)

    Pruess, K.

    2011-04-01

    ECO2M is a fluid property module for the TOUGH2 simulator (Version 2.0) that was designed for applications to geologic storage of CO{sub 2} in saline aquifers. It includes a comprehensive description of the thermodynamics and thermophysical properties of H{sub 2}O - NaCl - CO{sub 2} mixtures, that reproduces fluid properties largely within experimental error for temperature, pressure and salinity conditions in the range of 10 C {le} T {le} 110 C, P {le} 600 bar, and salinity from zero up to full halite saturation. The fluid property correlations used in ECO2M are identical to the earlier ECO2N fluid property package, but whereas ECO2N could represent only a single CO{sub 2}-rich phase, ECO2M can describe all possible phase conditions for brine-CO{sub 2} mixtures, including transitions between super- and sub-critical conditions, and phase change between liquid and gaseous CO{sub 2}. This allows for seamless modeling of CO{sub 2} storage and leakage. Flow processes can be modeled isothermally or non-isothermally, and phase conditions represented may include a single (aqueous or CO{sub 2}-rich) phase, as well as two-and three-phase mixtures of aqueous, liquid CO{sub 2} and gaseous CO{sub 2} phases. Fluid phases may appear or disappear in the course of a simulation, and solid salt may precipitate or dissolve. TOUGH2/ECO2M is upwardly compatible with ECO2N and accepts ECO2N-style inputs. This report gives technical specifications of ECO2M and includes instructions for preparing input data. Code applications are illustrated by means of several sample problems, including problems that had been previously solved with TOUGH2/ECO2N.

  20. CO2-H2O Mixtures in the Geological Sequestration of CO2. II. Partitioning in Chloride Brines at 12-100 °C and 1-600 bar.

    Office of Scientific and Technical Information (OSTI)

    CO 2 -H 2 O Mixtures in the Geological Sequestration of CO 2 . II. Partitioning in Chloride Brines at 12-100°C and up to 600 bar. Nicolas Spycher and Karsten Pruess Lawrence Berkeley National Laboratory, MS 90-1116, 1 Cyclotron Road, Berkeley, California, USA September 2004 ABSTRACT Correlations presented by Spycher et al. (2003) to compute the mutual solubilities of CO 2 and H 2 O are extended to include the effect of chloride salts in the aqueous phase. This is accomplished by including, in

  1. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect (OSTI)

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom

    2014-05-14

    We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (?) of Hartree-Fock exchange ranging from ? = 0 to ? = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

  2. Packed-Bed Reactor Study of NETL Sample 196c for the Removal of Carbon Dioxide from Simulated Flue Gas Mixture

    SciTech Connect (OSTI)

    Hoffman, James S.; Hammache, Sonia; Gray, McMahan L.; Fauth Daniel J.; Pennline, Henry W.

    2012-04-24

    An amine-based solid sorbent process to remove CO2 from flue gas has been investigated. The sorbent consists of polyethylenimine (PEI) immobilized onto silica (SiO2) support. Experiments were conducted in a packed-bed reactor and exit gas composition was monitored using mass spectrometry. The effects of feed gas composition (CO2 and H2O), temperature, and simulated steam regeneration were examined for both the silica support as well as the PEI-based sorbent. The artifact of the empty reactor was also quantified. Sorbent CO2 capacity loading was compared to thermogravimetric (TGA) results to further characterize adsorption isotherms and better define CO2 working capacity. Sorbent stability was monitored by periodically repeating baseline conditions throughout the parametric testing and replacing with fresh sorbent as needed. The concept of the Basic Immobilized Amine Sorbent (BIAS) Process using this sorbent within a system where sorbent continuously flows between the absorber and regenerator was introduced. The basic tenet is to manipulate or control the level of moisture on the sorbent as it travels around the sorbent circulation path between absorption and regeneration stages to minimize its effect on regeneration heat duty.

  3. Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

    SciTech Connect (OSTI)

    Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.

    2014-09-07

    Vibrational infrared (IR) spectra of gas-phase O–H???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

  4. In-tube heat transfer and pressure drop of R-134a and ester lubricant mixtures in a smooth tube and a micro-fin tube. Part 1: Evaporation

    SciTech Connect (OSTI)

    Eckels, S.J.; Doerr, T.M.; Pate, M.B.

    1994-12-31

    In-tube heat transfer coefficients and pressure drops during evaporation are reported for mixtures of refrigerant R-134a and a penta erythritol ester mixed-acid lubricant. The ester lubricant was tested at viscosities of 169 SUS and 369 SUS over a lubricant concentration range of 0% to 5% in both a smooth tube and a micro-fine tube. The average saturation temperature used was 1 C (33.8 F). Measurements were taken for the refrigerant-lubricant mixture over a mass flux range of 85 kg/m{sup 2}{center_dot}s (62,700 lb/ft{sup 2}{center_dot}h) to 375 kg/m{sup 2}{center_dot}s (276,640 lb/ft{sup 2}{center_dot}h) in test tubes with an outer diameter of 9.52 mm (3/8 in.). Heat transfer coefficients during evaporation increased at low concentrations of the 169-SUS ester lubricant and then dropped off at high lubricant concentrations in both the smooth tube and the micro-fin tube. The higher viscosity 369-SUS lubricant decreased the heat transfer coefficients in both tubes over the range of lubricant concentrations tested. Pressure drops during evaporation increased in both the smooth tube and the micro-fin tube with the addition of ester lubricant of either viscosity. The heat transfer coefficients for the micro-fin tube were 100% to 50% higher than those for the smooth tube, with the higher values occurring at low mass fluxes. Pressure drops in the micro-fin tube were 10% to 20% higher than those in the smooth tube.

  5. Quantum cascade laser investigations of CH{sub 4} and C{sub 2}H{sub 2} interconversion in hydrocarbon/H{sub 2} gas mixtures during microwave plasma enhanced chemical vapor deposition of diamond

    SciTech Connect (OSTI)

    Ma Jie; Cheesman, Andrew; Ashfold, Michael N. R.; Hay, Kenneth G.; Wright, Stephen; Langford, Nigel; Duxbury, Geoffrey; Mankelevich, Yuri A.

    2009-08-01

    CH{sub 4} and C{sub 2}H{sub 2} molecules (and their interconversion) in hydrocarbon/rare gas/H{sub 2} gas mixtures in a microwave reactor used for plasma enhanced diamond chemical vapor deposition (CVD) have been investigated by line-of-sight infrared absorption spectroscopy in the wavenumber range of 1276.5-1273.1 cm{sup -1} using a quantum cascade laser spectrometer. Parameters explored include process conditions [pressure, input power, source hydrocarbon, rare gas (Ar or Ne), input gas mixing ratio], height (z) above the substrate, and time (t) after addition of hydrocarbon to a pre-existing Ar/H{sub 2} plasma. The line integrated absorptions so obtained have been converted to species number densities by reference to the companion two-dimensional (r,z) modeling of the CVD reactor described in Mankelevich et al. [J. Appl. Phys. 104, 113304 (2008)]. The gas temperature distribution within the reactor ensures that the measured absorptions are dominated by CH{sub 4} and C{sub 2}H{sub 2} molecules in the cool periphery of the reactor. Nonetheless, the measurements prove to be of enormous value in testing, tensioning, and confirming the model predictions. Under standard process conditions, the study confirms that all hydrocarbon source gases investigated (methane, acetylene, ethane, propyne, propane, and butane) are converted into a mixture dominated by CH{sub 4} and C{sub 2}H{sub 2}. The interconversion between these two species is highly dependent on the local gas temperature and the H atom number density, and thus on position within the reactor. CH{sub 4}->C{sub 2}H{sub 2} conversion occurs most efficiently in an annular shell around the central plasma (characterized by 1400CH{sub 4} is favored in the more distant regions where T{sub gas}<1400 K. Analysis of the multistep interconversion mechanism reveals substantial net consumption of H atoms accompanying the CH{sub 4}->C{sub 2}H{sub 2} conversion, whereas the reverse C{sub 2}H{sub 2}->CH{sub 4} process only requires H atoms to drive the reactions; H atoms are not consumed by the overall conversion.

  6. Sensitivity of Fischer-Tropsch Synthesis and Water-Gas Shift Catalysts to Poisons from High-Temperature High-Pressure Entrained-Flow (EF) Oxygen-Blown Gasifier Gasification of Coal/Biomass Mixtures

    SciTech Connect (OSTI)

    Burton Davis; Gary Jacobs; Wenping Ma; Dennis Sparks; Khalid Azzam; Janet Chakkamadathil Mohandas; Wilson Shafer; Venkat Ramana Rao Pendyala

    2011-09-30

    There has been a recent shift in interest in converting not only natural gas and coal derived syngas to Fischer-Tropsch synthesis products, but also converting biomass-derived syngas, as well as syngas derived from coal and biomass mixtures. As such, conventional catalysts based on iron and cobalt may not be suitable without proper development. This is because, while ash, sulfur compounds, traces of metals, halide compounds, and nitrogen-containing chemicals will likely be lower in concentration in syngas derived from mixtures of coal and biomass (i.e., using entrained-flow oxygen-blown gasifier gasification gasification) than solely from coal, other compounds may actually be increased. Of particular concern are compounds containing alkali chemicals like the chlorides of sodium and potassium. In the first year, University of Kentucky Center for Applied Energy Research (UK-CAER) researchers completed a number of tasks aimed at evaluating the sensitivity of cobalt and iron-based Fischer-Tropsch synthesis (FT) catalysts and a commercial iron-chromia high temperature water-gas shift catalyst (WGS) to alkali halides. This included the preparation of large batches of 0.5%Pt-25%Co/Al{sub 2}O{sub 3} and 100Fe: 5.1Si: 3.0K: 2.0Cu (high alpha) catalysts that were split up among the four different entities participating in the overall project; the testing of the catalysts under clean FT and WGS conditions; the testing of the Fe-Cr WGS catalyst under conditions of co-feeding NaCl and KCl; and the construction and start-up of the continuously stirred tank reactors (CSTRs) for poisoning investigations. In the second and third years, researchers from the University of Kentucky Center for Applied Energy Research (UK-CAER) continued the project by evaluating the sensitivity of a commercial iron-chromia high temperature water-gas shift catalyst (WGS) to a number of different compounds, including KHCO{sub 3}, NaHCO{sub 3}, HCl, HBr, HF, H{sub 2}S, NH{sub 3}, and a combination of H{sub 2}S and NH{sub 3}. Cobalt and iron-based Fischer-Tropsch synthesis (FT) catalysts were also subjected to a number of the same compounds in order to evaluate their sensitivities at different concentration levels of added contaminant.

  7. Preparation of NaGdS{sub 2} via thermolysis of Gd[S{sub 2}CN(C{sub 4}H{sub 8})]{sub 3}-phen complexes and sodium diethyldithiocarbamate mixtures

    SciTech Connect (OSTI)

    Luo, Xixian, E-mail: Luoxixiandl@126.com [Physics Department, Dalian Maritime University, Dalian, Liaoning 116026 (China); Ma, Lubin; Xing, Mingming; Fu, Yao; Zhou, Xiaolin; Sun, Min [Physics Department, Dalian Maritime University, Dalian, Liaoning 116026 (China)

    2013-05-15

    Highlights: ? We adopt a new and simple thermolysis method to synthesise NaGdS{sub 2} compounds. ? The obtained NaGdS{sub 2} presents a microrod morphology with a length diameter ratio of 2.1. ? NaGdS{sub 2} has excellent transmission over a very wide range of wavelengths (>430 nm). ? The route may be used for the synthesis of other AREX{sub 2}-based materials or nanocrystals. - Abstract: A novel, simple thermolysis method is adopted to prepare alkali metal rare earth ternary sulphide NaGdS{sub 2} using Gd(S{sub 2}CNEt{sub 2}){sub 3-}phen complexes and NaS{sub 2}CNEt{sub 2}·3H{sub 2}O mixtures as precursors in a nitrogen atmosphere at 600–1000 °C. The obtained NaGdS{sub 2} presents a microrod morphology with an average diameter of 112 nm, average length of 236 nm, and length diameter ratio of 2.1. Furthermore, the as-prepared NaGdS{sub 2} has excellent transmission over a very wide range of wavelengths (>430 nm) and may be an ideal IR window material.

  8. Measurements of charge and light in pure high pressure Xe towards the study of Xe+TMA mixtures with dark matter directionality sensitivity and supra-intrinsic energy resolution for 0νββ decay searches

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

    Oliveira, C. A.B.; Gehman, V.; Goldschmidt, A.; Nygren, D.; Renner, J.

    2015-03-24

    Trimethylamine (TMA) may improve the energy resolution of gaseous xenon based detectors for 0νββ decay searches through the reduction of the Fano factor by the Penning effect. This molecule may also be the key for sensing directionality of nuclear recoils induced by Weakly Interacting Massive Particles (WIMPs) in monolithic massive (ton-scale) detectors, without the need of track imaging, by making use of columnar recombination. Nuclear recoil directionality may be the path for a definite discovery of the WIMP nature of Dark Matter. An ionization chamber has been constructed and operated to explore the properties of high pressure gaseous Xe +more » TMA mixtures for particle detection in rare-event experiments. The ionization, scintillation and electroluminescence (EL) signals are measured as function of pressure and electric field. We present results for pure xenon at pressures up to 8 bar. This work has been carried out within the context of the NEXT collaboration.« less

  9. High-Resolution Numerical Simulation and Analysis of Mach Reflection Structures in Detonation Waves in Low-Pressure H 2 –O 2 –Ar Mixtures: A Summary of Results Obtained with the Adaptive Mesh Refinement Framework AMROC

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

    Deiterding, Ralf

    2011-01-01

    Numerical simulation can be key to the understanding of the multidimensional nature of transient detonation waves. However, the accurate approximation of realistic detonations is demanding as a wide range of scales needs to be resolved. This paper describes a successful solution strategy that utilizes logically rectangular dynamically adaptive meshes. The hydrodynamic transport scheme and the treatment of the nonequilibrium reaction terms are sketched. A ghost fluid approach is integrated into the method to allow for embedded geometrically complex boundaries. Large-scale parallel simulations of unstable detonation structures of Chapman-Jouguet detonations in low-pressure hydrogen-oxygen-argon mixtures demonstrate the efficiency of the described techniquesmore » in practice. In particular, computations of regular cellular structures in two and three space dimensions and their development under transient conditions, that is, under diffraction and for propagation through bends are presented. Some of the observed patterns are classified by shock polar analysis, and a diagram of the transition boundaries between possible Mach reflection structures is constructed.« less

  10. Measurements of charge and light in pure high pressure Xe towards the study of Xe+TMA mixtures with dark matter directionality sensitivity and supra-intrinsic energy resolution for 0νββ decay searches

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

    Oliveira, C. A.B.; Gehman, V.; Goldschmidt, A.; Nygren, D.; Renner, J.

    2015-03-24

    Trimethylamine (TMA) may improve the energy resolution of gaseous xenon based detectors for 0νββ decay searches through the reduction of the Fano factor by the Penning effect. This molecule may also be the key for sensing directionality of nuclear recoils induced by Weakly Interacting Massive Particles (WIMPs) in monolithic massive (ton-scale) detectors, without the need of track imaging, by making use of columnar recombination. Nuclear recoil directionality may be the path for a definite discovery of the WIMP nature of Dark Matter. An ionization chamber has been constructed and operated to explore the properties of high pressure gaseous Xe +more »TMA mixtures for particle detection in rare-event experiments. The ionization, scintillation and electroluminescence (EL) signals are measured as function of pressure and electric field. We present results for pure xenon at pressures up to 8 bar. This work has been carried out within the context of the NEXT collaboration.« less

  11. High-Resolution Numerical Simulation and Analysis of Mach Reflection Structures in Detonation Waves in Low-Pressure H2–O2–Ar Mixtures: A Summary of Results Obtained with the Adaptive Mesh Refinement Framework AMROC

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

    Deiterding, Ralf

    2011-01-01

    Numerical simulation can be key to the understanding of the multidimensional nature of transient detonation waves. However, the accurate approximation of realistic detonations is demanding as a wide range of scales needs to be resolved. This paper describes a successful solution strategy that utilizes logically rectangular dynamically adaptive meshes. The hydrodynamic transport scheme and the treatment of the nonequilibrium reaction terms are sketched. A ghost fluid approach is integrated into the method to allow for embedded geometrically complex boundaries. Large-scale parallel simulations of unstable detonation structures of Chapman-Jouguet detonations in low-pressure hydrogen-oxygen-argon mixtures demonstrate the efficiency of the described techniquesmore »in practice. In particular, computations of regular cellular structures in two and three space dimensions and their development under transient conditions, that is, under diffraction and for propagation through bends are presented. Some of the observed patterns are classified by shock polar analysis, and a diagram of the transition boundaries between possible Mach reflection structures is constructed.« less

  12. Certification of Consistency with Washington's Coastal Zone Management...

    Open Energy Info (EERE)

    Zone Management Program for Federally Licensed or Permitted ActivitiesLegal Published NA Year Signed or Took Effect The date "NA" was not understood.The date "NA" was not...

  13. Certification of Consistency with Washington's Coastal Zone Management...

    Open Energy Info (EERE)

    Coastal Zone Management Program for Federally Funded ActivitiesLegal Published NA Year Signed or Took Effect The date "NA" was not understood.The date "NA" was not...

  14. A Probabilistic Approach to Site-Specific, Hazard-Consistent...

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

    of High Coulombic Efficiency Si Electrodes Suggested Approaches for Probabilistic Flooding Hazard Assessment State of Practice Approaches in Geomorphology, Geochronology and ...

  15. Self-Consistent Cosmological Simulations of DGP Braneworld Gravity

    SciTech Connect (OSTI)

    Schmidt, Fabian; /Chicago U., Astron. Astrophys. Ctr. /KICP, Chicago

    2009-09-01

    We perform cosmological N-body simulations of the Dvali-Gabadadze-Porrati braneworld model, by solving the full non-linear equations of motion for the scalar degree of freedom in this model, the brane bending mode. While coupling universally to matter, the brane-bending mode has self-interactions that become important as soon as the density field becomes non-linear. These self-interactions lead to a suppression of the field in high-density environments, and restore gravity to General Relativity. The code uses a multi-grid relaxation scheme to solve the non-linear field equation in the quasi-static approximation. We perform simulations of a flat self-accelerating DGP model without cosmological constant. However, the type of non-linear interactions of the brane-bending mode, which are the focus of this study, are generic to a wide class of braneworld cosmologies. The results of the DGP simulations are compared with standard gravity simulations assuming the same expansion history, and with DGP simulations using the linearized equation for the brane bending mode. This allows us to isolate the effects of the non-linear self-couplings of the field which are noticeable already on quasi-linear scales. We present results on the matter power spectrum and the halo mass function, and discuss the behavior of the brane bending mode within cosmological structure formation. We find that, independently of CMB constraints, the self-accelerating DGP model is strongly constrained by current weak lensing and cluster abundance measurements.

  16. A consistent orbital stability analysis for the GJ 581 system

    SciTech Connect (OSTI)

    Joiner, David A.; Sul, Cesar; Kress, Monika E.; Dragomir, Diana; Kane, Stephen R.

    2014-06-20

    We apply a combination of N-body modeling techniques and automated data fitting with Monte Carlo Markov Chain uncertainty analysis of Keplerian orbital models to RV data to determine long-term stability of the planetary system GJ 581. We find that while there are stability concerns with the four-planet model as published by Forveille et al., when uncertainties in the system are accounted for, particularly stellar jitter, the hypothesis that the four-planet model is gravitationally unstable is not statistically significant. Additionally, the system including proposed planet g by Vogt et al. also shows some stability concerns when eccentricities are allowed to float in the orbital fit, yet when uncertainties are included in the analysis, the system including planet g also cannot be proven to be unstable. We present revised reduced ?{sup 2} values for Keplerian astrocentric orbital fits assuming four-planet and five-planet models for GJ 581 under the condition that best fits must be stable, and we find no distinguishable difference by including planet g in the model. Additionally, we present revised orbital element estimates for each, assuming uncertainties due to stellar jitter under the constraint of the system being gravitationally stable.

  17. Consistent scenario for B{yields}PS decays

    SciTech Connect (OSTI)

    Delepine, D.; Lucio M, J. L.; Mendoza S, J. A.; Ramirez, Carlos A.

    2008-12-01

    We consider B{yields}PS decays where P stands for pseudoscalar and S for a heavy (1500 MeV) scalar meson. We achieve agreement with available experimental data, which includes two orders of magnitude hierarchy, assuming the scalars mesons are two quark states. The contribution of the dipolar penguin operator O{sub 11} is quantified.

  18. A thermodynamically consistent discontinuous Galerkin formulation for interface separation

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

    Versino, Daniele; Mourad, Hashem M.; Dávila, Carlos G.; Addessio, Francis L.

    2015-07-31

    Our paper describes the formulation of an interface damage model, based on the discontinuous Galerkin (DG) method, for the simulation of failure and crack propagation in laminated structures. The DG formulation avoids common difficulties associated with cohesive elements. Specifically, it does not introduce any artificial interfacial compliance and, in explicit dynamic analysis, it leads to a stable time increment size which is unaffected by the presence of stiff massless interfaces. This proposed method is implemented in a finite element setting. Convergence and accuracy are demonstrated in Mode I and mixed-mode delamination in both static and dynamic analyses. Significantly, numerical resultsmore » obtained using the proposed interface model are found to be independent of the value of the penalty factor that characterizes the DG formulation. By contrast, numerical results obtained using a classical cohesive method are found to be dependent on the cohesive penalty stiffnesses. The proposed approach is shown to yield more accurate predictions pertaining to crack propagation under mixed-mode fracture because of the advantage. Furthermore, in explicit dynamic analysis, the stable time increment size calculated with the proposed method is found to be an order of magnitude larger than the maximum allowable value for classical cohesive elements.« less

  19. Asymptotic, multigroup flux reconstruction and consistent discontinuity factors

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

    Trahan, Travis J.; Larsen, Edward W.

    2015-05-12

    Recent theoretical work has led to an asymptotically derived expression for reconstructing the neutron flux from lattice functions and multigroup diffusion solutions. The leading-order asymptotic term is the standard expression for flux reconstruction, i.e., it is the product of a shape function, obtained through a lattice calculation, and the multigroup diffusion solution. The first-order asymptotic correction term is significant only where the gradient of the diffusion solution is not small. Inclusion of this first-order correction term can significantly improve the accuracy of the reconstructed flux. One may define discontinuity factors (DFs) to make certain angular moments of the reconstructed fluxmore » continuous across interfaces between assemblies in 1-D. Indeed, the standard assembly discontinuity factors make the zeroth moment (scalar flux) of the reconstructed flux continuous. The inclusion of the correction term in the flux reconstruction provides an additional degree of freedom that can be used to make two angular moments of the reconstructed flux continuous across interfaces by using current DFs in addition to flux DFs. Thus, numerical results demonstrate that using flux and current DFs together can be more accurate than using only flux DFs, and that making the second angular moment continuous can be more accurate than making the zeroth moment continuous.« less

  20. Nanohybrid Solar Cells Consisting of Self-Assembled Semiconducting...

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

    Single-Wall Carbon Nanotube and Covalent Organic Polyhedrom (COP)-Fullerene Core-Shell University of Colorado Contact CU About This Technology Technology Marketing SummaryA...