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Sample records for pressure vapor-liquid equilibria

  1. High-pressure vapor-liquid equilibria of two binary systems: Carbon dioxide + cyclohexanol and carbon dioxide + cyclohexanone

    SciTech Connect

    Laugier, S.; Richon, D.

    1997-01-01

    Vapor-liquid equilibria for carbon dioxide + cyclohexanol and carbon dioxide + cyclohexanone were measured using an apparatus based on a static-analytic method with in situ samplings. P, T, x, y measurements were made at pressures up to 22 MPa. The carbon dioxide + cyclohexanol system was studied at 433 and 473 K, and carbon dioxide + cyclohexanone, at 433 and 473 K. The results are correlated by the Redlich-Kwong-Soave and Peng and Robinson equations and several mixing rules. The best fittings are obtained with the Peng-Robinson equation of state and a two-parameter mixing rule, i.e., within 1.1% for both pressures and vapor mole fractions on the carbon dioxide + cyclohexanone system and within 1.9% for pressures and 2.9% for vapor mole fractions on the carbon dioxide + cyclohexanol system. More recent equations by Patel and Teja and Salim and Trebble show no significant advantages.

  2. Vapor-liquid equilibria of binary mixtures containing methane, ethane, and carbon dioxide from molecular simulation

    NASA Astrophysics Data System (ADS)

    Vrabec, J.; Fischer, J.

    1996-07-01

    The NpT + test particle method is used in order to predict vapor-liquid equilibria of the mixtures methane + ethane, methane + carbon dioxide, and carbon dioxide +ethane by molecular simulations. The pure-component molecular models were fitted to the experimental vapor pressures and saturated liquid densities in previous papers, which used the same simulation method for the determination of the phase equilibria. For each binary mixture the two unlike interaction parameters were determined from one experimental excess volume and one excess enthalpy. Based on these molecular models the vapor-liquid phase equilibria were calculated for each mixture at three temperatures. Comparison of the pressure-composition data with experimental results shows the high predictive power of this molecular based procedure. This statement is confirmed by additional comparisons of the pressure-composition diagrams and the pressure-density diagrams with results from equations of state.

  3. Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures.

    PubMed

    Colina, Coray M; Gubbins, Keith E

    2005-02-24

    Perfluoroalkanes have numerous applications (e.g., in the medical field and the chemical industry), and their high affinity for carbon dioxide makes them attractive as surfactants and cosolvents. Although research in this area has grown in the past few years, very little phase-equilibrium data is available in the open literature for these systems. In this work, we present, for the first time, predictions of vapor-liquid and vapor-liquid-liquid equilibria of binary and ternary systems of carbon dioxide/n-perfluoroalkane/n-alkane. Our results are based on the SAFT-VR EOS (statistical associating fluid theory of variable range, equation of state), and we study the influence of temperature, pressure, composition, and chain length on the phase diagram. The predicted phase diagrams are based on temperature-independent binary interaction parameters, and no ternary parameters are introduced. Comparisons to the available experimental and molecular simulation data show that the predicted diagrams should provide a good representation of the phase equilibria.

  4. Isobaric vapor liquid equilibria data for the binary system (glycidyl butyrate + acetone, glycidyl butyrate + carbon tetrachloride, glycidyl butyrate + chloroform) at atmospheric pressure 101 kPa

    NASA Astrophysics Data System (ADS)

    Huang, Qiang; Meng, Qingyi; Ban, Chunlan; Zhang, Rui; Gao, Yingyu

    2016-09-01

    Isobaric vapor liquid equilibria (VLE) for the binary mixtures of glycidyl butyrate(1) + acetone(2), glycidyl butyrate(1) + carbon tetrachloride(2) and glycidyl butyrate(1) + chloroform(2) at 101 kPa were studied. The experimental data were satisfactorily correlated with the models of Wilson, NRTL and UNIQUAC activity coefficients. The activity coefficients for the equilibrium data were obtained by the nonlinear least square method. The average relative deviations between experimental temperatures and calculated temperatures by the Wilson, NRTL and UNIQUAC models were 0.16, 0.16, 0.23% for glycidyl butyrate(1) + chloroform( 2), 0.38, 0.12, 0.27% for glycidylbutyrate(1) + carbon tetrachloride(2), and 0.67, 0.13, 0.54% for glycidyl butyrate(1) + acetone(2). Azeotrope behavior was not found for these systems. The thermodynamic consistency of the correlations was checked by the Herrington's area test.

  5. Isobaric vapor-liquid equilibria in the system methyl propanoate + n-butyl alcohol

    SciTech Connect

    Susial, P.; Ortega, J. . Lab. de Termodinamica y Fisicoquimica)

    1993-10-01

    Isobaric vapor-liquid equilibria were determined at 74.66, 101.32, and 127.99 kPa for binary mixtures containing methyl propanoate + n-butyl alcohol by using a dynamic still with vapor and liquid circulation. No azeotrope was detected. The data were found to be thermodynamically consistent according to the point to point test. Application of the group-contribution models ASOG, UNIFAC, and modified UNIFAC to the activity coefficients at the three pressures studied gives average errors of less than 10%, 11%, and 3%, respectively.

  6. Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals.

    PubMed

    Goel, Himanshu; Butler, Charles L; Windom, Zachary W; Rai, Neeraj

    2016-07-12

    Recent developments in dispersion corrected and nonlocal density functionals are aimed at accurately capturing dispersion interactions, a key shortcoming of local and semilocal approximations of density functional theory. These functionals have shown significant promise for dimers and small clusters of molecules as well as crystalline materials. However, their efficacy for predicting vapor liquid equilibria is largely unexplored. In this work, we examine the accuracy of dispersion-corrected and nonlocal van der Waals functionals by computing the vapor liquid coexistence curves (VLCCs) of hydrofluoromethanes. Our results indicate that the PBE-D3 functional performs significantly better in predicting saturated liquid densities than the rVV10 functional. With the PBE-D3 functional, we also find that as the number of fluorine atoms increase in the molecule, the accuracy of saturated liquid density prediction improves as well. All the functionals significantly underpredict the saturated vapor densities, which also result in an underprediction of saturated vapor pressure of all compounds. Despite the differences in the bulk liquid densities, the local microstructures of the liquid CFH3 and CF2H2 are relatively insensitive to the density functional employed. For CF3H, however, rVV10 predicts slightly more structured liquid than the PBE-D3 functional.

  7. Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals.

    PubMed

    Goel, Himanshu; Butler, Charles L; Windom, Zachary W; Rai, Neeraj

    2016-07-12

    Recent developments in dispersion corrected and nonlocal density functionals are aimed at accurately capturing dispersion interactions, a key shortcoming of local and semilocal approximations of density functional theory. These functionals have shown significant promise for dimers and small clusters of molecules as well as crystalline materials. However, their efficacy for predicting vapor liquid equilibria is largely unexplored. In this work, we examine the accuracy of dispersion-corrected and nonlocal van der Waals functionals by computing the vapor liquid coexistence curves (VLCCs) of hydrofluoromethanes. Our results indicate that the PBE-D3 functional performs significantly better in predicting saturated liquid densities than the rVV10 functional. With the PBE-D3 functional, we also find that as the number of fluorine atoms increase in the molecule, the accuracy of saturated liquid density prediction improves as well. All the functionals significantly underpredict the saturated vapor densities, which also result in an underprediction of saturated vapor pressure of all compounds. Despite the differences in the bulk liquid densities, the local microstructures of the liquid CFH3 and CF2H2 are relatively insensitive to the density functional employed. For CF3H, however, rVV10 predicts slightly more structured liquid than the PBE-D3 functional. PMID:27295451

  8. Vapor-Liquid Equilibria Using the Gibbs Energy and the Common Tangent Plane Criterion

    ERIC Educational Resources Information Center

    Olaya, Maria del Mar; Reyes-Labarta, Juan A.; Serrano, Maria Dolores; Marcilla, Antonio

    2010-01-01

    Phase thermodynamics is often perceived as a difficult subject with which many students never become fully comfortable. The Gibbsian geometrical framework can help students to gain a better understanding of phase equilibria. An exercise to interpret the vapor-liquid equilibrium of a binary azeotropic mixture, using the equilibrium condition based…

  9. Experimental measurements of vapor-liquid equilibria of the H2O + CO2 + CH4 ternary system

    USGS Publications Warehouse

    Qin, J.; Rosenbauer, R.J.; Duan, Zhenhao

    2008-01-01

    Reported are the experimental measurements on vapor-liquid equilibria in the H2O + CO2 + CH4 ternary system at temperatures from (324 to 375) K and pressures from (10 to 50) MPa. The results indicate that the CH4 solubility in the ternary mixture is about 10 % to 40 % more than that calculated by interpolation from the Henry's law constants of the binary system, H2O + CH4, and the solubility of CO2 is 6 % to 20 % more than what is calculated by the interpolation from the Henry's law constants of the binary mixture, H 2O + CO2. ?? 2008 American Chemical Society.

  10. Isothermal vapor-liquid equilibria for the binary systems of chlorine with difluoromethane, chlorodifluoromethane, and dichlorodifluoromethane at 10 C

    SciTech Connect

    Kang, Y.W.; Cho, S.Y.; Nah, I.W.

    1998-07-01

    Isothermal vapor-liquid equilibria for difluoromethane + chlorine, chlorodifluoromethane + chlorine, and dichlorodifluoromethane + chlorine have been measured. The experimental data are correlated with the Peng-Robinson equation of state, and the relevant parameters are presented. All of the binary systems form minimum boiling homogeneous azeotropes at the experimental conditions. The correlation of the vapor-liquid equilibria was found to be in good agreement with the experimental data.

  11. Vapor-liquid equilibria of hydrocarbons and fuel oxygenates

    SciTech Connect

    Wu, H.S.; Pividal, K.A.; Sandler, S.I. . Dept. of Chemical Engineering)

    1991-10-01

    In this paper, the authors report the pure component vapor pressures of methyl tert-butyl ether (MTBE), 2,2,4-trimethylpentane (TMP), and methylcyclohexane (MCH) and P-T-x-y data for MTBE separately with TMP and MCH, for MTBE with four- and eleven-component simulated gasoline mixtures, and for ethanol (ETOH) with the eleven-component simulated gasoline mixture over a temperature range from 15 to 60 [degrees]C. In addition we report static cell (P-T-x) data at -6.7 [degrees]C for the same mixtures. The data the authors report here is useful for developing activity coefficient and equation of state models to predict the shift in equilibrium pressures and vapor compositions when oxygenates, such as ethers or alcohols, are added to gasoline in order to increase the octane rating and/or decrease pollution emissions on combustion.

  12. Vapor-liquid equilibria for copolymer+solvent systems: Effect of intramolecular repulsion

    SciTech Connect

    Gupta, R.B.; Prausnitz, J.M.

    1995-03-01

    Role of intramolecular interactions in blend miscibility is well documented for polymer+copolymer mixtures. Some copolymer+polymer mixtures are miscible although their corresponding homopolymers are not miscible; for example, over a range of acrylonitrile content, styrene/acrylonitrile copolymers are miscible with poly(methyl methacrylate) but neither polystyrene nor polyacrylonitrile is miscible with poly(methyl methacrylate). Similarly, over a composition range, butadiene/acrylonitrile copolymers are miscible with poly(vinyl chloride) while none of the binary combinations of the homopolymers [polybutadiene, polyacrylonitrile, and poly(vinyl chloride)] are miscible. This behavior has been attributed to ``intramolecular repulsion`` between unlike copolymer segments. We have observed similar behavior in vapor-liquid equilibria (VLE) of copolymer+solvent systems. We find that acrylonitrile/butadiene copolymers have higher affinity for acetonitrile solvent than do polyacrylonitrile or polybutadiene. We attribute this non-intuitive behavior to ``intramolecular repulsion`` between unlike segments of the copolymer. This repulsive interaction is weakened when acetonitrile molecules are in the vicinity of unlike copolymer segments, favoring copolymer+solvent miscibility. We find similar behavior when acetonitrile is replaced by methyl ethyl ketone. To best knowledge, this effect has not been reported previously for VLE. We have obtained VLE data for mixtures containing a solvent and a copolymer as a function of copolymer composition. It appears that, at a given solvent partial pressure, there may be copolymer composition that yields maximum absorption of the solvent. This highly non-ideal VLE phase behavior may be useful for optimum design of a membrane for a separation process.

  13. Vapor-Liquid Equilibria for Some Concentrated Aqueous PolymerSolutions

    SciTech Connect

    Striolo, Alberto; Prausnitz, John M.

    1999-07-01

    Vapor-liquid-equilibrium data were obtained for binary aqueous solutions of six water-soluble linear polymers in the range 70-95 C. A classical gravimetric sorption method was used to measure the amount of solvent absorbed as a function of vapor-phase water pressure. Polymers studied were polyvinylpyrrolidone, polyethyleneoxide, polyvinylalcohol, hydroxyethylcellulose, polyethylenimine, polymethylvinylether. The experimental data were reduced with Hino's lattice model that distinguished the interactions due to London dispersion forces and those due to hydrogen bonding.

  14. Vapor-liquid equilibria for the systems difluoromethane + chlorodifluoromethane, difluoromethane + dichlorodifluoromethane, and difluoromethane + chloromethane at 10.0 C

    SciTech Connect

    Kang, Y.W.; Chung, K.Y.

    1996-05-01

    Isothermal vapor-liquid equilibria for the three binary systems (difluoromethane + chlorodifluoromethane, difluoromethane + dichlorodifluoromethane, and difluoromethane + chloromethane) have been measured at 10.0 C. The experimental data for the binary systems are correlated with the Wilson equation and the relevant parameters are presented. The difluoromethane + dichlorodifluoromethane system forms a minimum boiling azeotrope, but the others do not.

  15. Vapor-liquid equilibria for the systems difluoromethane + hydrogen fluoride, dichlorodifluoromethane + hydrogen fluoride, and chlorine + hydrogen fluoride

    SciTech Connect

    Kang, Y.W.

    1998-01-01

    Isothermal vapor-liquid equilibria for difluoromethane + hydrogen fluoride, dichlorodifluoromethane + hydrogen fluoride, and chlorine + hydrogen fluoride have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. The binary system difluoromethane + hydrogen fluoride forms a homogeneous liquid phase, and the others form minimum boiling heterogeneous azeotropes at the experimental conditions.

  16. Study on vapor-liquid equilibria and surface tensions for nonpolar fluids by renormalization group theory and density gradient theory.

    PubMed

    Fu, Dong

    2006-10-01

    An equation of state (EOS) applicable for both the uniform and nonuniform fluids is established by using the density-gradient theory (DGT). In the bulk phases, the EOS reduces to statistical associating fluid theory (SAFT). By combining the EOS with the renormalization group theory (RGT), the vapor-liquid-phase equilibria and surface tensions for 10 nonpolar chainlike fluids are investigated from low temperature up to the critical point. The obtained results agree well with the experimental data.

  17. Vapor-liquid equilibria for the binary difluoromethane (R-32) + propane (R-290) mixture

    SciTech Connect

    Higashi, Y. . Dept. of Mechanical Engineering)

    1999-03-01

    The vapor-liquid equilibrium of the mixture composed of difluoromethane (R-32) and propane (R-290) was studied in the temperature range between 273.15 and 313.15 K. The experimental uncertainties of temperature, pressure, and composition measurements were estimated to be within [+-]10 mK, [+-]3 kPa, and [+-]0.4 mol%, respectively. Comparisons between the present data and available experimental data were made using the Helmholz free energy mixture model (HMM) adopted in the thermophysical properties program package, REFPOP 6.0, as a baseline. In addition, the existence of an azeotrope and the determination of new adjustable parameters for HMM for the R-32 + R-290 mixture are discussed.

  18. Vapor-liquid equilibria for the binary difluoromethane (R-32) + propane (R-290) mixture

    SciTech Connect

    Higashi, Y.

    1999-03-01

    The vapor-liquid equilibrium of the mixture composed of difluoromethane (R-32) and propane (R-290) was studied in the temperature range between 273.15 and 313.15 K. The experimental uncertainties of temperature, pressure, and composition measurements were estimated to be within {+-}10 mK, {+-}3 kPa, and {+-}0.4 mol%, respectively. Comparisons between the present data and available experimental data were made using the Helmholz free energy mixture model (HMM) adopted in the thermophysical properties program package, REFPOP 6.0, as a baseline. In addition, the existence of an azeotrope and the determination of new adjustable parameters for HMM for the R-32 + R-290 mixture are discussed.

  19. Molecular dynamics study on evaporation and reflection of monatomic molecules to construct kinetic boundary condition in vapor-liquid equilibria

    NASA Astrophysics Data System (ADS)

    Kobayashi, Kazumichi; Hori, Kazumasa; Kon, Misaki; Sasaki, Kiyofumi; Watanabe, Masao

    2016-09-01

    Using molecular dynamics simulations, the present study investigates the precise characteristics of evaporating and reflecting monatomic molecules (argon) composing a kinetic boundary condition (KBC) in a vapor-liquid equilibria. We counted the evaporating and reflecting molecules utilizing two boundaries (vapor and liquid boundaries) proposed by the previous studies (Meland et al. in Phys Fluids 16:223-243, 2004; Gu et al. in Fluid Phase Equilib 297:77-89, 2010). In the present study, we improved the method using the two boundaries incorporating the concept of the spontaneously evaporating molecular mass flux. The present method allows us to count the evaporating and reflecting molecules easily, to investigate the detail motion of the evaporating and reflecting molecules, and also to evaluate the velocity distribution function of the KBC at the vapor-liquid interface, appropriately. From the results, we confirm that the evaporating and reflecting molecules in the normal direction to the interface have slightly faster and significantly slower average velocities than that of the Maxwell distribution at the liquid temperature, respectively. Also, the stall time of the reflecting molecules at the interphase that is the region in the vicinity of the vapor-liquid interface is much shorter than those of the evaporating molecules. Furthermore, we discuss our method for constructing the KBC that incorporates condensation and evaporation coefficients. Based on these results, we suggest that the proposed method is appropriate for investigating KBC in various nonequilibrium states or multi-component systems.

  20. Application of an extended Lee-Kesler corresponding-states technique to prediction of vapor-liquid equilibria in multicomponent mixtures containing polar components

    SciTech Connect

    Johnson, J.K.; Rowley, R.L. )

    1989-03-01

    Mixing rules for an extended Lee-Kesler (ELK) corresponding-states method for prediction of thermodynamic properties are presented. The mixing rules, which do not contain adjustable parameters, permit calculation of vapor-liquid equilibria in mixtures containing one or more polar components. While a single heat-of-mixing datum may be included for strongly associating components, generally only pure component properties are used in the calculations. A comparison of calculated bubble-point pressures and equilibrium vaporization ratios to experimental values is made for 26 ternary mixtures (791 points) and 5 quaternary mixtures (175 points). Bubble-point pressures are predicted quite well with ELK (9.1% AAD for ternaries and 7.9% for quaternaries). Composition predictions are difficult to compare in multicomponent systems, but ELK predictions appear to be acceptable on both a system-by-system and an overall AAD basis.

  1. Vapor liquid equilibria on the ternary lithium fluoride-sodium fluoride-beryllium fluoride system

    NASA Astrophysics Data System (ADS)

    Fukuda, Grant Takeshi

    Molten mixtures of LiF, NaF, and BeF2 (FLiNaBe) have been proposed as a liquid first wall for selected fusion reactor designs. Because currently envisaged reactor technologies for igniting and/or sustaining a, fusion reaction require vacuum conditions, the volatility of these liquids is an issue for concern. Many physical properties of the ternary LiF-NaF-BeF 2 (FLiNaBe) system have already been studied as part of the molten salt reactor program, but the vapor pressure has not been measured. A study of the vapor liquid equilibrium of FLiNaBe by Thermogravimetric Analysis (TGA) and Knudsen Cell Mass Spectrometry (KCMS) is presented. The ternary system is treated as a pseudo-binary system by fixing the ratio of LiF:NaF and varying the amount of BeF2. Measurements have been performed over a composition range of 0.3--0.8 mole fraction BeF2 and from 875--975K. Experimental data, are correlated in terms of the BeF 2 activity coefficient. Measurements were also carried out on the binary systems LiF-BeF2 and NaF-BeF2. Measured values of the BeF2 activity coefficient in the binary LiF-BeF2 and NaF-BeF2 systems compare satisfactorily with previous results published in the research literature. The vapor phase of FLiNaBe was found to consist of primarily the species BeF2, LiBeF3, and NaBeF 3 over the temperature and composition range studied. Mixtures of BeF2-containing fluoride salts are highly non-ideal; the BeF2 activity coefficient exhibits both positive and negative deviations from ideality over the composition range studied. An associated solution model with 3 adjustable parameters is used to fit the BeF2 activity coefficient data of the LiF-BeF2 and NaF-BeF2 systems. The parameters obtained from fitting binary data are then used to fit the ternary system. The extension of the model to the ternary system results in a single additional parameter that can only be determined from fitting ternary data. Overall the agreement between the model and experimental data is within

  2. Determination of vapor-liquid equilibrium data in microfluidic segmented flows at elevated pressures using Raman spectroscopy.

    PubMed

    Luther, Sebastian K; Stehle, Simon; Weihs, Kristian; Will, Stefan; Braeuer, Andreas

    2015-08-18

    A fast, noninvasive, and efficient analytical measurement strategy for the characterization of vapor-liquid equilibria (VLE) is presented, which is based on phase (state of matter) selective Raman spectroscopy in multiphase flows inside microcapillay systems (MCS). Isothermal VLE data were measured in binary and ternary mixtures composed of acetone, water, carbon dioxide or nitrogen at elevated pressures up to 10 MPa and temperatures up to 333 K. For validation, the obtained data were compared with literature data and reference measurements in a high-pressure variable volume cell. Additionally, the mixtures were investigated at temperatures and pressures where no data is available in literature to extend the high-pressure VLE database. PMID:26171990

  3. A Vapor-Liquid Equilibria Model for Hydrofluorocarbons and Their Binary Mixtures

    NASA Astrophysics Data System (ADS)

    Li, Jin; Sato, Haruki; Yokozeki, Akimichi; Watanabe, Koichi

    A novel thermodynamic model has been proposed so as to calculate the thermodynamic properties at the vapor-liquid coexistence of HFC (hydrofluorocarbon) refrigerants and their binary mixtures. This model has been developed by modifying the Patel-Teja equation, well-known cubic equation of state, for HFC refrigerants, R- 32, R-125, R-134a, and their binary mixtures for temperatures from 220 K to their critical temperatures. The developed model has features in calculating various thermodynamic properties with ease but accurately. The calculated results on the vapor-liquid equilibrium (VLE) properties by the present model illustrate its superiority to the conventional cubic equations of state. A comparison of the proposed model with the so-called modified Benedict-Webb-Rubin (MBWR) model and the multi-term Helmholtz function model confirms equivalent effectiveness and accuracy by the present model and, therefore, it would be concluded that the proposed model is very powerful in various practical application in refrigeration industry.

  4. Vapor-liquid equilibria for methanol + ethanol + calcium chloride, + ammonium iodide, and + sodium iodide at 298.15 K

    SciTech Connect

    Yamamoto, Hideki; Terano, Tamotsu; Nishi, Yasuharu; Tokunaga, Junji

    1995-03-01

    Recently, an alternative extractive distillation using a salt as extractive solvent has attracted attention. Vapor-liquid equilibria for methanol + ethanol + CaCl{sub 2}, + NH{sub 4}I, and + NaI were measured at 298.15 {+-} 0.05 K using a static method. The data obtained in this apparatus were confirmed by comparison with the literature data of ethanol + water and ethanol + water + CaCl{sub 2} and tested for thermodynamic consistency. Any salt used in this work exerted salting-in effect on the methanol + ethanol system, the magnitude of which was CaCl{sub 2} > NaI > NH{sub 4}I. The observed data were correlated by use of Hala`s equation, and {beta} was determined for each system. The calculated result of each system reproduced experimental data within an accuracy of {+-}2.12% in vapor-phase mole fraction. From the results of comparison of {beta} obtained in this work with the kind of salt additive for methanol + ethanol and ethanol + water systems, it was found that {beta} depended mainly on the kind of salt but not on the kind of solvent mixture. The application of Hala`s model for an alcohol + alcohol + salt system was confirmed at a temperature of 298.15 K.

  5. Vapor-liquid equilibria of copolymer + solvent and homopolymer + solvent binaries: New experimental data and their correlation

    SciTech Connect

    Gupta, R.B.; Prausnitz, J.M.

    1995-07-01

    Sixty-four isothermal data sets for vapor-liquid equilibria (VLE) for polymer + solvent binaries have been obtained using a gravimetric sorption technique, in the range of 23.5--80 C. Solvents studied were acetone, acetonitrile, 1-butanol, 1,2-dichloroethane, chloroform, cyclohexane, hexane, methanol, octane, pentane, and toluene. Copolymers studied were poly(acrylonitrile-co-butadiene), poly(styrene-co-acrylonitrile), poly(styrene-co-butadiene), poly(styrene-co-butyl methacrylate), poly(vinyl acetate-co-ethylene), and poly(vinyl acetate-co-vinyl chloride). All copolymers were random copolymers. Some homopolymers were also studied: polyacrylonitrile, polybutadiene, poly(butyl methacrylate), poly(ethylene oxide), polystyrene, and poly(vinyl acetate). The composition of the copolymer may have a surprising effect on VLE. Normally, deviation from ideal behavior lies between those of the constituent homopolymers, according to the copolymer composition, as observed for cyclohexane + poly(ethylene-co-vinyl acetate) and chloroform + poly(styrene-co-butyl methacrylate). However, the strong nonideal behavior observed for systems containing hydrocarbons and poly(butadiene-co-acrylonitrile) shows that the effect of acrylonitrile is in excess of that expected form the copolymer composition. The perturbed hard-sphere chain (PHSC) equation of state was used to represent VLE of the copolymer solutions studied here.

  6. Isothermal vapor-liquid equilibria for the systems 1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride

    SciTech Connect

    Kang, Y.W.; Lee, Y.Y.

    1997-03-01

    Isothermal vapor-liquid equilibria for the three binary systems (1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride) have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. All of the systems form minimum boiling heterogeneous azeotropes.

  7. Isobaric vapor-liquid equilibria of octane + 1-butanol, + 2-butanol, and + 2-methyl-2-propanol at 101.3 kPa

    SciTech Connect

    Hiaki, T.; Taniguchi, A.; Tsuji, T.; Hongo, M.; Kojima, K.

    1996-09-01

    Isobaric vapor-liquid equilibria were measured for three binary systems of 1-butanol + octane, 2-butanol + octane, and 2-methyl-2-propanol + octane at 101.3 kPa. The measurements were made in an equilibrium still with circulation of both the vapor and liquid phases. Both 1-butanol + octane and 2-butanol + octane form a minimum boiling azeotrope. 2-Methyl-2-propanol + octane is a nonazeotrope. The activity coefficients of three binary systems were best correlated with the Wilson equation.

  8. Vapor-liquid equilibria of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems

    SciTech Connect

    Mun, S.Y.; Lee, H.

    1999-12-01

    Vapor-liquid equilibrium data of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems were measured at 60, 160, 300, and 760 mmHg at temperatures ranging from 315 to 488 K. The apparatus used in this work is a modified still especially designed for the measurement of low-pressure VLE, in which both liquid and vapor are continuously recirculated. For the analysis of salt-containing solutions, a method incorporating refractometry and gravimetry was used. From the experimental measurements, the effect of lithium bromide on the VLE behavior of water + 1,3-propanediol was investigated. The experimental data of the salt-free system were successfully correlated using the Wilson, NRTL, and UNIQUAC models. In addition, the extended UNIQUAC model of Sander et al. was applied to the VLE calculation of salt-containing mixtures.

  9. Isobaric vapor-liquid equilibria for binary systems α-phenylethylamine + toluene and α-phenylethylamine + cyclohexane at 100 kPa

    NASA Astrophysics Data System (ADS)

    Wu, Xiaoru; Gao, Yingyu; Ban, Chunlan; Huang, Qiang

    2016-09-01

    In this paper the results of the vapor-liquid equilibria study at 100 kPa are presented for two binary systems: α-phenylethylamine(1) + toluene (2) and (α-phenylethylamine(1) + cyclohexane(2)). The binary VLE data of the two systems were correlated by the Wilson, NRTL, and UNIQUAC models. For each binary system the deviations between the results of the correlations and the experimental data have been calculated. For the both binary systems the average relative deviations in temperature for the three models were lower than 0.99%. The average absolute deviations in vapour phase composition (mole fractions) and in temperature T were lower than 0.0271 and 1.93 K, respectively. Thermodynamic consistency has been tested for all vapor-liquid equilibrium data by the Herrington method. The values calculated by Wilson and NRTL equations satisfied the thermodynamics consistency test for the both two systems, while the values calculated by UNIQUAC equation didn't.

  10. Vapor-liquid equilibria for the system benzene-thiophene-methanol

    SciTech Connect

    Triday, J.O.; Rodriguez, P.

    1985-01-01

    Isothermal vapor pressure data over the whole range of composition were obtained for the system benzene-thiophene-methanol. Data were taken at temperatures of 35, 40, and 45 /sup 0/C by using a static equilibrium cell. The systems benzene-methanol and thiophene-methanol are highly nonideal, while the system benzene-thiophene shows a very small deviation from ideality. The models suggested by Wilson and by Renon and Prausnitz (NRTL) and the modified equation of Abrams and Prausnitz (UNIQUAC) were used in the reduction of data. Physical parameters of these equations obtained from the binary data were used to predict the ternary system. The Wilson equation gives the best fit for the binary as well as the ternary data. Also, this equation gives the best prediction for the ternary system.

  11. Isobaric vapor-liquid equilibria in the systems methyl 1,1-dimethylethyl ether + hexane and + heptane

    SciTech Connect

    Wisniak, J.; Magen, E.; Shachar, M.; Zeroni, I.; Segura, H.; Reich, R.

    1997-03-01

    The vapor-liquid equilibrium at 94 kPa has been determined for the binary systems of methyl 1,1-dimethylethyl ether (MTBE) with hexane and with heptane. Both systems deviate slightly from ideal behavior, can be described as regular solutions, and do not present an azeotrope. The activity coefficients and boiling point of the solutions were correlated with its composition by the Redlich-Kister, Wohl, Wilson, UNIQUAC, NRTL, and Wisniak-Tamir equations.

  12. High-pressure vapor-liquid equilibrium for R-22 + ethanol and R-22 + ethanol + water

    SciTech Connect

    Elbaccouch, M.M.; Raymond, M.B.; Elliott, J.R.

    2000-04-01

    High-pressure vapor-liquid equilibrium (VLE) data for the systems CO{sub 2} + methanol at 313.05 K, CO{sub 2} + ethanol at 323.55, 325.15, and 333.35 K, R-22 (chlorodifluoromethane) + ethanol at 343.25, 361.45, and 382.45 K, and R-22 + ethanol + water at 351.55, 362.65, and 371.85 K are obtained using a circulation-type VLE apparatus. The apparatus is tested with measurements of the CO{sub 2} + methanol and CO{sub 2} + ethanol systems. The experimental data are correlated using the Peng-Robinson and Elliott-Suresh-Donohue equations of state.

  13. Transient-pressure analysis in geothermal steam reservoirs with an immobile vaporizing liquid phase

    USGS Publications Warehouse

    Moench, A.F.; Atkinson, P.G.

    1978-01-01

    A finite-difference model for the radial horizontal flow of steam through a porous medium is used to evaluate transient-pressure behavior in the presence of an immobile vaporizing or condensing liquid phase. Graphs of pressure drawdown and buildup in terms of dimensionless pressure and time are obtained for a well discharging steam at a constant mass flow rate for a specified time. The assumptions are made that the steam is in local thermal equilibrium with the reservoir rocks, that temperature changes are due only to phase change, and that effects of vapor-pressure lowering are negligible. Computations show that when a vaporizing liquid phase is present the pressure drawdown exhibits behavior similar to that observed in noncondensable gas reservoirs, but delayed in time. A theoretical analysis allows for the computation of this delay and demonstrates that it is independent of flow geometry. The response that occurs upon pressure buildup is markedly different from that in a noncondensable gas system. This result may provide a diagnostic tool for establishing the existence of phase-change phenomena within a reservoir. ?? 1979.

  14. Experimental Determination of Densities and Isobaric Vapor-Liquid Equilibria of Methyl Acetate and Ethyl Acetate with Alcohols (C3 and C4) at 0.3 MPa

    NASA Astrophysics Data System (ADS)

    Susial, Pedro; Estupiñan, Esteban J.; Castillo, Victor D.; Rodríguez-Henríquez, José J.; Apolinario, José C.

    2013-10-01

    The densities and excess volumes were determined at 298.15 K for the methyl acetate + 1-propanol, methyl acetate + 1-butanol, and ethyl acetate + 1-butanol mixtures. The vapor-liquid equilibria data at 0.3 MPa for these binary systems were obtained using a stainless steel equilibrium still. The activity coefficients were obtained from the experimental data using the Hayden and O’Connell method and the Yen and Woods equation. The binary systems in this study showed positive deviations from ideality. The experimental VLE data were verified with the point-to-point test of van Ness using the Barker routine and the Fredenslund criterion. The different versions of the UNIFAC and the ASOG group contribution models were applied.

  15. Thermal-hydraulic behaviors of vapor-liquid interface due to arrival of a pressure wave

    SciTech Connect

    Inoue, Akira; Fujii, Yoshifumi; Matsuzaki, Mitsuo

    1995-09-01

    In the vapor explosion, a pressure wave (shock wave) plays a fundamental role for triggering, propagation and enhancement of the explosion. Energy of the explosion is related to the magnitude of heat transfer rate from hot liquid to cold volatile one. This is related to an increasing rate of interface area and to an amount of transient heat flux between the liquids. In this study, the characteristics of transient heat transfer and behaviors of vapor film both on the platinum tube and on the hot melt tin drop, under same boundary conditions have been investigated. It is considered that there exists a fundamental mechanism of the explosion in the initial expansion process of the hot liquid drop immediately after arrival of pressure wave. The growth rate of the vapor film is much faster on the hot liquid than that on the solid surface. Two kinds of roughness were observed, one due to the Taylor instability, by rapid growth of the explosion bubble, and another, nucleation sites were observed at the vapor-liquid interface. Based on detailed observation of early stage interface behaviors after arrival of a pressure wave, the thermal fragmentation mechanism is proposed.

  16. Prediction of vapor-liquid equilibria with the LCVM model: Systems containing light gases with medium and high molecular weight compounds

    SciTech Connect

    Boukouvalas, C.J.; Magoulas, K.G.; Stamataki, S.K.; Tassios, D.P.

    1997-12-01

    The LCVM model (Boukouvalas et al., 1994) is applied to the prediction of vapor-liquid equilibria (VLE) for a variety of binary, ternary, and multicomponent mixtures involving gaseous components (CH{sub 4}, H{sub 2}S, C{sub 2}H{sub 6}, C{sub 3}H{sub 8}, and CO{sub 2}) with medium and high molecular weight hydrocarbons and/or polar compounds. New interaction parameters (CH{sub 4}/{single_bond}CH{sub 2}{single_bond}, CH{sub 4}/{single_bond}OCCOH, and CH{sub 4}/gases) are evaluated, and some existing ones (H{sub 2}S/{single_bond}CH{sub 2}{single_bond}, CH{sub 4}/ACH, CH{sub 4}/ACCH{sub 2}, and C{sub 2}H{sub 6}/ACCH{sub 2}) are reevaluated by using additional data. Very satisfactory results are obtained in all cases, even for asymmetric systems, where the MHV2 model (Dahl et al., 1991) fails. Of special interest are the successful results for the multicomponent systems that involve up to 24 components, including a H{sub 2}S-rich sour gas mixture. LCVM is, thus, a powerful model for the prediction of VLE for a broad range of binary and multicomponent systems.

  17. Vapor-liquid equilibria for difluoromethane + dichloromethane at 303.2 and 313.2 K and 1,1-difluoroethane + vinyl chloride at 303.2 and 323.2 K

    SciTech Connect

    Lim, J.S.; Lee, Y.W.; Lee, Y.Y.

    1997-05-01

    Isothermal vapor-liquid equilibria for difluoromethane (HFC-32) + dichloromethane at 303.2 K and 313.2 K and 1,1-difluoroethane (HFC-152a) + vinyl chloride at 303.2 K and 323.2 K were measured in a circulation-type apparatus. The experimental data were correlated with the Peng-Robinson equation of state using the Wong and Sandler mixing rule, and the relevant parameters are presented.

  18. Vapor-liquid equilibria for hydrogen fluoride + difluoromethane, + 1,1,1,2-tetrafluoroethane, and + 1-chloro-1,2,2,2-tetrafluoromethane at 283.3 and 298.2 K

    SciTech Connect

    Lee, J.; Kim, H.; Lim, J.S.; Kim, J.D.; Lee, Y.Y.

    1996-01-01

    The production of refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is essential to known the phase behavior of these mixtures. Isothermal vapor-liquid equilibria for hydrogen fluoride (HF) + difluoromethane (HFC-32), HF + 1,1,1,2-tetrafluoroethane (HFC-134a), and HF + 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) were measured by the P-T-x method at 283.3 and 298.2 K. Vapor compositions were calculated from these results. Among these systems, the HF + HFC-134a and HF + HCFC-124 systems exhibit minimum boiling azeotropes at both temperatures.

  19. Comparison of united-atom potentials for the simulation of vapor-liquid equilibria and interfacial properties of long-chain n-alkanes up to n-C100.

    PubMed

    Müller, Erich A; Mejía, Andrés

    2011-11-10

    Canonical ensemble molecular dynamics (MD) simulations are reported which compute both the vapor-liquid equilibrium properties (vapor pressure and liquid and vapor densities) and the interfacial properties (density profiles, interfacial tensions, entropy and enthalpy of surface formation) of four long-chained n-alkanes: n-decane (n-C(10)), n-eicosane (n-C(20)), n-hexacontane (n-C(60)), and n-decacontane (n-C(100)). Three of the most commonly employed united-atom (UA) force fields for alkanes (SKS: Smit, B.; Karaborni, S.; Siepmann, J. I. J. Chem. Phys. 1995,102, 2126-2140; J. Chem. Phys. 1998,109, 352; NERD: Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905-9911; and TraPPE: Martin M. G.; Siepmann, J. I. J. Phys. Chem. B1998, 102, 2569-2577.) are critically appraised. The computed results have been compared to the available experimental data and those fitted using the square gradient theory (SGT). In the latter approach, the Lennard-Jones chain equation of state (EoS), appropriately parametrized for long hydrocarbons, is used to model the homogeneous bulk phase Helmholtz energy. The MD results for phase equilibria of n-decane and n-eicosane exhibit sensible agreement both to the experimental data and EoS correlation for all potentials tested, with the TraPPE potential showing the lowest deviations. However, as the molecular chain increases to n-hexacontane and n-decacontane, the reliability of the UA potentials decreases, showing notorious subpredictions of both saturated liquid density and vapor pressure. Based on the recommended data and EoS results for the heaviest hydrocarbons, it is possible to attest, that in this extreme, the TraPPE potential shows the lowest liquid density deviations. The low absolute values of the vapor pressure preclude the discrimination among the three UA potentials studied. On the other hand, interfacial properties are very sensitive to the type of UA potential thus allowing a differentiation of the

  20. Vapor-liquid equilibria for the systems composed of 1-chloro-1,1-difluoroethane, 1,1-dichloro-1-fluoroethane, and 1,1,1-trichloroethane at 50.1 C

    SciTech Connect

    Kang, Y.W.; Lee, Y.Y.

    1996-03-01

    Isothermal vapor-liquid equilibria for the three binary systems 1-chloro-1,1-difluoroethane + 1,1-dichloro-1-fluoroethane, 1-chloro-1,1-difluoroethane + 1,1,1-trichloroethane, and 1,1-dichloro-1-fluoroethane + 1,1,1-trichloroethane and the ternary system 1-chloro-1,1-difluoromethane + 1,1-dichloro-1-fluoroethane + 1,1,1-trichloroethane have been measured at 50.1 C. The experimental data for the binary systems are correlated with the Peng-Robinson equation of state, and the relevant parameters are presented. The predicted results for the ternary system were found to be in good agreement with the experimental data.

  1. Densities and vapor-liquid equilibria in binary mixtures formed by propyl methanoate + ethanol, + propan-1-ol, and + butan-1-ol at 160.0 kPa

    SciTech Connect

    Falcon, J.; Ortega, J.; Gonzalez, E.

    1996-07-01

    Densities and excess volumes were determined at 298.15 K for propyl methanoate + ethanol, + propan-1-ol, and + butan-1-ol. The results of those quantities were then correlated to get the concentrations of vapor-liquid equilibrium obtained isobarically at 160 kPa for the same mixtures. Two mixtures show azeotropes: for propyl methanoate (1) + ethanol (2), x{sub 1} = 0.443 at T = 358.7 K; and for propyl methanoate (1) + propan-1-ol (2), x{sub 1} = 0.762 at T = 368.2 K. The mixtures are thermodynamically consistent, and the predictions made using several group-contribution models are satisfactory.

  2. High-pressure phase equilibria with compressed gases.

    PubMed

    Ren, Wei; Scurto, Aaron M

    2007-12-01

    An apparatus is described that is capable of determining high-pressure vapor-liquid equilibrium, liquid-liquid equilibrium, solid-liquid-vapor equilibrium, vapor-liquid-liquid equilibrium, and mixture critical points and transitions. The device is capable of temperatures to 150 degrees C and pressures to 300 bars (higher with slight modifications). The construction and operation are described in detail and do not require the use of mercury. This method requires very low sample volumes and no analytical equipment nor system-specific calibration. The apparatus was verified by comparison with literature data for the decane-CO(2) mixture and CO(2)-ionic liquid [1-hexyl-3-methyl-imidazolium bis(trifyl)imide)] systems. The experimental data have excellent agreement with the literature data that used different experimental methods. A rigorous error analysis of the system is also presented.

  3. Vapor-liquid phase separator permeability results

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Frederking, T. H. K.

    1981-01-01

    Continued studies are described in the area of vapor-liquid phase separator work with emphasis on permeabilities of porous sintered plugs (stainless steel, nominal pore size 2 micrometer). The temperature dependence of the permeability has been evaluated in classical fluid using He-4 gas at atmospheric pressure and in He-2 on the basis of a modified, thermosmotic permeability of the normal fluid.

  4. Extended fluid models: Pressure tensor effects and equilibria

    SciTech Connect

    Cerri, S. S.; Henri, P.; Califano, F.; Pegoraro, F.; Del Sarto, D.; Faganello, M.

    2013-11-15

    We consider the use of “extended fluid models” as a viable alternative to computationally demanding kinetic simulations in order to manage the global large scale evolution of a collisionless plasma while accounting for the main effects that come into play when spatial micro-scales of the order of the ion inertial scale d{sub i} and of the thermal ion Larmor radius ρ{sub i} are formed. We present an extended two-fluid model that retains finite Larmor radius (FLR) corrections to the ion pressure tensor while electron inertia terms and heat fluxes are neglected. Within this model we calculate analytic FLR plasma equilibria in the presence of a shear flow and elucidate the role of the magnetic field asymmetry. Using a Hybrid Vlasov code, we show that these analytic equilibria offer a significant improvement with respect to conventional magnetohydrodynamic shear-flow equilibria when initializing kinetic simulations.

  5. Experimental methods for phase equilibria at high pressures.

    PubMed

    Dohrn, Ralf; Fonseca, José M S; Peper, Stephanie

    2012-01-01

    Knowledge of high-pressure phase equilibria is crucial in many fields, e.g., for the design and optimization of high-pressure chemical and separation processes, carbon capture and storage, hydrate formation, applications of ionic liquids, and geological processes. This review presents the variety of methods to measure phase equilibria at high pressures and, following a classification, discusses the measurement principles, advantages, challenges, and error sources. Examples of application areas are given. A detailed knowledge and understanding of the different methods is fundamental not only for choosing the most suitable method for a certain task but also for the evaluation of experimental data. The discrepancy between the (sometimes low) true accuracy of published experimental data and the (high) accuracy claimed by authors is addressed. Some essential requirements for the generation of valuable experimental results are summarized.

  6. Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium.

    PubMed

    Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

    2013-03-01

    Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij . In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation. PMID:25685411

  7. Pressure, Chaotic Magnetic Fields and MHD Equilibria

    SciTech Connect

    S.R. Hudson & N. Nakajima

    2010-05-12

    Analyzes of plasma behavior often begin with a description of the ideal magnetohydrodynamic equilibrium, this being the simplest model capable of approximating macroscopic force balance. Ideal force balance is when the pressure gradient is supported by the Lorentz force, ∇p = j x B. We discuss the implications of allowing for a chaotic magnetic field on the solutions to this equation. We argue that the solutions are pathological and not suitable for numerical calculations. If the pressure and magnetic Field are continuous, the only non-trivial solutions have an uncountable infinity of discontinuities in the pressure gradient and current. The problems arise from the arbitrarily small length scales in the structure of the field, and the consequence of ideal force balance that the pressure is constant along the Field-lines, B • ∇p = 0. A simple method to ameliorate the singularities is to include a small but Finite perpendicular diffusion. A self-consistent set of equilibrium equations is described and some algorithmic approaches aimed at solving these equations are discussed.

  8. Vlasov tokamak equilibria with shearad toroidal flow and anisotropic pressure

    NASA Astrophysics Data System (ADS)

    Throumoulopoulos, George; Kuiroukidis, Apostolos; Tasso, Henri

    2015-11-01

    By choosing appropriate deformed Maxwellian ion and electron distribution functions depending on the two particle constants of motion, i.e. the energy and toroidal angular momentum, we reduce the Vlasov axisymmetric equilibrium problem for quasineutral plasmas to a transcendental Grad-Shafranov-like equation. This equation is then solved numerically under the Dirichlet boundary condition for an analytically prescribed boundary possessing a lower X-point to construct tokamak equilibria with toroidal sheared ion flow and anisotropic pressure. Depending on the deformation of the distribution functions these steady states can have toroidal current densities either peaked on the magnetic axis or hollow. These two kinds of equilibria may be regarded as a bifurcation in connection with symmetry properties of the distribution functions on the magnetic axis. This work has received funding from (a) the National Programme for the Controlled Thermonuclear Fusion, Hellenic Republic, (b) Euratom research and training programme 2014-2018 under grant agreement No 633053.

  9. Vlasov tokamak equilibria with sheared toroidal flow and anisotropic pressure

    SciTech Connect

    Kuiroukidis, Ap; Throumoulopoulos, G. N.; Tasso, H.

    2015-08-15

    By choosing appropriate deformed Maxwellian ion and electron distribution functions depending on the two particle constants of motion, i.e., the energy and toroidal angular momentum, we reduce the Vlasov axisymmetric equilibrium problem for quasineutral plasmas to a transcendental Grad-Shafranov-like equation. This equation is then solved numerically under the Dirichlet boundary condition for an analytically prescribed boundary possessing a lower X-point to construct tokamak equilibria with toroidal sheared ion flow and anisotropic pressure. Depending on the deformation of the distribution functions, these steady states can have toroidal current densities either peaked on the magnetic axis or hollow. These two kinds of equilibria may be regarded as a bifurcation in connection with symmetry properties of the distribution functions on the magnetic axis.

  10. Notes on Vapor Pressure Equilibria Measurements

    NASA Astrophysics Data System (ADS)

    Krieger, Albert G.; Henderson, John W.

    1996-11-01

    After reading the article in this Journal (1), we would like to share our experience with a similar experiment based on an earlier article in this Journal (2). Freshman students at our institution use manometers and 24/40 ground-glass distillation apparatus (abandoned by our organic chemistry classes) to measure boiling points at reduced pressures. Distilled water and 2-methyl-1-propanol are typical liquids of interest. Students enter their collected data into an Excel template which generates graphs of P vs. T and log P vs 1/T to demonstrate the nonlinear and linear relationships that exist between vapor pressures and temperatures. The templates use the Clausius-Clapeyron equation to determine the normal boiling point and the enthalpy of vaporization of the liquid studies. The boiling point determined for water is 100 oC and for 2-methyl-1-propanol is 106 oC, within 2 o of the CRC Handbook data. We have found that the availability of state-of-the-art equipment need not limit the ability to teach and demonstrate fundamental principles. The Excel template (Macintosh) is available upon request domestically and for the cost of international postage for others. Literature Cited 1. Kidahl, N.; Berka, L. H. J. Chem. Educ. 1995, 72, 258. 2. Schaber, P. M. J. Chem. Educ. 1985, 62, 345.

  11. Axisymmetric equilibria with pressure anisotropy and plasma flow

    NASA Astrophysics Data System (ADS)

    Throumoulopoulos, George; Evangelias, Achilleas

    2015-11-01

    A generalised Grad-Shafranov equation that governs the equilibrium of an axisymmetric toroidal plasma with anisotropic pressure and incompressible flow of arbitrary direction is derived. This equation includes six free surface functions and recovers known Grad-Shafranov-like equations in the literature as well as the usual static, isotropic one. The form of the generalised equation indicates that pressure anisotropy and flow act additively on equilibrium. In addition, two sets of analytical solutions, an extended Solovev one with a free boundary and an extended Hernegger-Maschke one for a plasma surrounded by a fixed boundary possessing an X-point, are constructed, particularly in relevance to the ITER and NSTX tokamaks. Furthermore, the impacts both of pressure anisotropy and plasma flow on these equilibria are examined. It turns out that depending on the maximum value and the shape of an anisotropy function, the anisotropy can act either paramagnetically or diamagnetically. Also, in most of the cases considered both the anisotropy and the flow have stronger effects on NSTX equilibria than on ITER ones. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from (a) the National Programme for the Controlled Thermonuclear Fusion, Hellenic Republic, (b) Euratom research and training programme 2014-2018.

  12. Vapors-liquid phase separator

    NASA Astrophysics Data System (ADS)

    Frederking, T. H. K.; Brown, G. S.; Chuang, C.; Kamioka, Y.; Kim, Y. I.; Lee, J. M.; Yuan, S. W. K.

    1980-10-01

    The use of porous plugs, mostly with in the form of passive devices with constant area were considered as vapor-liquid phase separators for helium 2 storage vessels under reduced gravity. The incorporation of components with variable cross sectional area as a method of flow rate modification was also investigated. A particular device which uses a shutter-type system for area variation was designed and constructed. This system successfully permitted flor rate changes of up to plus or minus 60% from its mean value.

  13. Phase Equilibria of the Carbon Dioxide + 1-Decanol System at High Pressures.

    PubMed

    Ioniţă, Simona; Feroiu, Viorel; Geană, Dan

    2013-11-14

    In this work experimental vapor-liquid equilibrium (VLE) data and three-phase vapor-liquid-liquid equilibrium (VLLE) data are presented for the carbon dioxide + 1-decanol system. The VLE data were measured at five temperatures, (303.2, 308.2, 323.2, 333.2, and 343.2) K, and pressures up to 16 MPa. The VLLE data cover pressure-temperature (P-T) values from 289 K and 5 MPa to the upper critical end point (UCEP). We have used two models to represent the complex fluid phase behavior (P-T critical curve, VLLE line, and VLE isotherms) of the carbon dioxide + 1-decanol system: the cubic general equation of state (GEOS) and Peng-Robinson (PR) equation in conjunction with van der Waals two parameters conventional mixing rules (2PCMR). A correlation method involving temperature-dependent interaction parameters and a semipredictive approach with independent temperature interaction parameters have been used. Comparisons with experimental data reported in this work and available in the literature indicate that the topology of fluid phase behavior is satisfactorily given by the semipredictive procedure both for the critical line and in subcritical region, considering the relative simple used cubic equations of state. PMID:24249919

  14. Phase Equilibria of the Carbon Dioxide + 1-Decanol System at High Pressures.

    PubMed

    Ioniţă, Simona; Feroiu, Viorel; Geană, Dan

    2013-11-14

    In this work experimental vapor-liquid equilibrium (VLE) data and three-phase vapor-liquid-liquid equilibrium (VLLE) data are presented for the carbon dioxide + 1-decanol system. The VLE data were measured at five temperatures, (303.2, 308.2, 323.2, 333.2, and 343.2) K, and pressures up to 16 MPa. The VLLE data cover pressure-temperature (P-T) values from 289 K and 5 MPa to the upper critical end point (UCEP). We have used two models to represent the complex fluid phase behavior (P-T critical curve, VLLE line, and VLE isotherms) of the carbon dioxide + 1-decanol system: the cubic general equation of state (GEOS) and Peng-Robinson (PR) equation in conjunction with van der Waals two parameters conventional mixing rules (2PCMR). A correlation method involving temperature-dependent interaction parameters and a semipredictive approach with independent temperature interaction parameters have been used. Comparisons with experimental data reported in this work and available in the literature indicate that the topology of fluid phase behavior is satisfactorily given by the semipredictive procedure both for the critical line and in subcritical region, considering the relative simple used cubic equations of state.

  15. Experimental investigation of undesired stable equilibria in pumpkin shape super-pressure balloon designs

    NASA Astrophysics Data System (ADS)

    Schur, W. W.

    2004-01-01

    Excess in skin material of a pneumatic envelope beyond what is required for minimum enclosure of a gas bubble is a necessary but by no means sufficient condition for the existence of multiple equilibrium configurations for that pneumatic envelope. The very design of structurally efficient super-pressure balloons of the pumpkin shape type requires such excess. Undesired stable equilibria in pumpkin shape balloons have been observed on experimental pumpkin shape balloons. These configurations contain regions with stress levels far higher than those predicted for the cyclically symmetric design configuration under maximum pressurization. Successful designs of pumpkin shape super-pressure balloons do not allow such undesired stable equilibria under full pressurization. This work documents efforts made so far and describes efforts still underway by the National Aeronautics and Space Administration's Balloon Program Office to arrive on guidance on the design of pumpkin shape super-pressure balloons that guarantee full and proper deployment.

  16. Mie potentials for phase equilibria calculations: application to alkanes and perfluoroalkanes.

    PubMed

    Potoff, Jeffrey J; Bernard-Brunel, Damien A

    2009-11-01

    Transferable united-atom force fields, based on n - 6 Lennard-Jones potentials, are presented for normal alkanes and perfluorocarbons. It is shown that by varying the repulsive exponent the range of the potential can be altered, leading to improved predictions of vapor pressures while also reproducing saturated liquid densities to high accuracy. Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine the vapor liquid coexistence curves, vapor pressures, heats of vaporization, and critical points for normal alkanes methane through tetradecane, and perfluorocarbons perfluoromethane through perfluorooctane. For all molecules studied, saturated liquid densities are reproduced to within 1% of experiment. Vapor pressures for normal alkanes and perfluorocarbons were predicted to within 3% and 6% of experiment, respectively. Calculations performed for binary mixture vapor-liquid equilibria for propane + pentane show excellent agreement with experiment, while slight deviations are observed for the ethane + perfluoroethane mixture.

  17. Vapor-liquid phase separator studies

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Hepler, W. A.; Frederking, T. H. K.

    1985-01-01

    A study of porous plug use for vapor-liquid phase seperation in spaceborne cryogenic systems was conducted. The three main topics addressed were: (1) the usefulness of porous media in designs that call for variable areas and flow rates; (2) the possibility of prediction of main parameters of porous plugs for a given material; and (3) prediction of all parameters of the plug, including secondary parameters.

  18. Pressure tensor in the presence of velocity shear: Stationary solutions and self-consistent equilibria

    SciTech Connect

    Cerri, S. S.; Pegoraro, F.; Califano, F.; Jenko, F.

    2014-11-15

    Observations and numerical simulations of laboratory and space plasmas in almost collisionless regimes reveal anisotropic and non-gyrotropic particle distribution functions. We investigate how such states can persist in the presence of a sheared flow. We focus our attention on the pressure tensor equation in a magnetized plasma and derive analytical self-consistent plasma equilibria which exhibit a novel asymmetry with respect to the magnetic field direction. These results are relevant for investigating, within fluid models that retain the full pressure tensor dynamics, plasma configurations where a background shear flow is present.

  19. Boundary conditions on the vapor liquid interface at strong condensation

    NASA Astrophysics Data System (ADS)

    Kryukov, A. P.; Levashov, V. Yu.

    2016-07-01

    The problem of the formulation of boundary conditions on the vapor-liquid interface is considered. The different approaches to this problem and their difficulties are discussed. Usually, a quasi-equilibrium scheme is used. At sufficiently large deviations from thermodynamic equilibrium, a molecular kinetics approach should be used for the description of the vapor flow at condensation. The formulation of the boundary conditions at the vapor liquid interface to solve the Boltzmann kinetic equation for the distribution of molecules by velocity is a sophisticated problem. It appears that molecular dynamics simulation (MDS) can be used to provide this solution at the interface. The specific problems occur in the realization of MDS on large time and space scales. Some of these problems, and a hierarchy of continuum, kinetic and molecular dynamic time scales, are discussed in the paper. A description of strong condensation at the kinetic level is presented for the steady one-dimensional problem. A formula is provided for the calculation of the limiting condensation coefficient. It is shown that as the condensation coefficient approaches the limiting value, the vapor pressure rises significantly. The results of the corresponding calculations for the Mach number and temperature at different vapor flows are demonstrated. As a result of the application of the molecular kinetics method and molecular dynamics simulation to the problem of the determination of argon condensation coefficients in the range of temperatures of vapor and liquid ratio 1.0-4.0, it is concluded that the condensation coefficient is close to unity.

  20. Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications

    NASA Technical Reports Server (NTRS)

    Thompson, W. R.; Zollweg, John A.; Gabis, David H.

    1992-01-01

    A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.

  1. The Effect of Pressure on Complex Chemical Equilibria at Low Temperatures.

    NASA Astrophysics Data System (ADS)

    Brekke, S. E.; Marion, G. M.; Kargel, J. S.; Catling, D. C.

    2002-12-01

    Several papers have recently suggested that decomposition of gas hydrates could have played an important role in the geologic history of Mars and Europa. Gas hydrates form in porous sediments under low temperatures and high pressures. The FREZCHEM model was developed to predict chemical equilibria over the temperature range from -70 to +25 °C at 1 atm pressure using the Pitzer equations, which are valid to high ionic strengths. As currently structured, the FREZCHEM model lacks a pressure dependence and gas hydrate chemistry. The objectives of this paper were to (1) add a pressure dependence to the FREZCHEM model as a prelude to incorporating gas hydrate chemistry, and (2) use the model to examine the controversial subject of ice compressibility. Incorporation of pressure as a driver into the model necessitated a consideration of volumetric properties such as partial molal volumes (volume/mole) or its inverse, density (weight/volume). For the gas hydrate model, key variables and constants that were quantified as functions of pressure and temperature were solubility products, gas solubilities, activity coefficients, the density of aqueous solutions, and the activity of water. As an example of how pressure affects equilibria, even at a modest pressure of 100 bars, the solubility of gases was increased by about 17%; at 1000 bars, there was about a 400% increase in gas solubility. We used our model and experimental measurements of the freezing points of ice as a function of pressure to estimate the compressibility of ice (Kice). Our estimates of Kice were significantly lower than the Bridgman estimates, but in relatively good agreement with other more recent estimates.

  2. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes

    NASA Astrophysics Data System (ADS)

    Mick, Jason R.; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J.

    2015-09-01

    Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions.

  3. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes.

    PubMed

    Mick, Jason R; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J

    2015-09-21

    Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions. PMID:26395716

  4. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes.

    PubMed

    Mick, Jason R; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J

    2015-09-21

    Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions.

  5. Surface tension and vapor-liquid phase coexistence of confined square-well fluid.

    PubMed

    Singh, Jayant K; Kwak, Sang Kyu

    2007-01-14

    Phase equilibria of a square-well fluid in planar slit pores with varying slit width are investigated by applying the grand-canonical transition-matrix Monte Carlo (GC-TMMC) with the histogram-reweighting method. The wall-fluid interaction strength was varied from repulsive to attractive such that it is greater than the fluid-fluid interaction strength. The nature of the phase coexistence envelope is in agreement with that given in literature. The surface tension of the vapor-liquid interface is calculated via molecular dynamics simulations. GC-TMMC with finite size scaling is also used to calculate the surface tension. The results from molecular dynamics and GC-TMMC methods are in very good mutual agreement. The vapor-liquid surface tension, under confinement, was found to be lower than the bulk surface tension. However, with the increase of the slit width the surface tension increases. For the case of a square-well fluid in an attractive planar slit pore, the vapor-liquid surface tension exhibits a maximum with respect to wall-fluid interaction energy. We also report estimates of critical properties of confined fluids via the rectilinear diameter approach.

  6. Ellipticity of axisymmetric equilibria with flow and pressure anisotropy in single-fluid and Hall magnetohydrodynamics

    SciTech Connect

    Ito, Atsushi; Ramos, Jesus J.; Nakajima, Noriyoshi

    2007-06-15

    The ellipticity criteria for the partial differential equations of axisymmetric single-fluid and Hall magnetohydrodynamic (MHD) equilibria with flow and pressure anisotropy are investigated. The MHD systems are closed with cold ions and electron pressures derived from their parallel heat flux equations, a closure that reproduces the corresponding kinetic dispersion relation. In the single-fluid model, which differs from the double-adiabatic Chew-Goldberger-Low model, it is verified that the elliptic region boundaries occur at poloidal flow velocities equal to wave velocities from the kinetic dispersion relation. For Hall magnetohydrodynamics, a set of anisotropic-pressure equilibrium equations is derived and an ellipticity condition corresponding to a poloidal flow velocity slightly smaller than the ion sound velocity is obtained.

  7. High-beta equilibria in tokamaks with pressure anisotropy and toroidal flow

    NASA Astrophysics Data System (ADS)

    Layden, B.; Hole, M. J.; Ridden-Harper, R.

    2015-12-01

    We extend previous analytical calculations of 2D high-β equilibria in order-unity aspect ratio tokamaks with toroidal flow to include pressure anisotropy, assuming guiding-center theory for a bi-Maxwellian plasma and the ideal MHD Ohm's law. Equilibrium solutions are obtained in the core region (which fills most of the plasma volume) and the boundary layer. We find that pressure anisotropy with p∥>p⊥ ( p∥Ωmin ) were previously found to suppress the field-free region (diamagnetic hole) that exists in static isotropic high-β equilibria. We find that all equilibrium solutions with pressure anisotropy suppress the diamagnetic hole. For the static case with a volume-averaged toroidal beta of 70%, plasmas with max (p∥/p⊥)>α1=1.07 have equilibrium solutions. We find that α1 decreases with increasing toroidal flow speed, and above the flow threshold Ωmin we find α1=1 , so that all p∥>p⊥ plasmas have equilibrium solutions. On the other hand, for p∥p⊥ , while the converse is true for p∥

  8. Effects of pressure on aqueous chemical equilibria at subzero temperatures with applications to Europa

    USGS Publications Warehouse

    Marion, G.M.; Kargel, J.S.; Catling, D.C.; Jakubowski, S.D.

    2005-01-01

    solutions at subzero temperatures, rather than the supercooled water model. Model-derived estimates of mixed salt solution densities and chemical equilibria as a function of pressure are in reasonably good agreement with experimental measurements. To demonstrate the usefulness of this low-temperature, high-pressure model, we examined two hypothetical cases for Europa. Case 1 dealt with the ice cover of Europa, where we asked the question: How far above the putative ocean in the ice layer could we expect to find thermodynamically stable brine pockets that could serve as habitats for life? For a hypothetical nonconvecting 20 km icy shell, this potential life zone only extends 2.8 km into the icy shell before the eutectic is reached. For the case of a nonconvecting icy shell, the cold surface of Europa precludes stable aqueous phases (habitats for life) anywhere near the surface. Case 2 compared chemical equilibria at 1 bar (based on previous work) with a more realistic 1460 bars of pressure at the base of a 100 km Europan ocean. A pressure of 1460 bars, compared to 1 bar, caused a 12 K decrease in the temperature at which ice first formed and a 11 K increase in the temperature at which MgSO4. 12H2O first formed. Remarkably, there was only a 1.2 K decrease in the eutectic temperatures between 1 and 1460 bars of pressure. Chemical systems and their response to pressure depend, ultimately, on the volumetric properties of individual constituents, which makes every system response highly individualistic. Copyright ?? 2005 Elsevier Ltd.

  9. Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C6H10O Cyclohexanone (EVLM1111, LB5654_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C6H10O Cyclohexanone (EVLM1111, LB5654_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  10. Vapor-Liquid Equilibrium in the Mixture Bromotrifluoromethane CBrF3 + CHClF2 Chlorodifluoromethane (EVLM1311, LB5620_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Bromotrifluoromethane CBrF3 + CHClF2 Chlorodifluoromethane (EVLM1311, LB5620_E)' providing data from direct measurement of pressure at variable temperature and constant mole fraction in liquid phase.

  11. Out-of-plane equilibria in the symmetric collinear restricted four-body problem with radiation pressure

    NASA Astrophysics Data System (ADS)

    Arribas, M.; Abad, A.; Elipe, A.; Palacios, M.

    2016-08-01

    In this paper, a three dimensional case of the restricted four-body problem with radiation pressure is considered. The three primaries are supposed to be in a collinear central configuration where both masses and both radiation forces of peripheral bodies are equal. In addition to the analysis of the equilibria in the planar problem introduced in a previous paper by the authors, we present here a complete study of position and stability of the equilibrium points out of {Oxy} plane.

  12. State-of-the-art review of phase equilibria

    SciTech Connect

    Prausnitz, J.M.

    1980-03-01

    High-pressure phase-equilibrium calculations using an equation of state are more sensitive to the mixing rules than to details in the effect of density or temperature on pressure. Attention must be given to the problem of how to extend equations of state to mixtures. One possible technique is provided by perturbation theory; another by superposition of chemical equilibria. At low or moderate pressures, vapor-phase corrections are often important. When specific intermolecular forces produce formation of molecular aggregates, strong deviations from ideal-gas behavior can be significant even at pressures well below 1 bar. When vapor-liquid equilibrium data are reduced using conventional expressions for the excess Gibbs energy, the resulting binary parameters tend to be partially correlated, it difficult, but no impossible, to calculate ternary liquid-liquid equilibria using binary parameters only. New models for calculating properties of liquid-phase mixtures mist allow for changes in free volume to give consideration to the effect of mixing on changes in rotational and vibrational degrees of freedom. Liquid-phase volumetric effects are also important in describing the solubilities of gases in solvent mixtures. Therefore, future liquid-phase models should incorporate a liquid-phase equation of state, either of the van der Waals type or, perhaps, as given by the direct-correlation function theory of liquids.

  13. Experimental investigation of undesired stable equilibria in pumpkin shape super-pressure balloon designs

    NASA Astrophysics Data System (ADS)

    Schur, W.

    a visco-elastic film. The balloons of a third and fourth full-scale test flights experienced structural problems during a campaign in Australia in 2001. Post-flight investigations identified two problems. The first problem was apparently caused by lack of dynamic strength of the film material in its transverse direction, a property that has theretofore not been tested in balloon films. The second problem was identified through photographic evidence on the second of the two balloons. Images of the launch spool configuration and of the balloon at float altitude, indicated that excess gore-width might prevent full deployment to the design shape. This is a dangerous situation, as the proper functioning of the design requires full deployment. Search in the literature confirmed one other case of flawed but stable deployment of a pumpkin shape balloon that has been investigated by researchers. This balloon is the "Endeavor", which is an adventurer balloon that was intended for manned circumnavigation. The experimental work documented in this paper sought to identify what design aspects of pumpkin shape balloons promote faulty deployment into undesired stable equilibria and w at design aspects assure full deployment ofh pumpkin type balloons. It is argued that the features of a constant bulge shape design (the apparent design of the "Endeavor") make it unnecessarily prone to flawed deployment. The constant bulge radius design is a superior choice, but could be improved by using a smaller bulge radius between the "tropics" of the quasi-spheroid while using a larger bulge radius for the remainder of the balloon when deployment issue become critical. In that case, of course, the strength critical region is the one with the larger bulge radius. Adequate understanding of these aspects is required to design pumpkin shape super-pressure balloons with confidence. Results from studies and tests conducted as a part of the ULDB Project are discussed.

  14. A "User-Friendly" Program for Vapor-Liquid Equilibrium.

    ERIC Educational Resources Information Center

    Da Silva, Francisco A.; And Others

    1991-01-01

    Described is a computer software package suitable for teaching and research in the area of multicomponent vapor-liquid equilibrium. This program, which has a complete database, can accomplish phase-equilibrium calculations using various models and graph the results. (KR)

  15. Combination downflow-upflow vapor-liquid separator

    DOEpatents

    Kidwell, John H.; Prueter, William P.; Eaton, Andrew M.

    1987-03-10

    An improved vapor-liquid separator having a vertically disposed conduit for flow of a mixture. A first, second and third plurality of curved arms penetrate and extend within the conduit. A cylindrical member is radially spaced from the conduit forming an annulus therewith and having perforations and a retaining lip at its upper end.

  16. The effect of sulfur on vapor liquid fractionation of metals in hydrothermal systems

    NASA Astrophysics Data System (ADS)

    Pokrovski, Gleb S.; Borisova, Anastassia Yu.; Harrichoury, Jean-Claude

    2008-02-01

    Despite the growing evidence that the vapor phase, formed through magma degassing and ore fluid boiling, can selectively concentrate and transport metals, the effects of major volatile components like sulfur, chlorine or carbon dioxide on the metal vapor-liquid fractionation and vapor-phase transport under magmatic-hydrothermal conditions remain poorly known. We performed systematic experiments to investigate the effect of sulfur ligands on metal vapor-liquid partitioning in model H 2O-S-NaCl-KCl-NaOH systems at temperatures from 350 to 500 °C. Results show that at acidic-to-neutral conditions, vapor-liquid equilibrium distribution coefficients, Km = mvapor / mliquid, where m is the mass concentration of the metal in corresponding phase, of metalloids (As, Sb) and base metals (Zn, Fe, Pb, Ag) are in the range 0.1-1.0 and 0.001-0.1, respectively, and are not significantly affected by the presence of geologically common sulfur concentrations, up to 1-3 wt.% S. In contrast, the partitioning of Cu, Au, and Pt into the vapor increases by a factor of 100 in comparison to the S-free water-salt system, yielding Km values of 0.5-1.0, 1-10, and 10-20, respectively, due to formation of volatile neutral complexes with H 2S and, possibly, SO 2. In neutral-to-basic systems, Zn, Pb, Fe and Ag show 10-100-fold increase of their partition coefficients, whereas Cu, Au and Pt exhibit Km values of up to several orders of magnitude lower, compared to acidic conditions at similar temperature, pressure and sulfur contents. These vapor-liquid distribution patterns result from combined effects of i) formation of volatile species with reduced sulfur ligands in the vapor phase, ii) changes in the metal speciation in the coexisting liquid phase as a function of pH, and iii) solute-solvent interactions in both phases. Our data explain the vapor-liquid fractionation trends for many metals as inferred in coexisting brine and vapor inclusions from magmatic-hydrothermal deposits, and provide a

  17. Controlled vapor-liquid-solid growth of indium, gallium, and tinoxide nanowires via chemical vapor transport

    SciTech Connect

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

    2006-03-31

    We utilized a vapor-liquid-solid growth technique tosynthesize indium oxide, gallium oxide, and tin oxide nanowires usingchemical vapor transport with gold nanoparticles as the catalyst. Usingidentical growth parameters, we were able to synthesize single crystalnanowires typically 40-100 nm diameter and more than 10-100 m long. Theproducts were characterized by means of X-ray diffraction (XRD), scanningelectron microscopy (SEM), and high-resolution transmission electronmicroscopy (HRTEM). All the wires were grown under the same growthconditions with growth rates inversely proportional to the source metalvapor pressure. Initial experiments show that different transparent oxidenanowires can be grown simultaneously on a single substrate withpotential application for multicomponent gas sensors.

  18. Vapor-liquid phase coexistence of alkane-carbon dioxide and perfluoroalkane-carbon dioxide mixtures

    SciTech Connect

    Cui, S.T.; Cochran, H.D.; Cummings, P.T. |

    1999-05-27

    Both government and industry are seeking benign substitutes for the many organic solvents used in industry. Solvents are used as media for cleaning, for chemical reactions, and for chemical separation, and most of the solvents used are hazardous to health, safety, and the environment. Supercritical carbon dioxide (SC-CO{sub 2}) is often considered as an ideal solvent substitute, but several important classes of substances -- water and hydrophilic substances; proteins, nucleic acids, and many other biomolecules; and most man-made high polymers, for example -- exhibit very low solubility in SC-CO{sub 2}. The authors carried out a molecular simulation study of the vapor-liquid equilibria of alkane-CO{sub 2} and perfluoroalkane-CO{sub 2} binary mixtures using the Gibbs ensemble Monte Carlo method. They used simple interaction site models and the conventional Lorentz-Berthelot combining rules for the cross interaction between the solute and solvent species with no adjustable parameters to predict the vapor-liquid phase equilibrium of the hexane-CO{sub 2} and perfluorohexane-CO{sub 2} mixtures. The predicted CO{sub 2} mole fraction on the liquid branch is higher than the experimental results by about 10--13%. The gas-phase solubility of hexane and perfluorohexane in CO{sub 2} is generally smaller than the experimental results. The model predicts a higher solubility for the perfluoroalkanes in CO{sub 2} in comparison with alkanes in CO{sub 2}, consistent with experiment. The simulation results suggest that the dispersion interaction and the geometric packing may have a predominant role in accounting for the solubility difference between alkane and pefluoroalkane in CO{sub 2}.

  19. Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman.

    PubMed

    Sokkalingam, Nandhini; Kamath, Ganesh; Coscione, Maria; Potoff, Jeffrey J

    2009-07-30

    The transferable potentials for phase equilibria force field is extended to dimethylmethylphosphonate (DMMP), sarin, and soman by introducing a new interaction site representing the phosphorus atom. Parameters for the phosphorus atom are optimized to reproduce the liquid densities at 303 and 373 K and the normal boiling point of DMMP. Calculations for sarin and soman are performed in predictive mode, without further parameter optimization. Vapor-liquid coexistence curves, critical properties, vapor pressures and heats of vaporization are predicted over a wide range of temperatures with histogram reweighting Monte Carlo simulations in the grand canonical ensemble. Excellent agreement with experiment is achieved for all compounds, with unsigned errors of less than 1% for vapor pressures and normal boiling points and under 5% for heats of vaporization and liquid densities at ambient conditions.

  20. Silicon nanowire synthesis by a vapor-liquid-solid approach

    NASA Technical Reports Server (NTRS)

    Mao, Aaron; Ng, H. T.; Nguyen, Pho; McNeil, Melanie; Meyyappan, M.

    2005-01-01

    Synthesis of silicon nanowires is studied by using a vapor-liquid-solid growth technique. Silicon tetrachloride reduction with hydrogen in the gas phase is used with gold serving as catalyst to facilitate growth. Only a narrow set of conditions of SiCl4 concentration and temperature yield straight nanowires. High concentrations and temperatures generally result in particulates, catalyst coverage and deactivation, and coatinglike materials.

  1. Stability Limit of Water by Metastable Vapor-Liquid Equilibrium with Nanoporous Silicon Membranes.

    PubMed

    Chen, I-Tzu; Sessoms, David A; Sherman, Zachary; Choi, Eugene; Vincent, Olivier; Stroock, Abraham D

    2016-06-16

    Liquid can sustain mechanical tension as its pressure drops below the vapor-liquid coexistence line and becomes less than zero, until it reaches the stability limit-the pressure at which cavitation inevitably occurs. For liquid water, its stability limit is still a subject of debate: the results obtained by researchers using a variety of techniques show discrepancies between the values of the stability limit and its temperature dependence as temperature approaches 0 °C. In this work, we present a study of the stability limit of water by the metastable vapor-liquid equilibrium (MVLE) method with nanoporous silicon membranes. We also report on an experimental system which enables tests of the temperature dependence of the stability limit with MVLE. The stability limit we found increases monotonically (larger tension) as temperature approaches 0 °C; this trend contradicts the centrifugal result of Briggs but agrees with the experiments by acoustic cavitation. This result confirms that a quasi-static method can reach stability values similar to that from the dynamic stretching technique, even close to 0 °C. Nevertheless, our results fall in the range of ∼ -20 to -30 MPa, a range that is consistent with the majority of experiments but is far less negative than the limit obtained in experiments involving quartz inclusions and that predicted for homogeneous nucleation. PMID:27223603

  2. Stability Limit of Water by Metastable Vapor-Liquid Equilibrium with Nanoporous Silicon Membranes.

    PubMed

    Chen, I-Tzu; Sessoms, David A; Sherman, Zachary; Choi, Eugene; Vincent, Olivier; Stroock, Abraham D

    2016-06-16

    Liquid can sustain mechanical tension as its pressure drops below the vapor-liquid coexistence line and becomes less than zero, until it reaches the stability limit-the pressure at which cavitation inevitably occurs. For liquid water, its stability limit is still a subject of debate: the results obtained by researchers using a variety of techniques show discrepancies between the values of the stability limit and its temperature dependence as temperature approaches 0 °C. In this work, we present a study of the stability limit of water by the metastable vapor-liquid equilibrium (MVLE) method with nanoporous silicon membranes. We also report on an experimental system which enables tests of the temperature dependence of the stability limit with MVLE. The stability limit we found increases monotonically (larger tension) as temperature approaches 0 °C; this trend contradicts the centrifugal result of Briggs but agrees with the experiments by acoustic cavitation. This result confirms that a quasi-static method can reach stability values similar to that from the dynamic stretching technique, even close to 0 °C. Nevertheless, our results fall in the range of ∼ -20 to -30 MPa, a range that is consistent with the majority of experiments but is far less negative than the limit obtained in experiments involving quartz inclusions and that predicted for homogeneous nucleation.

  3. A field-space conformal-solution method: Binary vapor-liquid phase behavior

    NASA Astrophysics Data System (ADS)

    Storvick, T. S.; Fox, J. R.

    1990-01-01

    The field-space conformal solution method provides an entirely new thermodynamic framework for the description of fluid mixtures in terms of the properties of a pure reference fluid. The utility and performance of the method are examined in the special case of vapor-liquid equilibrium correlation for simple mixtures. This is one of several cases in which field-space methods have numerical or theoretical advantages over methods presently used in mixture property correlation; only properties along the vapor pressure curve of the purefluid reference system are required for a complete description of the mixture phase behavior. Vapor-liquid equilibrium data for three binary hydrocarbon mixtures, n-butane + n-pentane, n-butane + n-hexane, and n-butane + n-octane, are correlated with a simple implementation of the method having two independent mixture parameters. Two pure-fluid equations of state, a Peng-Robinson equation and a 32-constant modified Benedict-Webb-Rubin equation, are tested as reference systems. The effects of differences in the quality of the reference system and of a range of mixture component size ratios are examined.

  4. Pressure driven currents near magnetic islands in 3D MHD equilibria: Effects of pressure variation within flux surfaces and of symmetry

    NASA Astrophysics Data System (ADS)

    Reiman, Allan H.

    2016-07-01

    In toroidal, magnetically confined plasmas, the heat and particle transport is strongly anisotropic, with transport along the field lines sufficiently strong relative to cross-field transport that the equilibrium pressure can generally be regarded as constant on the flux surfaces in much of the plasma. The regions near small magnetic islands, and those near the X-lines of larger islands, are exceptions, having a significant variation of the pressure within the flux surfaces. It is shown here that the variation of the equilibrium pressure within the flux surfaces in those regions has significant consequences for the pressure driven currents. It is further shown that the consequences are strongly affected by the symmetry of the magnetic field if the field is invariant under combined reflection in the poloidal and toroidal angles. (This symmetry property is called "stellarator symmetry.") In non-stellarator-symmetric equilibria, the pressure-driven currents have logarithmic singularities at the X-lines. In stellarator-symmetric MHD equilibria, the singular components of the pressure-driven currents vanish. These equilibria are to be contrasted with equilibria having B ṡ∇p =0 , where the singular components of the pressure-driven currents vanish regardless of the symmetry. They are also to be contrasted with 3D MHD equilibrium solutions that are constrained to have simply nested flux surfaces, where the pressure-driven current goes like 1 /x near rational surfaces, where x is the distance from the rational surface, except in the case of quasi-symmetric flux surfaces. For the purpose of calculating the pressure-driven currents near magnetic islands, we work with a closed subset of the MHD equilibrium equations that involves only perpendicular force balance, and is decoupled from parallel force balance. It is not correct to use the parallel component of the conventional MHD force balance equation, B ṡ∇p =0 , near magnetic islands. Small but nonzero values of B

  5. Vapor-Liquid Equilibrium in the Mixture 1-Chlorobutane C4H9Cl + C6H10O Cyclohexanone (EVLM1111, LB5637_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1-Chlorobutane C4H9Cl + C6H10O Cyclohexanone (EVLM1111, LB5637_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  6. Vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C6H10O Cyclohexanone (EVLM1111, LB5653_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C6H10O Cyclohexanone (EVLM1111, LB5653_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  7. Vapor-Liquid Equilibrium in the Mixture Cyclohexanone C6H10O + C6H12O Cyclohexanol (EVLM1111, LB5657_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Cyclohexanone C6H10O + C6H12O Cyclohexanol (EVLM1111, LB5657_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  8. Vapor-Liquid Equilibrium in the Mixture Chlorodifluoromethane CHClF2 + C2ClF5 Chloropentafluoroethane (EVLM1311, LB5621_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Chlorodifluoromethane CHClF2 + C2ClF5 Chloropentafluoroethane (EVLM1311, LB5621_E)' providing data from direct measurement of pressure at variable temperature and constant mole fraction in liquid phase.

  9. Vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C3H3N Propenenitrile (EVLM1211, LB5647_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C3H3N Propenenitrile (EVLM1211, LB5647_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  10. Vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5Cl Chlorobenzene (EVLM1211, LB5649_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5Cl Chlorobenzene (EVLM1211, LB5649_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  11. Vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5NO2 Nitrobenzene (EVLM1211, LB5650_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5NO2 Nitrobenzene (EVLM1211, LB5650_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  12. An improved method of determining vapor-liquid equilibria for dilute organics in aqueous solution.

    PubMed

    Kieckbusch, T G; King, C J

    1979-05-01

    Chromatographic quantitative analyses of aqueous samples containing dilute concentrations of organic solutes are frequently confounded by sorption phenomena, particularly for vapor samples and aged syringes. A novel apparatus was developed for overcoming this problem; it utilizes continual circulation of gas through a thermostated syringe for sampling, followed by a needleless injection into the chromatograph. Precision and reproducibility well under 0.5% can be obtained in this way. This method was applied to a determination of the solubility of isopentyl acetate in water (2600 ppm) by following the equilibrium vapor response for increasing liquid concentrations. It was also used to determine equilibrium partition coefficients for C1-C5 n-acetates between air and water, over a range of temperatures from 25 to 40 degrees C. PMID:19847988

  13. A study of vapor-liquid flow in porous media

    SciTech Connect

    Satik, Cengiz; Yortsos, Yanis C.

    1994-01-20

    We study the heat transfer-driven liquid-to-vapor phase change in single-component systems in porous media by using pore network models and flow visualization experiments. Experiments using glass micromodels were conducted. The flow visualization allowed us to define the rules for the numerical pore network model. A numerical pore network model is developed for vapor-liquid displacement where fluid flow, heat transfer and capillarity are included at the pore level. We examine the growth process at two different boundary conditions.

  14. Vapors-liquid phase separator. [infrared telescope heat sink

    NASA Technical Reports Server (NTRS)

    Frederking, T. H. K.; Brown, G. S.; Chuang, C.; Kamioka, Y.; Kim, Y. I.; Lee, J. M.; Yuan, S. W. K.

    1980-01-01

    The use of porous plugs, mostly with in the form of passive devices with constant area were considered as vapor-liquid phase separators for helium 2 storage vessels under reduced gravity. The incorporation of components with variable cross sectional area as a method of flow rate modification was also investigated. A particular device which uses a shutter-type system for area variation was designed and constructed. This system successfully permitted flor rate changes of up to plus or minus 60% from its mean value.

  15. Vapor-liquid equilibrium of near-critical binary alkane mixtures

    SciTech Connect

    Rainwater, J.C.; Williamson, F.R.; Hauley, H.J.M.; Cezairliyan, A.

    1986-01-01

    The modified Leung-Griffiths model of Rainwater and Moldover is used to correlate vapor-liquid equilibrium (VLE) surfaces in pressure, temperature, and density for binary mixtures in the near-critical region. The systems studied are butane-pentane, propane-isopentane, butane-hexane, and ethane-butane. The model, which has also successfully fit several other mixtures, is based on scalinglaw equations of state expressed in terms of field variables. It incorporates a variation of the principle of corresponding states as well as the coupling of density and composition change across the phase boundary. As the width of the dew-bubble curves increases, additional parameters are required to obtain successful VLE correlations.

  16. Vapor-liquid equilibrium of near-critical binary alkane mixtures

    NASA Astrophysics Data System (ADS)

    Rainwater, J. C.; Williamson, F. R.

    1986-01-01

    The modified Leung-Griffiths model of Rainwater and Moldover is used to correlate vapor-liquid equilibrium (VLE) surfaces in pressure, temperature, and density for binary mixtures in the near-critical region. The systems studied are butane-pentane, propane-isopentane, butane-hexane, and ethane-butane. The model, which has also successfully fit several other mixtures, is based on scaling-law equations of state expressed in terms of field variables. It incorporates a variation of the principle of corresponding states as well as the coupling of density and composition change across the phase boundary. As the width of the dew-bubble curves increases, additional parameters are required to obtain successful VLE correlations.

  17. On the existence of vapor-liquid phase transition in dusty plasmas

    SciTech Connect

    Kundu, M.; Sen, A.; Ganesh, R.; Avinash, K.

    2014-10-15

    The phenomenon of phase transition in a dusty-plasma system (DPS) has attracted some attention in the past. Earlier Farouki and Hamaguchi [J. Chem. Phys. 101, 9876 (1994)] have demonstrated the existence of a liquid to solid transition in DPS where the dust particles interact through a Yukawa potential. However, the question of the existence of a vapor-liquid (VL) transition in such a system remains unanswered and relatively unexplored so far. We have investigated this problem by performing extensive molecular dynamics simulations which show that the VL transition does not have a critical curve in the pressure versus volume diagram for a large range of the Yukawa screening parameter κ and the Coulomb coupling parameter Γ. Thus, the VL phase transition is found to be super-critical, meaning that this transition is continuous in the dusty plasma model given by Farouki and Hamaguchi. We provide an approximate analytic explanation of this finding by means of a simple model calculation.

  18. New Exciplex Fluorescence System for Vapor-Liquid Visualization

    NASA Astrophysics Data System (ADS)

    Kim, J. U.; Darrow, Jon; Nocera, D. G.; Schock, H. J.; Golding, B.

    1997-03-01

    We report a new and viable diagnostic chemical systems for two phase vapor-liquid visualization based on exciplex (excited state complex) formed between N,N-dimethylaniline (DMA) and 1,4,6- trimethylnaphthalene (1,4,6-TMN) in isooctane.( J. U. Kim et al., ``Exciplex Fluorescence Visualization Systems for Pre-Combustion Diagnosis of an Automotive Gasoline Engine'', SAE paper 960826, 1996 ) Steady-state and time-resolved emission spectroscopies were used in order to study the exciplex kinetics. Temperature dependent measurements of the exciplex fluorescence reveal that the quenching mechanism associated with the exciplex is sufficiently favorable to permit the exciplex to exist at temperatures approaching 150^circ C. This system is designed to probe the spatial and temporal evolution of fuel mixture formation in a spark ignition engine by use of spectrally well-separated fluorescence images obtained from the monomer and exciplex constituents dissolved in gasoline fuel.

  19. On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

    NASA Astrophysics Data System (ADS)

    van Westen, Thijs; Vlugt, Thijs J. H.; Gross, Joachim

    2015-06-01

    We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well- (SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the perturbation theory of Barker and Henderson (BH) to a reference fluid of hard chain molecules. The novelty of the approach is based on (1) the use of a recently developed hard-chain reference EoS that explicitly incorporates the effects of molecular flexibility, (2) the use of recent molecular simulation data for the radial distribution function of hard-chain fluids, and (3) a newly developed effective segment size, which effectively accounts for the soft repulsion between segments of LJ chains. It is shown that the effective segment size needs to be temperature-, density-, and chain-length dependent. To obtain a simplified analytical EoS, the perturbation terms are fitted by polynomials in density (SW and LJ), chain length (SW and LJ), and temperature (only for LJ). It is shown that the equations of state result in an accurate description of molecular simulation data for vapor-liquid equilibria (VLE) and isotherms of fully flexible SW- and LJ chain fluids and their mixtures. To evaluate the performance of the equations of state in describing the effects of molecular flexibility on VLE, we present new Monte Carlo simulation results for the VLE of rigid linear- and partially flexible SW- and LJ chain fluids. For SW chains, the developed EoS is in a good agreement with simulation results. For increased rigidity of the chains, both theory and simulations predict an increase of the VL density difference and a slight increase of the VL critical temperature. For LJ chains, the EoS proves incapable of reproducing part of these trends.

  20. On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility.

    PubMed

    van Westen, Thijs; Vlugt, Thijs J H; Gross, Joachim

    2015-06-14

    We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well- (SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the perturbation theory of Barker and Henderson (BH) to a reference fluid of hard chain molecules. The novelty of the approach is based on (1) the use of a recently developed hard-chain reference EoS that explicitly incorporates the effects of molecular flexibility, (2) the use of recent molecular simulation data for the radial distribution function of hard-chain fluids, and (3) a newly developed effective segment size, which effectively accounts for the soft repulsion between segments of LJ chains. It is shown that the effective segment size needs to be temperature-, density-, and chain-length dependent. To obtain a simplified analytical EoS, the perturbation terms are fitted by polynomials in density (SW and LJ), chain length (SW and LJ), and temperature (only for LJ). It is shown that the equations of state result in an accurate description of molecular simulation data for vapor-liquid equilibria (VLE) and isotherms of fully flexible SW- and LJ chain fluids and their mixtures. To evaluate the performance of the equations of state in describing the effects of molecular flexibility on VLE, we present new Monte Carlo simulation results for the VLE of rigid linear- and partially flexible SW- and LJ chain fluids. For SW chains, the developed EoS is in a good agreement with simulation results. For increased rigidity of the chains, both theory and simulations predict an increase of the VL density difference and a slight increase of the VL critical temperature. For LJ chains, the EoS proves incapable of reproducing part of these trends.

  1. Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method.

    PubMed

    Lu, Qing; Kim, Jaegil; Straub, John E

    2013-03-14

    The generalized Replica Exchange Method (gREM) is extended into the isobaric-isothermal ensemble, and applied to simulate a vapor-liquid phase transition in Lennard-Jones fluids. Merging an optimally designed generalized ensemble sampling with replica exchange, gREM is particularly well suited for the effective simulation of first-order phase transitions characterized by "backbending" in the statistical temperature. While the metastable and unstable states in the vicinity of the first-order phase transition are masked by the enthalpy gap in temperature replica exchange method simulations, they are transformed into stable states through the parameterized effective sampling weights in gREM simulations, and join vapor and liquid phases with a succession of unimodal enthalpy distributions. The enhanced sampling across metastable and unstable states is achieved without the need to identify a "good" order parameter for biased sampling. We performed gREM simulations at various pressures below and near the critical pressure to examine the change in behavior of the vapor-liquid phase transition at different pressures. We observed a crossover from the first-order phase transition at low pressure, characterized by the backbending in the statistical temperature and the "kink" in the Gibbs free energy, to a continuous second-order phase transition near the critical pressure. The controlling mechanisms of nucleation and continuous phase transition are evident and the coexistence properties and phase diagram are found in agreement with literature results.

  2. Molecular modeling at interfaces: Phase equilibria of complex fluids, and mechanical properties of nanostructures

    NASA Astrophysics Data System (ADS)

    Rivera-Rojas, Jose Luis

    Molecular simulation is a very powerful technique that allows us to predict thermodynamic and transport properties of bulk and confined phases, as well as phase equilibria and interfacial properties. These properties are often crucial to the design of chemical and related industrial processes. Molecular simulation can predict these properties over a wide range of conditions, in contrast with experiments, which at extreme conditions (e.g., high temperature and/or high pressure) are often very difficult and in some cases dangerous. Furthermore, semi-empirical and empirical engineering models can frequently only be used for the specific systems to which they are fitted---that is, they are interpolative rather than predictive. Therefore molecular modeling methods, including simulation, can play a very useful role in the design of new processes, as well as the prediction of new phenomena. In this thesis, we applied molecular simulation methods to four separate problems: vapor-liquid equilibrium for a polarizable model of water, liquid-liquid interfacial properties, phase equilibrium in confined systems, and mechanical properties of nano scale systems. The first three problems imply the study of phases in equilibrium under different conditions. The most simple is the vapor-liquid equilibrium of a single component. Thermophysical properties such as coexistence densities, vapor pressure, surface tension, and interfacial thickness were obtained for a polarizable model of water and compared with other simpler potential models and experimental results. Using the same methodology, the interfacial properties of binary and ternary mixtures with polar and non-polar fluids exhibiting liquid-liquid equilibrium were studied. The dependence of the interfacial properties with increasing molecular size of one compound was studied. For ternary mixtures, the presence of a surfactant molecule was studied at different concentrations of the surfactant. Phase equilibria inside single carbon

  3. Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures.

    PubMed

    Liu, Yang; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2011-05-26

    Histogram-reweighting grand canonical Monte Carlo simulations were used to obtain the phase behavior of CO(2)-H(2)O mixtures over a broad temperature and pressure range (50 °C ≤ T ≤ 350 °C, 0 ≤ P ≤ 1000 bar). We performed a comprehensive test of several existing water (SPC, TIP4P, TIP4P2005, and exponential-6) and carbon dioxide (EPM2, TraPPE, and exponential-6) models using conventional Lorentz-Berthelot combining rules for the unlike-pair parameters. None of the models we studied reproduce adequately experimental data over the entire temperature and pressure range, but critical assessments were made on the range of T and P where particular model pairs perform better. Away from the critical region (T ≤ 250 °C), the exponential-6 model combination yields the best predictions for the CO(2)-rich phase, whereas the TraPPE/TIP4P2005 model combination provides the most accurate coexistence composition and pressure for the H(2)O-rich phase. Near the critical region (250 °C < T ≤ 350 °C), the critical points are not accurately estimated by any of the models studied, but the exponential-6 models are able to qualitatively capture the critical loci and the shape of the phase envelopes. Local improvements can be achieved at specific temperatures by introducing modification factors to the Lorentz-Berthelot combining rules, but the modified combining rule is still not able to achieve global improvements over the entire temperature and pressure range. Our work points to the challenge and importance of improving current atomistic models so as to accurately predict the phase behavior of this important binary mixture.

  4. Vapor-Liquid Partitioning of Iron and Manganese in Hydrothermal Fluids: An Experimental Investigation with Application to the Integrated Study of Basalt-hosted Hydrothermal Systems

    NASA Astrophysics Data System (ADS)

    Pester, N. J.; Seyfried, W. E.

    2010-12-01

    The chemistry of deep-sea hydrothermal vent fluids, expressed at the seafloor, reflects a complex history of physicochemical reactions. After three decades of field and experimental investigations, the processes of fluid-mineral equilibria that transform seawater into that of a typical “black smoker” are generally well described in the literature. Deep crustal fluids, when encountering a given heat source that ultimately drives hydrothermal circulation, routinely intersect the two-phase boundary. This process results in the nearly ubiquitous observations of variable salinity in vent fluids and is often a secondary driver of circulation via the evolution of a more buoyant (i.e. less saline) phase. Phase separation in chemically complex fluids results in the partitioning of dissolved species between the two evolved phases that deviates from simple charge balance calculations and these effects become more prominent with increasing temperature and/or decreasing pressure along the two-phase envelope. This process of partitioning has not been extensively studied and the interplay between the effects of phase separation and fluid-mineral equilibrium are not well understood. Most basalt-hosted hydrothermal systems appear to enter a steady state mode wherein fluids approach the heat source at depth and rise immediately once the two-phase boundary is met. Thus, venting fluids exhibit only modest deviations from seawater bulk salinity and the effects of partitioning are likely minor for all but the most volatile elements. Time series observations at integrated study sites, however, demonstrate dynamic changes in fluid chemistry following eruptions/magmatic events, including order of magnitude increases in gas concentrations and unexpectedly high Fe/Cl ratios. In this case, the time dependence of vapor-liquid partitioning relative to fluid-mineral equilibrium must be considered when attempting to interpret changes in subsurface reaction conditions. The two-phase region of

  5. Effect of dimensionality on vapor-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Singh, Sudhir Kumar

    2014-04-01

    Dimensionality play significant role on `phase transitions'. Fluids in macroscopic confinement (bulk or 3-Dimensional, 3D) do not show significant changes in their phase transition properties with extent of confinement, since the number of molecules away from the surrounding surfaces is astronomically higher than the number of molecules in close proximity of the confining surfaces. In microscopic confinement (quasi 3D to quasi-2D), however, the number of molecules away from the close proximity of the surface is not as high as is the case with macroscopic (3D) confinement. Hence, under the same thermodynamic conditions `phase transition' properties at microscopic confinement may not remain the same as the macroscopic or 3D values. Phase transitions at extremely small scale become very sensitive to the dimensions as well as the surface characteristics of the system. In this work our investigations reveal the effect of dimensionality on the phase transition from 3D to quasi-2D to 2D behavior. We have used grand canonical transition matrix Monte Carlo simulation to understand the vapor-liquid phase transitions from 3D to quasi-2D behavior. Such studies can be helpful in understanding and controlling the fluid film behaviour confined between solid surfaces of few molecular diameters, for example, in lubrication applications.

  6. Vapor pressure of perfluoroalkylalkanes: the role of the dipole.

    PubMed

    Morgado, Pedro; Das, Gaurav; McCabe, Clare; Filipe, Eduardo J M

    2015-01-29

    The vapor pressure of four liquid perfluoroalkylalkanes (CF3(CF2)n(CH2)mCH3; n = 3, m = 4,5,7; n = 5, m = 5) was measured as a function of temperature between 278 and 328 K. Molar enthalpies of vaporization were calculated from the experimental data, and the results were compared with data from the literature for the corresponding alkanes and perfluoroalkanes. The heterosegmented statistical associating fluid theory was used to interpret the results at the molecular level both with and without the explicit inclusion of the dipolar nature of the molecules. Additionally, ab initio calculations were performed for all perfluoroalkylalkanes studied to determine the dipole moment to be used in the theoretical calculations. We demonstrate that the inclusion of a dipolar term is essential for describing the vapor-liquid equilibria of perfluoroalkylalkanes. It is also shown that vapor-liquid equilibria in these compounds result from a subtle balance between dipolar interactions, which decrease the vapor pressure, and the relatively weak dispersive interactions between the hydrogenated and fluorinated segments.

  7. Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.

    PubMed

    Lubna, Nusrat; Kamath, Ganesh; Potoff, Jeffrey J; Rai, Neeraj; Siepmann, J Ilja

    2005-12-22

    An extension of the transferable potentials for phase equilibria united-atom (TraPPE-UA) force field to thiol, sulfide, and disulfide functionalities and thiophene is presented. In the TraPPE-UA force field, nonbonded interactions are governed by a Lennard-Jones plus fixed point charge functional form. Partial charges are determined through a CHELPG analysis of electrostatic potential energy surfaces derived from ab initio calculations at the HF/6-31g+(d,p) level. The Lennard-Jones well depth and size parameters for four new interaction sites, S (thiols), S(sulfides), S(disulfides), and S(thiophene), were determined by fitting simulation data to pure-component vapor-equilibrium data for methanethiol, dimethyl sulfide, dimethyl disulfide, and thiophene, respectively. Configurational-bias Monte Carlo simulations in the grand canonical ensemble combined with histogram-reweighting methods were used to calculate the vapor-liquid coexistence curves for methanethiol, ethanethiol, 2-methyl-1-propanethiol, 2-methyl-2-propanethiol, 2-butanethiol, pentanethiol, octanethiol, dimethyl sulfide, diethyl sulfide, ethylmethyl sulfide, dimethyl disulfide, diethyl disulfide, and thiophene. Excellent agreement with experiment is achieved, with unsigned errors of less than 1% for saturated liquid densities and less than 3% for critical temperatures. The normal boiling points were predicted to within 1% of experiment in most cases, although for certain molecules (pentanethiol) deviations as large as 5% were found. Additional calculations were performed to determine the pressure-composition behavior of ethanethiol+n-butane at 373.15 K and the temperature-composition behavior of 1-propanethiol+n-hexane at 1.01 bar. In each case, a good reproduction of experimental vapor-liquid equilibrium separation factors is achieved; both of the coexistence curves are somewhat shifted because of overprediction of the pure-component vapor pressures.

  8. Design of a vapor-liquid-equilibrium, surface tension, and density apparatus

    SciTech Connect

    Holcomb, C.D.; Outcalt, S.L.

    1997-12-31

    The design and performance of a unique vapor-liquid equilibrium (VLE) apparatus with density and surface tension capabilities is presented. The apparatus operates at temperatures ranging from 218 to 423 K, at pressures to 17 MPa, at densities to 1100 kg/m{sup 3}, and at surface tensions ranging from 0.1 to 75 mN/m. Temperatures are measured with a precision of {+-}0.02 K, pressures with a precision of {+-}0.1% of full scale, densities with a precision of {+-}0.5 kg/m{sup 3}, surface tensions with a precision of {+-}0.2 mN/m, and compositions with a precision of {+-}0.005 mole fraction. The apparatus is designed to be both accurate and versatile. Capabilities include: (1) the ability to operate the apparatus as a bubble point pressure or an isothermal pressure-volume-temperature (PVT) apparatus, (2) the ability to measure densities and surface tensions of the coexisting phases, and (3) the ability for either trapped or capillary sampling. We can validate our VLE and density data by measuring PVT or bubble point pressures in the apparatus. The use of the apparatus for measurements of VLE, densities, and surface tensions over wide ranges of temperature and pressure is important in equation of state and transport property model development. The use of different sampling procedures allows measurement of a wider variety of fluid mixtures. VLE measurements on the alternative refrigerant system R32/134a are presented and compared to literature results to verify the performance of the apparatus.

  9. Design, fabrication and performance evaluation of a vaporizing liquid microthruster

    NASA Astrophysics Data System (ADS)

    Kundu, Pijus; Kanti Bhattacharyya, Tarun; Das, Soumen

    2012-02-01

    A recent application domain of MEMS technology is in the development of microthrusters for micro-/nanosatellites. Among the various types of MEMS microthruster developed so far, the vaporizing liquid microthruster (VLM) has been widely explored for its capability to produce continuously variable thrust in the micro-Newton (µN) to mili-Newton (mN) range. This paper reports the design and experimental validation of silicon MEMS VLM consisting of a microcavity, inlet channel and converging-diverging (C-D) in-plane exit nozzle integrated in two micromachined bonded chips and sandwiched between two p-diffused microheaters, located at the top and bottom surface of the device. Structural configuration was designed using simple analytical equations to achieve maximum thrust force by controlling the inlet propellant flow and heater power of VLM in an efficient way. In addition, a 3D model using a computational fluid dynamics technique was constructed to simulate the aft section of VLM for the investigation of its aerodynamic behavior. The device fabrication and testing have been briefly described. The fabricated VLM is capable to produce 1 mN thrust using maximum heater power of 3.6 W at a water flow rate of 2.04 mg s-1 using an in-plane C-D exit nozzle of throat area 130 µm × 100 µm. A detailed thrust force measurement was carried out with the variation of input heater power for different mass flow conditions and exit to throat area ratio of the exit nozzle, and the results were interpreted with the theoretical model. The model gives considerable physical insight in the operation of the VLM. Finally, a performance comparison with other published VLM results indicates that the present design can yield comparatively more thrust force with much less input power. A performance comparison with other published VLM results indicates that the present design can achieve improved performance by integrating two heaters with appropriate chamber volume in respect of propellant flow

  10. Vapor-liquid phase behavior of the iodine-sulfur water-splitting process : LDRD final report for FY03.

    SciTech Connect

    Bradshaw, Robert W.; Larson, Richard S.; Lutz, Andrew E.

    2004-01-01

    This report summarizes the results of a one-year LDRD project that was undertaken to better understand the equilibrium behavior of the iodine-water-hydriodic acid system at elevated temperature and pressure. We attempted to extend the phase equilibrium database for this system in order to facilitate development of the iodine-sulfur water-splitting process to produce hydrogen to a commercial scale. The iodine-sulfur cycle for thermochemical splitting of water is recognized as the most efficient such process and is particularly well suited to coupling to a high-temperature source of process heat. This study intended to combine experimental measurements of vapor-liquid-liquid equilibrium and equation-of-state modeling of equilibrium solutions using Sandia's Chernkin software. Vapor-liquid equilibrium experiments were conducted to a limited extent. The Liquid Chernkin software that was developed as part of an earlier LDRD project was enhanced and applied to model the non-ideal behavior of the liquid phases.

  11. Vapor-liquid activity coefficients for methanol and ethanol from heat of solution data: application to steam-methane reforming.

    PubMed

    Kunz, R G; Baade, W F

    2001-11-16

    This paper presents equations and curves to calculate vapor-liquid phase equilibria for methanol and ethanol in dilute aqueous solution as a function of temperature, using activity coefficients at infinite dilution. These thermodynamic functions were originally derived to assess the distribution of by-product contaminants in the process condensate and the steam-system deaerator of a hydrogen plant [Paper ENV-00-171 presented at the NPRA 2000 Environmental Conference, San Antonio, TX, 10-12 September 2000], but have general applicability to other systems as well. The functions and calculation method described here are a necessary piece of an overall prediction technique to estimate atmospheric emissions from the deaerator-vent when the process condensate is recycled as boiler feed water (BFW) make-up. Having such an estimation technique is of particular significance at this time because deaerator-vent emissions are already coming under regulatory scrutiny in California [Emissions from Hydrogen Plant Process Vents, Adopted 21 January 2000] followed closely elsewhere in the US, and eventually worldwide. The overall technique will enable a permit applicant to estimate environmental emissions to comply with upcoming regulations, and a regulatory agency to evaluate those estimates. It may also be useful to process engineers as a tool to estimate contaminant concentrations and flow rates in internal process streams such as the steam-generating system. Metallurgists and corrosion engineers might be able to use the results for materials selection.

  12. Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon.

    PubMed

    Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J

    2016-09-14

    The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

  13. Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

    NASA Astrophysics Data System (ADS)

    Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J.

    2016-09-01

    The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

  14. Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon.

    PubMed

    Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J

    2016-09-14

    The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials. PMID:27634265

  15. Vapor-Liquid Equilibrium in the Mixture 1,1,1-Trichloroethane C2H3Cl3 + C6H10O Cyclohexanone (EVLM1111, LB5638_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,1-Trichloroethane C2H3Cl3 + C6H10O Cyclohexanone (EVLM1111, LB5638_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  16. Vapor-Liquid Equilibrium in the Mixture 1,1,2,2-Tetrachloroethane C2H2Cl4 + C3H3N Propenenitrile (EVLM1211, LB5648_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,2,2-Tetrachloroethane C2H2Cl4 + C3H3N Propenenitrile (EVLM1211, LB5648_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  17. Equilibria in Chemical Systems

    1992-01-01

    SOLGASMIX-PV calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressuremore » can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available.« less

  18. Naturally occurring vapor-liquid-solid (VLS) Whisker growth of germanium sulfide

    USGS Publications Warehouse

    Finkelman, R.B.; Larson, R.R.; Dwornik, E.J.

    1974-01-01

    The first naturally occurring terrestrial example of vapor-liquid-solid (VLS) growth has been observed in condensates from gases released by burning coal in culm banks. Scanning electron microscopy, X-ray diffraction, and energy dispersive analysis indicate that the crystals consist of elongated rods (??? 100 ??m) of germanium sulfide capped by bulbs depleted in germanium. ?? 1974.

  19. Pressure Dependence of the Acid/Base Equilibria of Methyl Orange in Aqueous Solutions to 1000 bars at 20°C

    SciTech Connect

    Suleimenov, Oleg M; Boily, Jean F

    2006-07-31

    The pressure dependence on the acid/base equilibria of methyl orange in aqueous solution was measured at 20°C in the 1-1000 bar range with a newly designed flow-through spectrophotometric cell. Combined chemometric and thermodynamic analyses of uv-vis spectrophotometric data were used to extract the dissociation constants as well as the changes in molar volume and isothermal compressibility of methyl orange as a function of pressure. The results show increasing pressure promotes the deprotonation of the methyl orange, with pK values ranging from 3.505 at 1 bar to 3.445 (0.002) at 1000 bars. Increasing pressure also yields small values of negative changes in the molar volume ranging from –6.9 cm3∙mol-1 at 1 bar to –1.7 cm3∙mol-1 at 1000 bars. The isothermal compressibility of methyl orange in this pressure range was estimated using the 2nd derivative of 2nd and 3rd order polynomial fits to the constants and gave rise to a constant value of –48.4x 10-4 cm3∙mol-1∙bar-1 in the former case, and increasing values from -107×10-4 cm3∙mol-1∙bar-1 at 1 bar to 3.43×10-4 cm3∙mol-1∙bar-1 at 1000 bars in the latter case. Molar absorption coefficients for the protonated and deprotonated species were also shown to be only slightly affected by pressure changes and can be used to accurately predict the absorption spectra of methyl orange as a function of pressure.

  20. Combined effect of carbon dioxide and sulfur on vapor-liquid partitioning of metals in hydrothermal systems

    NASA Astrophysics Data System (ADS)

    Kokh, Maria A.; Lopez, Mathieu; Gisquet, Pascal; Lanzanova, Aurélie; Candaudap, Frédéric; Besson, Philippe; Pokrovski, Gleb S.

    2016-08-01

    Although CO2 is a ubiquitous volatile in geological fluids typically ranging from a few to more than 50 wt%, its effect on metal vapor-liquid fractionation during fluid boiling and immiscibility phenomena in the Earth's crust remains virtually unknown. Here we conducted first experiments to quantify the influence of CO2 on the partition of different metals in model water + salt + sulfur + CO2 systems at 350 °C and CO2 pressures up to 100 bar, which are typical conditions of formation of many hydrothermal ore deposits. In addition, we performed in situ Raman spectroscopy measurements on these two-phase systems, to determine sulfur and carbon speciation in the liquid and vapor phases. Results show that, in S-free systems and across a CO2 concentration range of 0-50 wt% in the vapor phase, the absolute vapor-liquid partitioning coefficients of metals (Kvap/liq = Cvap/Cliq, where C is the mass concentration of the metal in the corresponding vapor and liquid phase) are in the range 10-6-10-5 for Mo; 10-4-10-3 for Na, K, Cu, Fe, Zn, Au; 10-3-10-2 for Si; and 10-4-10-1 for Pt. With increasing CO2 from 0 to 50 wt%, Kvap/liq values decrease for Fe, Cu and Si by less than one order of magnitude, remain constant within errors (±0.2 log unit) for Na, K and Zn, and increase by 0.5 and 2 orders of magnitude, respectively for Au and Pt. The negative effect of CO2 on the partitioning of some metals is due to weakening of hydration of chloride complexes of some metals (Cu, Fe) in the vapor phase and/or salting-in effects in the liquid phase (Si), whereas both phenomena are negligible for complexes of other metals (Na, K, Zn, Mo). The only exception is Pt (and in a lesser extent Au), which partitions significantly more to the vapor of S-free systems in the presence of CO2, likely due to formation of volatile carbonyl (CO) complexes. In the S-bearing system, with H2S content of 0.1-1.0 wt% in the vapor, Kvap/liq values of Cu, Fe, Mo, and Au are in the range 0.01-0.1, those of Pt 0

  1. Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions.

    PubMed

    Desgranges, Caroline; Huber, Landon; Delhommelle, Jerome

    2016-07-01

    We determine the impact of the Friedel oscillations on the phase behavior, critical properties, and thermodynamic contours in films [two dimensions (2D)] and bulk phases [three dimensions (3D)]. Using expanded Wang-Landau simulations, we calculate the grand-canonical partition function and, in turn, the thermodynamic properties of systems modeled with a linear combination of the Lennard-Jones and Dzugutov potentials, weighted by a parameter X (0

  2. Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions

    NASA Astrophysics Data System (ADS)

    Desgranges, Caroline; Huber, Landon; Delhommelle, Jerome

    2016-07-01

    We determine the impact of the Friedel oscillations on the phase behavior, critical properties, and thermodynamic contours in films [two dimensions (2 D )] and bulk phases [three dimensions (3 D )]. Using expanded Wang-Landau simulations, we calculate the grand-canonical partition function and, in turn, the thermodynamic properties of systems modeled with a linear combination of the Lennard-Jones and Dzugutov potentials, weighted by a parameter X (0

  3. Prediction of global vapor-liquid equilibria for mixtures containing polar and associating components with improved renormalization group theory.

    PubMed

    Mi, Jianguo; Tang, Yiping; Zhong, Chongli; Li, Yi-Gui

    2005-11-01

    Our recently improved renormalization group (RG) theory is further reformulated within the context of density functional theory. To improve the theory for polar and associating fluids, an explicit and complete expression of the theory is derived in which the density fluctuation is expanded up to the third-order term instead of the original second-order term. A new predictive equation of state based on the first-order mean spherical approximation statistical associating fluid theory (FMSA-SAFT) and the newly improved RG theory is proposed for systems containing polar and associating fluids. The calculated results for both pure fluids and mixtures are in good agreement with experimental data both inside and outside the critical region. This work demonstrates that the RG theory incorporated with the solution of FMSA is a promising route for accurately describing the global phase behavior of complex fluids and mixtures.

  4. Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions.

    PubMed

    Desgranges, Caroline; Huber, Landon; Delhommelle, Jerome

    2016-07-01

    We determine the impact of the Friedel oscillations on the phase behavior, critical properties, and thermodynamic contours in films [two dimensions (2D)] and bulk phases [three dimensions (3D)]. Using expanded Wang-Landau simulations, we calculate the grand-canonical partition function and, in turn, the thermodynamic properties of systems modeled with a linear combination of the Lennard-Jones and Dzugutov potentials, weighted by a parameter X (0

  5. Vapor-liquid equilibrium measurements for methyl propanoate-ethanol and methyl propanoate-propan-1-ol at 101. 32 kPa

    SciTech Connect

    Susial, P.; Ortega, J. ); DeAlfonso, C.; Alonso, C. )

    1989-04-01

    Isobaric vapor-liquid equilibrium measurements on binary systems of methyl propanoate with ethanol and propan-1-ol are taken at a constant pressure of 101.32 +- 0.02 kPa. These systems exhibit significant deviations from ideality and are shown to be thermodynamically consistent. The methyl propanoate-ethanol system forms an azeotrope at x = y = 0.483 and T = 345.58{Kappa}. Experimental data are fitted to a suitable equation and are likewise compared with the values predicted by the UNIFAC and ASOG models.

  6. Thermal Lattice Boltzmann Simulations for Vapor-Liquid Two-Phase Flows in Two Dimensions

    NASA Astrophysics Data System (ADS)

    Wei, Yikun; Qian, Yuehong

    2011-11-01

    A lattice Boltzmann model with double distribution functions is developed to simulate thermal vapor-liquid two-phase flows. In this model, the so-called mesoscopic inter-particle pseudo-potential for the single component multi-phase lattice Boltzmann model is used to simulate the fluid dynamics and the internal energy field is simulated by using a energy distribution function. Theoretical results for large-scale dynamics including the internal energy equation can be derived and numerical results for the coexistence curve of vapor-liquid systems are in good agreement with the theoretical predictions. It is shown from numerical simulations that the model has the ability to mimic phase transitions, bubbly flows and slugging flows. This research is support in part by the grant of Education Ministry of China IRT0844 and the grant of Shanghai CST 11XD1402300.

  7. Influence of the range of attractive forces on vapor/liquid phase coexistence

    NASA Astrophysics Data System (ADS)

    Shukla, K.; Rajagopalan, Raj

    1994-12-01

    The influence of the range of interparticle attractions on vapor/liquid coexistence in spherically symmetric systems has been investigated by mapping the pair potential on to the adhesive-hard-sphere model. Comparisons of our analytical predictions with recent Gibbs-Ensemble Monte Carlo simulations for the Yukawa potential show a very good agreement. The temperature range over which vapor/liquid coexistence is thermodynamically preferred shrinks as the range of attraction decreases, and for short ranges the coexistence curve flattens, consistent with the results of the simulations. Using the Sutherland potential model we also show that for very small ranges of attraction the liquid state is unstable down to very small temperatures and that a fluid/solid transition is preferred.

  8. Universal adsorption at the vapor-liquid interface near the consolute point

    NASA Technical Reports Server (NTRS)

    Schmidt, James W.

    1990-01-01

    The ellipticity of the vapor-liquid interface above mixtures of methylcyclohexane (C7H14) and perfluoromethylcyclohexane (C7F14) has been measured near the consolute point T(c) = 318.6 K. The data are consistent with a model of the interface that combines a short-ranged density-vs height profile in the vapor phase with a much longer-ranged composition-versus-height profile in the liquid. The value of the free parameter produced by fitting the model to the data is consistent with results from two other simple mixtures and a mixture of a polymer and solvent. This experiment combines precision ellipsometry of the vapor-liquid interface with in situ measurements of refractive indices of the liquid phases, and it precisely locates the consolute point.

  9. On the Electronic Nature of the Surface Potential at the Vapor-Liquid Interface of Water

    SciTech Connect

    Kathmann, S M; Kuo, I; Mundy, C J

    2008-02-05

    The surface potential at the vapor-liquid interface of water is relevant to many areas of chemical physics. Measurement of the surface potential has been experimentally attempted many times, yet there has been little agreement as to its magnitude and sign (-1.1 to +0.5 mV). We present the first computation of the surface potential of water using ab initio molecular dynamics. We find that the surface potential {chi} = -18 mV with a maximum interfacial electric field = 8.9 x 10{sup 7} V/m. A comparison is made between our quantum mechanical results and those from previous molecular simulations. We find that explicit treatment of the electronic density makes a dramatic contribution to the electric properties of the vapor-liquid interface of water. The E-field can alter interfacial reactivity and transport while the surface potential can be used to determine the 'chemical' contribution to the real and electrochemical potentials for ionic transport through the vapor-liquid interface.

  10. Phase equilibria of chlorofluorocarbon alternative refrigerant mixtures

    SciTech Connect

    Lee, B.G.; Park, J.Y.; Lim, J.S.; Cho, S.Y.; Park, K.Y.

    1999-03-01

    Isothermal vapor-liquid equilibrium data were determined for binary systems of difluoromethane/1,1,1,2-tetrafluoroethane (HFC-32/HFC-134a), difluoromethane/pentafluoroethane (HFC-32/HFC-125), difluoromethane/1,1,1-trifluoroethane (HFC-32/HFC-143A), and difluoromethane/1,1-difluoroethane (HFC-32/HFC-152a). The vapor and liquid compositions and pressures were measured in a circulation-type apparatus at 303.15 K and 323.15 K. The experimental data were compared with literature results and correlated with the Canahan-Starling-De Santis equation of state within the uncertainty of {+-}1.0%.

  11. High and low pressure phase equilibria of a mildly alkalic lava from the 1965 Surtsey eruption: Experimental results

    NASA Astrophysics Data System (ADS)

    Thy, P.

    1991-01-01

    Melting experiments have been performed on a primitive, mildly alkalic glassy lava (10 wt.% MgO) from the 1965 eruption of the Surtsey volcano located at the tip of the south-eastern propagating rift zone of Iceland. At atmospheric pressure, approximately on the FMQ oxygen buffer, olivine (Fo 81) crystallizes from 1240°C, followed by plagioclase (An 70) from 1180°C and augite from 1140°C. The experimental glasses coexisting with olivine, plagioclase and augite are ferrobasaltic enriched in FeO (13.6-14.2 wt.%) and TiO 2 (4.0-4.4 wt.%). In high pressure, piston-cylinder, graphite-controlled runs, olivine occurs as the liquidus phase until 14 kbar, above which augite is the liquidus phase. Low-Ca pyroxene is not a liquidus phase at any pressure. The high pressure liquids are, relative to the one atmosphere liquids, significantly enriched in Al 2O 3 and Na 2O and depleted in CaO as a result of changes in the crystallizing assemblages. Furthermore, liquidus augite is dominantly subcalcic and shows significant enrichment in Al and depletion in Ti. Subliquidus plagioclase is enriched in sodium relative to low pressure phase compositions. Evaluated in normative projections, contrasting liquid lines of descent are revealed as a function of pressure. At one atmosphere, the multisaturated liquids are located close to the thermal divide defined by the plane olivine-plagioclase-augite, but appear, with advanced degrees of crystallization, to be moving away from the thermal divide toward normative quartz. The augites crystallizing in the one atmosphere experiments are calcic and slightly nepheline normative. In the 10 and 12.5 kbar experiments, the augites become subcalcic and dominantly hypersthene normative. Because of this shift in augite compositions, transitional basaltic liquids may at high pressure evolve from the tholeiitic side of the olivine-plagioclase-diopside normative divide onto the alkalic side. With increasing pressure above 15 kbar, the liquidus augite

  12. Salt effect on the isobaric vapor-liquid equilibrium of the methyl acetate + methanol system

    SciTech Connect

    Iliuta, M.C.; Thyrion, F.C.; Landauer, O.M.

    1996-07-01

    The effect of sodium thiocyanate at constant salt mole fraction from 0.01 to 0.05 and at saturation on the vapor-liquid equilibrium (VLE) of methyl acetate + methanol has been studied at 101.32 kPa using a modified Othmer equilibrium still. The salt exhibited both salting-in and salting-out effects on the methyl acetate, the azeotrope being eliminated at saturation. The results were correlated using the extended UNIQUAC model of Sander et al. and the electrolytic NRTL model of Mock et al.

  13. Nanoscale sharpening tips of vapor-liquid-solid grown silicon microwire arrays

    NASA Astrophysics Data System (ADS)

    Goryu, Akihiro; Ikedo, Akihito; Ishida, Makoto; Kawano, Takeshi

    2010-03-01

    We developed out-of-plane, high aspect ratio, nanoscale tip silicon microwire arrays for application to penetrating, multisite, nanoscale biological sensors. Silicon microwire arrays selectively grown by gold-catalyzed vapor-liquid-solid growth of silicon can be formed to create sharpened nanotips with a tip diameter of less than 100 nm by utilizing batch-processed silicon chemical etching for only 1-3 min. The tip angles achieved ranged from 11° to 38°. The nanotip silicon microwires can perform gelatin penetration without wire breakdown, indicating their potential penetrating capability for measurements inside biological tissues.

  14. Vapor-liquid-Solid synthesis of [010]-oriented Sb2Se3 nanowires.

    PubMed

    Farfán, Willinton; Mosquera, Edgar; Vadapoo, Rajasekarakumar; Krishnan, Sridevi; Marín, Carlos

    2010-09-01

    In this article we report for the first time the synthesis of Sb2Se3 nanowires using a physical vapor-liquid-solid (VLS) process. We used microcrystals of Antimony as solid catalytic material and molten Selenium to generate the vapor source. Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) images show that as-obtained Sb2Se3 nanowires have diameters in the range between 20 nm and 2 microm and lengths up to 30 microm. Fringes in TEM imaging reveals that Sb2Se3 nanowires are oriented along the [010] crystallographic direction. This orientation is being reported for the first time.

  15. Temperature dependent shape transformation of Ge nanostructures by the vapor-liquid-solid method

    NASA Astrophysics Data System (ADS)

    Das, K.; Chakraborty, A. K.; NandaGoswami, M. L.; Shingha, R. K.; Dhar, A.; Coleman, K. S.; Ray, S. K.

    2007-04-01

    A vapor-liquid-solid method has been used to study the temperature dependent growth mechanism of Ge nanostructures on Au-coated Si (100) substrates. The formation of Ge nanodots, nanorods, and nanowires has been observed at different growth temperatures. The diameter of grown nanowires is found to be varying from 40 to 80 nm and that of nanorods from 70 to 90 nm, respectively. A comparative study has been done on three types of samples using x-ray diffraction and Raman spectroscopy. Photoluminescence spectra of grown nanostructures exhibit a broad emission band around 2.6 eV due to oxide related defect states.

  16. Condensation coefficient of methanol vapor near vapor-liquid equilibrium states

    NASA Astrophysics Data System (ADS)

    Fujikawa, S.; Yano, T.; Ichijo, M.; Iwanami, K.

    This paper is concerned with the nonequilibrium condensation from a vapor to a liquid phase on the plate endwall of a shock tube behind a reflected shock wave. The growth of a liquid film on the endwall is measured by an optical interferometer using a laser beam. The experiment is carefully conducted on the precisely designed apparatus, and thereby the condensation coefficient of methanol vapor is determined in a wide range of vapor-liquid conditions from near to far from equilibrium states. The result shows that the condensation coefficient increases with the increase of the ratio of number densities of vapor and saturated vapor at the interface.

  17. Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties.

    PubMed

    Blas, F J; Moreno-Ventas Bravo, A I; Algaba, J; Martínez-Ruiz, F J; MacDowell, L G

    2014-03-21

    We have determined the interfacial properties of short fully flexible chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapor-liquid interface. The results obtained are compared with those corresponding to rigid-linear chains formed from the same chain length, previously determined in the literature [F. J. Blas, A. I. M.-V. Bravo, J. M. Míguez, M. M. Piñeiro, and L. G. MacDowell, J. Chem. Phys. 137, 084706 (2012)]. The full long-range tails of the potential are accounted for by means of an improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 129, 6264 (2006)] proposed recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2008)] valid for spherical as well as for rigid and flexible molecular systems. Three different model systems comprising of 3, 5, and 6 monomers per molecule are considered. The simulations are performed in the canonical ensemble, and the vapor-liquid interfacial tension is evaluated using the test-area method. In addition to the surface tension, we also obtained density profiles, coexistence densities, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the chain length and rigidity on these properties. According to our results, the main effect of increasing the chain length (at fixed temperature) is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases and the surface tension increases as the molecular chains get longer. Comparison between predictions for fully flexible and rigid-linear chains, formed by the same number of monomeric units, indicates that the main effects of increasing the flexibility, i.e., passing from a rigid-linear to a fully flexible chain, are: (a) to decrease the difference between the liquid and vapor densities; (b) to decrease the critical temperature and

  18. New phase equilibrium analyzer for determination of the vapor-liquid equilibrium of carbon dioxide and permanent gas mixtures for carbon capture and storage.

    PubMed

    Ke, Jie; Parrott, Andrew J; Sanchez-Vicente, Yolanda; Fields, Peter; Wilson, Richard; Drage, Trevor C; Poliakoff, Martyn; George, Michael W

    2014-08-01

    A high-pressure, phase equilibrium analyzer incorporating a fiber-optic reflectometer is described. The analyzer has been designed for measuring the vapor-liquid equilibrium data of multi-component mixtures of carbon dioxide and permanent gases, providing a novel tool to acquire of a large number of phase equilibrium data for the development of the new carbon capture and storage technologies. We demonstrate that the analyzer is suitable for determining both the bubble- and dew-point lines at temperature from 253 K and pressure up to 25 MPa using pure CO2 and two binary mixtures of CO2 + N2 and CO2 + H2. PMID:25173315

  19. Vapor Pressure Plus: An Experiment for Studying Phase Equilibria in Water, with Observation of Supercooling, Spontaneous Freezing, and the Triple Point

    ERIC Educational Resources Information Center

    Tellinghuisen, Joel

    2010-01-01

    Liquid-vapor, solid-vapor, and solid-liquid-vapor equilibria are studied for the pure substance water, using modern equipment that includes specially fabricated glass cells. Samples are evaporatively frozen initially, during which they typically supercool to -5 to -10 [degrees]C before spontaneously freezing. Vacuum pumping lowers the temperature…

  20. Nimbus 7 SMMR derived seasonal variations in the water vapor, liquid water, and surface winds over the global oceans

    NASA Technical Reports Server (NTRS)

    Prabhakara, C.; Short, D. A.

    1984-01-01

    A study based on monthly mean maps of atmospheric water vapor, liquid water, and surface wind derived from Nimbus-7 SMMR over the oceans for 13 months, is examined. A discussion of the retrieval technique used to derive the parameters is presented. The seasonal changes in the strength and position of several of the parameter features are revealed by the December 1978 and June 1979 maps. Zonal averages of the water vapor, liquid water, and surface wind for December and June are compared with information derived from conventional measurements and the results are presented in graphs.

  1. Phase Equilibria Diagrams Database

    National Institute of Standards and Technology Data Gateway

    SRD 31 NIST/ACerS Phase Equilibria Diagrams Database (PC database for purchase)   The Phase Equilibria Diagrams Database contains commentaries and more than 21,000 diagrams for non-organic systems, including those published in all 21 hard-copy volumes produced as part of the ACerS-NIST Phase Equilibria Diagrams Program (formerly titled Phase Diagrams for Ceramists): Volumes I through XIV (blue books); Annuals 91, 92, 93; High Tc Superconductors I & II; Zirconium & Zirconia Systems; and Electronic Ceramics I. Materials covered include oxides as well as non-oxide systems such as chalcogenides and pnictides, phosphates, salt systems, and mixed systems of these classes.

  2. Effect of pressure-induced changes in the ionization equilibria of buffers on inactivation of Escherichia coli and Staphylococcus aureus by high hydrostatic pressure.

    PubMed

    Gayán, Elisa; Condón, Santiago; Álvarez, Ignacio; Nabakabaya, Maria; Mackey, Bernard

    2013-07-01

    Survival rates of Escherichia coli and Staphylococcus aureus after high-pressure treatment in buffers that had large or small reaction volumes (ΔV°), and which therefore underwent large or small changes in pH under pressure, were compared. At a low buffer concentration of 0.005 M, survival was, as expected, better in MOPS (morpholinepropanesulfonic acid), HEPES, and Tris, whose ΔV° values are approximately 5.0 to 7.0 cm(3) mol(-1), than in phosphate or dimethyl glutarate (DMG), whose ΔV° values are about -25 cm(3) mol(-1). However, at a concentration of 0.1 M, survival was unexpectedly better in phosphate and DMG than in MOPS, HEPES, or Tris. This was because the baroprotective effect of phosphate and DMG increased much more rapidly with increasing concentration than it did with MOPS, HEPES, or Tris. Further comparisons of survival in solutions of salts expected to cause large electrostriction effects (Na2SO4 and CaCl2) and those causing lower electrostriction (NaCl and KCl) were made. The salts with divalent ions were protective at much lower concentrations than salts with monovalent ions. Buffers and salts both protected against transient membrane disruption in E. coli, but the molar concentrations necessary for membrane protection were much lower for phosphate and Na2SO4 than for HEPES and NaCl. Possible protective mechanisms discussed include effects of electrolytes on water compressibility and kosmotropic and specific ion effects. The results of this systematic study will be of considerable practical significance in studies of pressure inactivation of microbes under defined conditions but also raise important fundamental questions regarding the mechanisms of baroprotection by ionic solutes. PMID:23624471

  3. Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires

    SciTech Connect

    Oh, Sang Ho; Chisholm, Matthew F; Kauffmann, Yaron; Kaplan, Prof. Wayne D.; Luo, Weidong; Ruhle, M.; Scheu, Christina

    2010-01-01

    In vapor-liquid-solid (VLS) growth, the liquid phase plays a pivotal role in mediating mass transport from the vapor source to the growth front of a nanowire. Such transport often takes place through the liquid phase. However, we observed by in situ transmission electron microscopy a different behavior for self-catalytic VLS growth of sapphire nanowires. The growth occurs in a layer-by-layer fashion and is accomplished by interfacial diffusion of oxygen through the ordered liquid aluminum atoms. Oscillatory growth and dissolution reactions at the top rim of the nanowires occur and supply the oxygen required to grow a new (0006) sapphire layer. A periodic modulation of the VLS triple-junction configuration accompanies these oscillatory reactions.

  4. Effect of calcium chloride on the isobaric vapor-liquid equilibrium of 1-propanol + water

    SciTech Connect

    Iliuta, M.C.; Thyrion, F.C.; Landauer, O.M.

    1996-05-01

    The effect of calcium chloride at salt mole fractions from 0.02 to saturation on the vapor-liquid equilibrium (VLE) of 1-propanol + water has been studied at 101.32 kPa using a modified Othmer equilibrium still. The salt exhibited a salting-out effect of the alcohol over the whole range of liquid composition, the azeotrope being eliminated at salt mole fractions greater than 0.080. A liquid phase splitting into two immiscible liquid phases on the whole range of salt concentration and over a liquid range of about 0.01--0.54 1-propanol mole fraction (salt-free basis) was observed. The results were compared with the values predicted from the extended UNIQUAC models of Sander et al. and Macedo et al. and the modified UNIFAC group-contribution model of Kikic et al.

  5. A new vapor-liquid equilibrium apparatus for hydrogen fluoride containing systems

    SciTech Connect

    Jongcheon Lee; Hwayong Kim; Jong Sung Lim; Jae-Duck Kim; Youn Yong Lee

    1996-12-31

    A new circulating type apparatus has been constructed to obtain reliable equilibrium PTxy data for hydrogen fluoride (HF) containing system. Equilibrium cell with Pyrex windows protected by Teflon PFA sheets to prevent the corrosion was used. Isothermal vapor-liquid equilibrium data for the 1,1-difluoroethane (HFC-152a) + HF system at 288.23 and 298.35 K were obtained, and compared with PTx measurement results. Experimental data were correlated using Lencka and Anderko equation of state for HF with the Wong-Sandler mixing rule as well as the van der Waals one fluid mixing rule. The Wong-Sandler mixing rule gives better results. 5 refs., 3 figs.

  6. Physical model of the vapor-liquid (insulator-metal) transition in an exciton gas

    SciTech Connect

    Khomkin, A. L. Shumikhin, A. S.

    2015-04-15

    We propose a simple physical model describing the transition of an exciton gas to a conducting exciton liquid. The transition occurs due to cohesive coupling of excitons in the vicinity of the critical point, which is associated with transformation of the exciton ground state to the conduction band and the emergence of conduction electrons. We calculate the cohesion binding energy for the exciton gas and, using it, derive the equations of state, critical parameters, and binodal. The computational method is analogous to that used by us earlier [5] for predicting the vapor-liquid (insulator-metal) phase transition in atomic (hypothetical, free of molecules) hydrogen and alkali metal vapors. The similarity of the methods used for hydrogen and excitons makes it possible to clarify the physical nature of the transition in the exciton gas and to predict more confidently the existence of a new phase transition in atomic hydrogen.

  7. Rapid thermal annealing effects on tin oxide nanowires prepared by vapor-liquid-solid technique.

    PubMed

    Kar, Ayan; Yang, Jianyong; Dutta, Mitra; Stroscio, Michael A; Kumari, Jyoti; Meyyappan, M

    2009-02-11

    Tin oxide nanowires have been grown on p-type silicon substrates using a gold-catalyst-assisted vapor-liquid-solid growth process. The nanowires were annealed in the presence of oxygen at 700 degrees C for different time intervals. The changes in material properties of the nanowires after annealing were investigated using various characterization techniques. Annealing improves the crystal quality of the nanowires as seen from Raman spectroscopy analysis. Photoluminescence (PL) data indicates a decrease in the oxygen vacancies and defects after annealing, affecting the luminescence from the nanowires. In addition, x-ray photoelectron spectroscopy (XPS) was used to obtain the changes in the tin and oxygen atomic concentrations before and after annealing, from which the stoichiometry was calculated.

  8. Broad compositional tunability of indium tin oxide nanowires grown by the vapor-liquid-solid mechanism

    SciTech Connect

    Zervos, M. Giapintzakis, J.; Mihailescu, C. N.; Luculescu, C. R.; Florini, N.; Komninou, Ph.; Kioseoglou, J.; Othonos, A.

    2014-05-01

    Indium tin oxide nanowires were grown by the reaction of In and Sn with O{sub 2} at 800 °C via the vapor-liquid-solid mechanism on 1 nm Au/Si(001). We obtain Sn doped In{sub 2}O{sub 3} nanowires having a cubic bixbyite crystal structure by using In:Sn source weight ratios > 1:9 while below this we observe the emergence of tetragonal rutile SnO{sub 2} and suppression of In{sub 2}O{sub 3} permitting compositional and structural tuning from SnO{sub 2} to In{sub 2}O{sub 3} which is accompanied by a blue shift of the photoluminescence spectrum and increase in carrier lifetime attributed to a higher crystal quality and Fermi level position.

  9. Atomic characterization of Au clusters in vapor-liquid-solid grown silicon nanowires

    SciTech Connect

    Chen, Wanghua; Roca i Cabarrocas, Pere; Pareige, Philippe; Castro, Celia; Xu, Tao; Grandidier, Bruno; Stiévenard, Didier

    2015-09-14

    By correlating atom probe tomography with other conventional microscope techniques (scanning electron microscope, scanning transmission electron microscope, and scanning tunneling microscopy), the distribution and composition of Au clusters in individual vapor-liquid-solid grown Si nanowires is investigated. Taking advantage of the characteristics of atom probe tomography, we have developed a sample preparation method by inclining the sample at certain angle to characterize the nanowire sidewall without using focused ion beam. With three-dimensional atomic scale reconstruction, we provide direct evidence of Au clusters tending to remain on the nanowire sidewall rather than being incorporated into the Si nanowires. Based on the composition measurement of Au clusters (28% ± 1%), we have demonstrated the supersaturation of Si atoms in Au clusters, which supports the hypothesis that Au clusters are formed simultaneously during nanowire growth rather than during the cooling process.

  10. Secondary ion mass spectrometry of vapor-liquid-solid grown, Au-catalyzed, Si wires.

    PubMed

    Putnam, Morgan C; Filler, Michael A; Kayes, Brendan M; Kelzenberg, Michael D; Guan, Yunbin; Lewis, Nathan S; Eiler, John M; Atwater, Harry A

    2008-10-01

    Knowledge of the catalyst concentration within vapor-liquid-solid (VLS) grown semiconductor wires is needed in order to assess potential limits to electrical and optical device performance imposed by the VLS growth mechanism. We report herein the use of secondary ion mass spectrometry to characterize the Au catalyst concentration within individual, VLS-grown, Si wires. For Si wires grown by chemical vapor deposition from SiCl 4 at 1000 degrees C, an upper limit on the bulk Au concentration was observed to be 1.7 x 10(16) atoms/cm(3), similar to the thermodynamic equilibrium concentration at the growth temperature. However, a higher concentration of Au was observed on the sidewalls of the wires. PMID:18767881

  11. Effects of capillary heterogeneity on vapor-liquid counterflow in porous media

    SciTech Connect

    Stubos, A.K.; Satik, C.; Yortsos, Y.C.

    1992-06-01

    Based on a continuum description, the effect of capillary heterogeneity, induced by variation in permeability, on the steady state, countercurrent, vapor-liquid flow in porous media is analyzed. It is shown that the heterogeneity acts as a body force, that may enhance or diminish gravity effects on heat pipes. Selection rules that determine the steady states reached in homogeneous, gravity-driven heat pipes are also formulated. It is shown that the ``infinite`` two-phase zone may terminate by a substantial change in the permeability somewhere in the medium. The two possible sequences, liquid - liquid dominated - dry, or liquid - vapor dominated - dry find applications in geothermal systems. Finally, it is shown that although weak heterogeneity affects only gravity controlled flows, stronger variations in permeability can give rise to significant capillary effects.

  12. Bifurcations of relative equilibria

    NASA Technical Reports Server (NTRS)

    Krupa, Martin

    1990-01-01

    The characteristics of equivariant dynamical systems near relative equilibria (RE: group orbits which are invariant in the flow of an equivariant vector field) are investigated analytically, with a focus on the dynamics and bifurcation (B) behavior. The principles of Lie-group theory are reviewed; the decomposition of the vector field is explained; and particular attention is given to the Bs of RE occurring when an eigenvalue passes through zero, Hopf Bs of RE, the classification of generic secondary steady-state and Hopf Bs with symmetry group O(2), Bs of the zero solution of the Kuramoto-Shivashinsky equation, and possible generic steady-state Bs in the two-dimensional Benard problem. In the latter case, it is shown that the primary generic Bs are to two types of equilibria (hexagons and rolls), while the secondary Bs result in trajectories which are either equilibria or rotating waves.

  13. Phase relations in the system NaCl-KCl-H2O: V. Thermodynamic-PTX analysis of solid-liquid equilibria at high temperatures and pressures

    USGS Publications Warehouse

    Sterner, S.M.; Chou, I.-Ming; Downs, R.T.; Pitzer, Kenneth S.

    1992-01-01

    The Gibbs energies of mixing for NaCl-KCl binary solids and liquids and solid-saturated NaCl-KCl-H2O ternary liquids were modeled using asymmetric Margules treatments. The coefficients of the expressions were calibrated using an extensive array of binary solvus and solidus data, and both binary and ternary liquidus data. Over the PTX range considered, the system exhibits complete liquid miscibility among all three components and extensive solid solution along the anhydrous binary. Solid-liquid and solid-solid phase equilibria were calculated by using the resulting equations and invoking the equality of chemical potentials of NaCl and KCl between appropriate phases at equilibrium. The equations reproduce the ternary liquidus and predict activity coefficients for NaCl and KCl components in the aqueous liquid under solid-saturation conditions between 673 and 1200 K from vapor saturation up to 5 kbar. In the NaCl-KCl anhydrous binary system, the equations describe phase equilibria and predict activity coefficients of the salt components for all stable compositions of solid and liquid phases between room temperature and 1200 K and from 1 bar to 5 kbar. ?? 1992.

  14. Nonequilibrium kinetic boundary condition at the vapor-liquid interface of argon.

    PubMed

    Ishiyama, Tatsuya; Fujikawa, Shigeo; Kurz, Thomas; Lauterborn, Werner

    2013-10-01

    A boundary condition for the Boltzmann equation (kinetic boundary condition, KBC) at the vapor-liquid interface of argon is constructed with the help of molecular dynamics (MD) simulations. The KBC is examined at a constant liquid temperature of 85 K in a wide range of nonequilibrium states of vapor. The present investigation is an extension of a previous one by Ishiyama, Yano, and Fujikawa [Phys. Rev. Lett. 95, 084504 (2005)] and provides a more complete form of the KBC. The present KBC includes a thermal accommodation coefficient in addition to evaporation and condensation coefficients, and these coefficients are determined in MD simulations uniquely. The thermal accommodation coefficient shows an anisotropic behavior at the interface for molecular velocities normal versus tangential to the interface. It is also found that the evaporation and condensation coefficients are almost constant in a fairly wide range of nonequilibrium states. The thermal accommodation coefficient of the normal velocity component is almost unity, while that of the tangential component shows a decreasing function of the density of vapor incident on the interface, indicating that the tangential velocity distribution of molecules leaving the interface into the vapor phase may deviate from the tangential parts of the Maxwell velocity distribution at the liquid temperature. A mechanism for the deviation of the KBC from the isotropic Maxwell KBC at the liquid temperature is discussed in terms of anisotropic energy relaxation at the interface. The liquid-temperature dependence of the present KBC is also discussed.

  15. Nonequilibrium kinetic boundary condition at the vapor-liquid interface of argon.

    PubMed

    Ishiyama, Tatsuya; Fujikawa, Shigeo; Kurz, Thomas; Lauterborn, Werner

    2013-10-01

    A boundary condition for the Boltzmann equation (kinetic boundary condition, KBC) at the vapor-liquid interface of argon is constructed with the help of molecular dynamics (MD) simulations. The KBC is examined at a constant liquid temperature of 85 K in a wide range of nonequilibrium states of vapor. The present investigation is an extension of a previous one by Ishiyama, Yano, and Fujikawa [Phys. Rev. Lett. 95, 084504 (2005)] and provides a more complete form of the KBC. The present KBC includes a thermal accommodation coefficient in addition to evaporation and condensation coefficients, and these coefficients are determined in MD simulations uniquely. The thermal accommodation coefficient shows an anisotropic behavior at the interface for molecular velocities normal versus tangential to the interface. It is also found that the evaporation and condensation coefficients are almost constant in a fairly wide range of nonequilibrium states. The thermal accommodation coefficient of the normal velocity component is almost unity, while that of the tangential component shows a decreasing function of the density of vapor incident on the interface, indicating that the tangential velocity distribution of molecules leaving the interface into the vapor phase may deviate from the tangential parts of the Maxwell velocity distribution at the liquid temperature. A mechanism for the deviation of the KBC from the isotropic Maxwell KBC at the liquid temperature is discussed in terms of anisotropic energy relaxation at the interface. The liquid-temperature dependence of the present KBC is also discussed. PMID:24229188

  16. Nickel oxide nanowires: vapor liquid solid synthesis and integration into a gas sensing device

    NASA Astrophysics Data System (ADS)

    Kaur, N.; Comini, E.; Zappa, D.; Poli, N.; Sberveglieri, G.

    2016-05-01

    In the field of advanced sensor technology, metal oxide nanostructures are promising materials due to their high charge carrier mobility, easy fabrication and excellent stability. Among all the metal oxide semiconductors, nickel oxide (NiO) is a p-type semiconductor with a wide band gap and excellent optical, electrical and magnetic properties, which has not been much investigated. Herein, we report the growth of NiO nanowires by using the vapor liquid solid (VLS) technique for gas sensing applications. Platinum, palladium and gold have been used as a catalyst for the growth of NiO nanowires. The surface morphology of the nanowires was investigated through scanning electron microscopy to find out which catalyst and growth conditions are best for the growth of nanowires. GI-XRD and Raman spectroscopies were used to confirm the crystalline structure of the material. Different batches of sensors have been prepared, and their sensing performances towards different gas species such as carbon monoxide, ethanol, acetone and hydrogen have been explored. NiO nanowire sensors show interesting and promising performances towards hydrogen.

  17. Influences of depletion potential on vapor-liquid critical point metastability

    NASA Astrophysics Data System (ADS)

    Zhou, S.; Liu, G.

    2016-04-01

    Phase behavior of a neutral colloid dispersion is investigated based on an improved Asakura-Oosawa (AO) model. Several observations are made: (i) an increase of solvent fugacity can enlarge the fluid-solid (FS) coexistence region, and this makes fugacity become a powerful factor in tuning a vapor-liquid transition (VLT) critical point metastability. (ii) A reducing of size ratio of the solvent versus colloid particle can enlarge the FS coexistence region as well as lower the VLT critical temperature, and a combination of the two effects makes the size ratio an extremely powerful factor adjusting the VLT critical point metastability. (iii) Existence of a long-range attraction term in the effective colloid potential is not a necessary condition for occurrence of a vapor-solid transition (VST), and short-ranged oscillatory depletion potential also can induce the VST over an even broader temperature range. (iv) Sensitivity of the freezing line on the size ratio is disclosed, and one can make use of the sensitivity to prepare mono-disperse colloid of well-controlled diameter by following a fractionated crystallization scheme; moreover, broadening of the FST coexistence region by raising the solvent fugacity and/or lowering the size ratio has important implication for crystallization process.

  18. n-Type Doping of Vapor-Liquid-Solid Grown GaAs Nanowires

    NASA Astrophysics Data System (ADS)

    Gutsche, Christoph; Lysov, Andrey; Regolin, Ingo; Blekker, Kai; Prost, Werner; Tegude, Franz-Josef

    2011-12-01

    In this letter, n-type doping of GaAs nanowires grown by metal-organic vapor phase epitaxy in the vapor-liquid-solid growth mode on (111)B GaAs substrates is reported. A low growth temperature of 400°C is adjusted in order to exclude shell growth. The impact of doping precursors on the morphology of GaAs nanowires was investigated. Tetraethyl tin as doping precursor enables heavily n-type doped GaAs nanowires in a relatively small process window while no doping effect could be found for ditertiarybutylsilane. Electrical measurements carried out on single nanowires reveal an axially non-uniform doping profile. Within a number of wires from the same run, the donor concentrations N D of GaAs nanowires are found to vary from 7 × 1017 cm-3 to 2 × 1018 cm-3. The n-type conductivity is proven by the transfer characteristics of fabricated nanowire metal-insulator-semiconductor field-effect transistor devices.

  19. n-Type Doping of Vapor-Liquid-Solid Grown GaAs Nanowires.

    PubMed

    Gutsche, Christoph; Lysov, Andrey; Regolin, Ingo; Blekker, Kai; Prost, Werner; Tegude, Franz-Josef

    2011-12-01

    In this letter, n-type doping of GaAs nanowires grown by metal-organic vapor phase epitaxy in the vapor-liquid-solid growth mode on (111)B GaAs substrates is reported. A low growth temperature of 400°C is adjusted in order to exclude shell growth. The impact of doping precursors on the morphology of GaAs nanowires was investigated. Tetraethyl tin as doping precursor enables heavily n-type doped GaAs nanowires in a relatively small process window while no doping effect could be found for ditertiarybutylsilane. Electrical measurements carried out on single nanowires reveal an axially non-uniform doping profile. Within a number of wires from the same run, the donor concentrations ND of GaAs nanowires are found to vary from 7 × 10(17) cm(-3) to 2 × 10(18) cm(-3). The n-type conductivity is proven by the transfer characteristics of fabricated nanowire metal-insulator-semiconductor field-effect transistor devices.

  20. Mathematical modeling of planar and spherical vapor-liquid phase interfaces for multicomponent fluids

    NASA Astrophysics Data System (ADS)

    Celný, David; Vinš, Václav; Planková, Barbora; Hrubý, Jan

    2016-03-01

    Development of methods for accurate modeling of phase interfaces is important for understanding various natural processes and for applications in technology such as power production and carbon dioxide separation and storage. In particular, prediction of the course of the non-equilibrium phase transition processes requires knowledge of the properties of the strongly curved phase interfaces of microscopic droplets. In our work, we focus on the spherical vapor-liquid phase interfaces for binary mixtures. We developed a robust computational method to determine the density and concentration profiles. The fundamentals of our approach lie in the Cahn-Hilliard gradient theory, allowing to transcribe the functional formulation into a system of ordinary Euler-Langrange equations. This system is then split and modified into a shape suitable for iterative computation. For this task, we combine the Newton-Raphson and the shooting methods providing a good convergence speed. For the thermodynamic roperties, the PC-SAFT equation of state is used. We determine the density and concentration profiles for spherical phase interfaces at various saturation factors for the binary mixture of CO2 and C9H20. The computed concentration profiles allow to the determine the work of formation and other characteristics of the microscopic droplets.

  1. Directed synthesis of germanium oxide nanowires by vapor-liquid-solid oxidation.

    PubMed

    Gunji, M; Thombare, S V; Hu, S; McIntyre, P C

    2012-09-28

    We report on the directed synthesis of germanium oxide (GeO(x)) nanowires (NWs) by locally catalyzed thermal oxidation of aligned arrays of gold catalyst-tipped germanium NWs. During oxygen anneals conducted above the Au-Ge binary eutectic temperature (T > 361 °C), one-dimensional oxidation of as-grown Ge NWs occurs by diffusion of Ge through the Au-Ge catalyst droplet, in the presence of an oxygen containing ambient. Elongated GeO(x) wires grow from the liquid catalyst tip, consuming the adjoining Ge NWs as they grow. The oxide NWs' diameter is dictated by the catalyst diameter and their alignment generally parallels that of the growth direction of the initial Ge NWs. Growth rate comparisons reveal a substantial oxidation rate enhancement in the presence of the Au catalyst. Statistical analysis of GeO(x) nanowire growth by ex situ transmission electron microscopy and scanning electron microscopy suggests a transition from an initial, diameter-dependent kinetic regime, to diameter-independent wire growth. This behavior suggests the existence of an incubation time for GeO(x) NW nucleation at the start of vapor-liquid-solid oxidation.

  2. Spontaneous, Defect-Free Kinking via Capillary Instability during Vapor-Liquid-Solid Nanowire Growth.

    PubMed

    Li, Yanying; Wang, Yanming; Ryu, Seunghwa; Marshall, Ann F; Cai, Wei; McIntyre, Paul C

    2016-03-01

    Kinking, a common anomaly in nanowire (NW) vapor-liquid-solid (VLS) growth, represents a sudden change of the wire's axial growth orientation. This study focuses on defect-free kinking during germanium NW VLS growth, after nucleation on a Ge (111) single crystal substrate, using Au-Ge catalyst liquid droplets of defined size. Statistical analysis of the fraction of kinked NWs reveals the dependence of kinking probability on the wire diameter and the growth temperature. The morphologies of kinked Ge NWs studied by electron microscopy show two distinct, defect-free, kinking modes, whose underlying mechanisms are explained with the help of 3D multiphase field simulations. Type I kinking, in which the growth axis changes from vertical [111] to ⟨110⟩, was observed in Ge NWs with a nominal diameter of ∼ 20 nm. This size coincides with a critical diameter at which a spontaneous transition from ⟨111⟩ to ⟨110⟩ growth occurs in the phase field simulations. Larger diameter NWs only exhibit Type II kinking, in which the growth axis changes from vertical [111] directly to an inclined ⟨111⟩ axis during the initial stages of wire growth. This is caused by an error in sidewall facet development, which produces a shrinkage in the area of the (111) growth facet with increasing NW length, causing an instability of the Au-Ge liquid droplet at the tip of the NW. PMID:26837774

  3. Vapor-liquid Coexistence Curves for Methanol and Methane using Dispersion-Corrected Density Functional Theory

    SciTech Connect

    McGrath, Matthew J.; Kuo, I-F W.; Ghogomu, Julius N.; Mundy, Christopher J.; Siepmann, Joern I.

    2011-10-13

    First principles Monte Carlo simulations in the Gibbs and isobaric-isothermal ensembles were performed to map the vapor-liquid coexistence curves (VLCC) of methanol and methane described by Kohn-Sham density functional theory using the Becke-Lee-Yang-Parr (BLYP) exchange and correlation functionals with the Grimme correction term for dispersive (D2) interactions. The simulations indicate that the BLYP-D2 description underpredicts the saturated vapor densities and overpredicts the saturated liquid densities and critical and boiling temperatures for both compounds. Although the deviations are quite large, these results present a significant improvement over the BLYP functional without the correction term which misses the experimental results by a larger extent in the opposite direction. With the D2 correction, an increase in the basis set does not lead to significant changes in the VLCC properties. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  4. Nickel oxide nanowires: vapor liquid solid synthesis and integration into a gas sensing device.

    PubMed

    Kaur, N; Comini, E; Zappa, D; Poli, N; Sberveglieri, G

    2016-05-20

    In the field of advanced sensor technology, metal oxide nanostructures are promising materials due to their high charge carrier mobility, easy fabrication and excellent stability. Among all the metal oxide semiconductors, nickel oxide (NiO) is a p-type semiconductor with a wide band gap and excellent optical, electrical and magnetic properties, which has not been much investigated. Herein, we report the growth of NiO nanowires by using the vapor liquid solid (VLS) technique for gas sensing applications. Platinum, palladium and gold have been used as a catalyst for the growth of NiO nanowires. The surface morphology of the nanowires was investigated through scanning electron microscopy to find out which catalyst and growth conditions are best for the growth of nanowires. GI-XRD and Raman spectroscopies were used to confirm the crystalline structure of the material. Different batches of sensors have been prepared, and their sensing performances towards different gas species such as carbon monoxide, ethanol, acetone and hydrogen have been explored. NiO nanowire sensors show interesting and promising performances towards hydrogen.

  5. Study of Phase Equilibria of Petrochemical Fluids using Gibbs Ensemble Monte Carlo Methods

    NASA Astrophysics Data System (ADS)

    Nath, Shyamal

    2001-03-01

    Knowledge of phase behavior of hydrocarbons and related compounds are highly of interest to chemical and petrochemical industries. For example, design of processes such as supercritical fluid extraction, petroleum refining, enhanced oil recovery, gas treatment, and fractionation of wax products. A precise knowledge of the phase equilibria of alkanes, alkenes and related compounds and their mixtures are required for efficient design of these processes. Experimental studies to understand the related phase equilibria often become unsuitable for various reasons. With the advancement of simulation technology, molecular simulations could provide a useful complement and alternative in the study and description of phase behavior of these systems. In this work we study vapor-liquid phase equilibria of pure hydrocarbons and their mixtures using Gibbs ensemble simulation. Insertion of long and articulated chain molecules are facilitated in our simulations by means of configurational bias and expanded ensemble methods. We use the newly developed NERD force field in our simulation. In this work NERD force field is extended to provide coverage for hydrocarbons with any arbitrary architecture. Our simulation results provide excellent quantitative agreement with available experimental phase equilibria data for both the pure components and mixtures.

  6. Air stripping of volatile organic compounds from groundwater: An evaluation of a centrifugal vapor-liquid contractor

    SciTech Connect

    Singh, S.P.

    1989-01-01

    The performance of a centrifugal vapor-liquid contactor equipped with high specific surface area packing (>2,000 m{sup 2}/m{sup 3}) was evaluated for air stripping of jet fuel components from groundwater. Hydraulic test data indicated that the Sherwood flooding correlation which has been proposed for use in designing centrifugal vapor-liquid contactors overestimates the rotational speeds at which flooding occurs. For the mass transfer performance, a concept of area of a transfer unit (ATU) was introduced to account for the change in fluid loading with radius of the packing torus. The ATU was found to be a strong function of the specific surface area of the packing and to a lesser extent a function of rotor speed and liquid flow rate. A correlation based on the specific surface area of the packing is proposed for predicting the ATU. A simple empirical model is also proposed for determining the power consumed in turning the packing torus at various operating conditions. Previous claims in the literature that centrifugal vapor-liquid contactor is resistant to fouling because of high shear force were found not to be valid for groundwater with high iron content.

  7. Correlation of Zeno (Z = 1) line for supercritical fluids with vapor-liquid rectilinear diameters

    SciTech Connect

    Ben-Amotz, D.; Herschbach, D.R.

    1996-08-01

    For a wide range of substances, extending well beyond the regime of corresponding states behavior, the contour in the temperature-density plane along which the compressibility factor Z = P/{rho}kT is the same as for an ideal gas is nearly linear. This Z = 1 contour, termed the Zeno line, begins deep in the liquid region and ascends as the density decreases to the Boyle point of the supercritical fluid, specified by the temperature T{sub B} for which (dZ/d{rho}){sub T} = 0 as {rho} {r_arrow} 0; equivalent, at T{sub B} the second virial coefficient vanishes. The slope of the Z = 1 line is {minus}B{sub 3}/(dB{sub 2}/dT), in terms of the third virial coefficient and the derivative of the second, evaluated at T{sub B}. Previous work has examined the Zeno line as a means to extend corresponding states and to enhance other practical approximations. Here the authors call attention to another striking aspect, a strong correlation with the line of rectilinear diameters defined by the average of the subcritical vapor and liquid densities. This correlation is obeyed well by empirical data for many substances and computer simulations for a Lennard-jones potential; the ratios of the intercepts and slopes for the Zeno and rectilinear diameter liens are remarkably close to those predicted by the van der Waals equation, 8/9 and 16/9, respectively. Properties of the slightly imperfect fluid far above the critical point thus implicitly determine the diameter of the vapor-liquid coexistence curve below the critical point.

  8. Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.

    PubMed

    Rai, Neeraj; Siepmann, J Ilja

    2013-01-10

    The explicit-hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to various substituted benzenes through the parametrization of the exocyclic groups -F, -Cl, -Br, -C≡N, and -OH and to polycyclic aromatic hydrocarbons through the parametrization of the aromatic linker carbon atom for multiple rings. The linker carbon together with the TraPPE-EH parameters for aromatic heterocycles constitutes a force field for fused-ring heterocycles. Configurational-bias Monte Carlo simulations in the Gibbs ensemble were carried out to compute vapor-liquid coexistence curves for fluorobenzene; chlorobenzene; bromobenzene; di-, tri-, and hexachlorobenzene isomers; 2-chlorofuran; 2-chlorothiophene; benzonitrile; phenol; dihydroxybenzene isomers; 1,4-benzoquinone; naphthalene; naphthalene-2-carbonitrile; naphthalen-2-ol; quinoline; benzo[b]thiophene; benzo[c]thiophene; benzoxazole; benzisoxazole; benzimidazole; benzothiazole; indole; isoindole; indazole; purine; anthracene; and phenanthrene. The agreement with the limited experimental data is very satisfactory, with saturated liquid densities and vapor pressures reproduced to within 1.5% and 15%, respectively. The mean unsigned percentage errors in the normal boiling points, critical temperatures, and critical densities are 0.9%, 1.2%, and 1.4%, respectively. Additional simulations were carried out for binary systems of benzene/benzonitrile, benzene/phenol, and naphthalene/methanol to illustrate the transferability of the developed potentials to binary systems containing compounds of different polarity and hydrogen-bonding ability. A detailed analysis of the liquid-phase structures is provided for selected neat systems and binary mixtures. PMID:23205778

  9. The generation of HCl in the system CaCl2-H2O: Vapor-liquid relations from 380-500°C

    USGS Publications Warehouse

    Bischoff, James L.; Rosenbauer, Robert J.; Fournier, Robert O.

    1996-01-01

    We determined vapor-liquid relations (P-T-x) and derived critical parameters for the system CaCl2-H2O from 380-500??C. Results show that the two-phase region of this system is extremely large and occupies a significant portion of the P-T space to which circulation of fluids in the Earth's crust is constrained. Results also show the system generates significant amounts of HCl (as much as 0.1 mol/kg) in the vapor phase buffered by the liquid at surprisingly high pressures (???230 bars at 380??C, <580 bars at 500??C), presumably by hydrolysis of CaCl2: CaCl2 + 2H2O = Ca(OH)2 + 2HCl. We interpret the abundance of HCl in the vapor as due to its preference for the vapor phase, and by the preference of Ca(OH)2 for either the liquid phase or solid. The recent recognition of the abundance of CaCl2 in deep brines of the Earth's crust and their hydrothermal mobilization makes the hydrolysis of CaCl2 geologically important. The boiling of Ca-rich brines produces abundant HCl buffered by the presence of the liquid at moderate pressures. The resultant Ca(OH)2 generated by this process reacts with silicates to form a variety of alteration products, such as epidote, whereas the vapor produces acid-alteration of rocks through which it ascends.

  10. Vapor-liquid equilibria and excess enthalpies for octane + N-methylacetamide, cyclooctane + N-methylacetamide, and octane + acetic acid anhydride at 125 C

    SciTech Connect

    Haan, A.B. de; Heine, A.; Fischer, K.; Gmehling, J.

    1995-11-01

    Isothermal P-x data and excess enthalpies have been measured at approximately 125 C for the binary mixtures of octane + N-methylacetamide, cyclooctane + N-methylacetamide, and octane + acetic anhydride. For each binary system linear temperature dependent interaction parameters were fitted to experimental data using the NRTL model. Activity coefficients at infinite dilution were derived from the P-x data at low concentrations using a flexible Legendre polynomial.

  11. (Vapor + Liquid) Equilibrium (VLE) for Binary Lead-Antimony System in Vacuum Distillation: New Data and Modeling Using Nonrandom Two-Liquid (NRTL) Model

    NASA Astrophysics Data System (ADS)

    Xu, Junjie; Kong, Lingxin; Xu, Baoqiang; Yang, Bin; You, Yanjun; Xu, Shuai; Zhou, Yuezhen; Li, Yifu; Liu, Dachun

    2016-09-01

    In this work, new experimental vapor-liquid equilibrium (VLE) data of lead-antimony alloy (Pb-Sb alloy) in vacuum distillation are reported. The activity coefficients of components of Pb-Sb alloy were calculated by using the NRTL model. The calculated average relative deviations were ±0.1425 and ±0.2433 pct, and the average standard deviations were ±0.0009 and ±0.0007, respectively, for Pb and Sb. The VLE phase diagrams, such as the temperature composition ( T- x) and pressure composition ( P-x) diagrams of Pb-Sb alloy in vacuum distillation were predicted based on the NRTL model and VLE theory. The predicted results are consistent with the new experimental data indicating that VLE phase diagrams obtained by this method are reliable. The VLE phase diagrams of alloys will provide an effective and intuitive way for the technical design and realization of recycling and separation processes. The VLE data may be used in separation processes design, and the thermodynamic properties as the key parameters in specific applications.

  12. Vapor-liquid equilibrium of the Mg(NO/sub 3/)/sub 2/-HNO/sub 3/-H/sub 2/O system

    SciTech Connect

    Thompson, B.E.; Derby, J.J.; Stalzer, E.H.

    1983-06-01

    The vapor-liquid equilibrium of the Mg(NO/sub 3/)/sub 2/-HNO/sub 3/-H/sub 2/O system in concentrations of 0 to 70 wt % Mg(NO/sub 3/)/sub 2/ and 0 to 75 wt % HNO/sub 3/ at atmospheric pressure was correlated by two approaches. One was based on a dissociation equilibrium expression in which the activities of the reacting species (HNO/sub 3/, NO/sub 3//sup -/, and H/sup +/) were approximated with mole fractions. The activity coefficients of the undissociated HNO/sub 3/ and H/sub 2/O were correlated as functions of the concentrations of magnesium nitrate and nitric acid by second-order polynomials. The average absolute difference between predicted and experimental values was 8% for the mole fraction of acid in the vapor and 8/sup 0/K for the bubble-point temperature. The second approach was to correlate the mean ionic rational activity coefficient of water with a form of the excess Gibbs energy composed of two terms. One term, a function of the ionic strength, accounts for the coulombic (ionic) interactions; the other term accounts for the non-coulombic (molecular) interactions. The average absolute difference between predicted and experimental values was 9% for the mole fraction of acid in the vapor, and 10/sup 0/K for the bubble-point temperature.

  13. Vapor-liquid-solid epitaxial growth of Si1-xGex alloy nanowires. Composition dependence on precursor reactivity and morphology control for vertical forests

    DOE PAGESBeta

    Choi, S. G.; Manandhar, P.; Picraux, S. T.

    2015-07-07

    The growth of high-density group IV alloy nanowire forests is critical for exploiting their unique functionalities in many applications. Here, the compositional dependence on precursor reactivity and optimized conditions for vertical growth are studied for Si1- x Ge x alloy nanowires grown by the vapor-liquid-solid method. The nanowire composition versus gas partial-pressure ratio for germane-silane and germane-disilane precursor combinations is obtained at 350°C over a wide composition range (0.05 ≤ x ≤ 0.98) and a generalized model to predict composition for alloy nanowires is developed based on the relative precursor partial pressures and reactivity ratio. In combination with germane, silanemore » provides more precise compositional control at high Ge concentrations (x > 0.7), whereas disilane greatly increases the Si concentration for a given gas ratio and enables more precise alloy compositional control at small Ge concentrations (x < 0.3). Vertically oriented, non-kinking nanowire forest growth on Si (111) substrates is then discussed for silane/germane over a wide range of compositions, with temperature and precursor partial pressure optimized by monitoring the nanowire growth front using in-situ optical reflectance. For high Ge compositions (x ≈ 0.9), a “two-step” growth approach with nucleation at higher temperatures results in nanowires with high-density and uniform vertical orientation. Furthermore, increasing Si content (x ≈ 0.8), the optimal growth window is shifted to higher temperatures, which minimizes nanowire kinking morphologies. For Si-rich Si1- x Ge x alloys (x ≈ 0.25), vertical nanowire growth is enhanced by single-step, higher-temperature growth at reduced pressures.« less

  14. Extended MHD Stabiliy Calculations of Spheromak Equilibria

    NASA Astrophysics Data System (ADS)

    Howell, E. C.; Sovinec, C. R.

    2013-10-01

    Linear extended MHD calculations of spheromak equilibria in a cylindrical flux conserver are performed using the NIMROD code (Sovinec et al., JCP 195, 2004). A series of Grad-Sharfranov equilibria are generated with β ranging from 0 . 4 % to 4 . 2 % , corresponding to peak electron temperatures ranging 50 to 300 eV. These equilibria use a λ profile representative of SSPX shot 14590, which measured a peak electron temperature of 325 eV (McLean et al., POP 13, 2006). Resistive MHD calculations find that the β = 0 . 4 % case is unstable to resonant resistive interchange modes with γτA <= 2 . 3 % . These modes transition to ideal interchange as the equilibrium pressure is increased. Growth rates as large as γτA = 20 % are calculated for the 4 . 2 % β case. Calculations including ion-gyroviscosity show a minimal reduction of growth rate. Effects from including the Hall and Electron pressure terms in Ohm's Law and the cross-field diamagnetic heat flux are investigated. Results of related nonlinear simulations are also presented. Work Supported by US DOE.

  15. Engineering scale development of the Vapor-Liquid-Solid (VLS) process for the production of silicon carbide fibrils

    SciTech Connect

    Hollar, W.E. Jr.; Mills, W.H.

    1993-09-01

    Vapor-liquid-solid (VLS)SiC fibrils are used as reinforcement in ceramic matrix composites (CMC). A program has been completed for determining process scaleup parameters and to produce material for evaluation in a CMC. The scaleup is necessary to lower production cost and increase material availability. Scaleup parameters were evaluated in a reactor with a vertical dimension twice that of the LANL reactor. Results indicate that the scaleup will be possible. Feasibility of recycling process gas was demonstrated and the impact of postprocessing on yields determined.

  16. Effect of cooling time on the vapor liquid solid based growth of gold-catalyzed bismuth nanorods

    NASA Astrophysics Data System (ADS)

    Acharya, Susant Kumar; Rai, Alok Kumar; Kim, Gil-Sung; Hyung, Jung-Hwan; Ahn, Byung-Guk; Lee, Sang-Kwon

    2012-01-01

    Deposition of single crystalline bismuth nanorods (Bi NRs) using a thermal evaporation method through vapor-liquid-solid (VLS) mechanism is reported here and the effect of sample cooling time on the growth of Bi NRs is investigated. Deposited Bi NRs have diameters varying from 100 to 400 nm and lengths extending to ∼3 μm in the (012) growth direction. Morphological observation indicated that the length and density of Bi NRs are strongly coupled with prolonged cooling time. A growth mechanism is suggested and discussed to describe the growth of single crystalline Bi NRs based on the morphological observations as a function of cooling temperature and time.

  17. Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide.

    PubMed

    Shah, Mansi S; Tsapatsis, Michael; Siepmann, J Ilja

    2015-06-11

    The transferable potentials for phase equilibria force field is extended to hydrogen sulfide. The pure-component and binary vapor-liquid equilibria with methane and carbon dioxide and the liquid-phase relative permittivity are used for the parametrization of the Lennard-Jones (LJ) and Coulomb interactions, and models with three and four interaction sites are considered. For the three-site models, partial point charges are placed on the sites representing the three atoms, while the negative partial charge is moved to an off-atom site for the four-site models. The effect of molecular shape is probed using either only a single LJ interaction site on the sulfur atom or adding sites also on the hydrogen atoms. This procedure results in four distinct models, but only those with three LJ sites can accurately reproduce all properties considered for the parametrization. These two are further assessed for predictions of the liquid-phase structure, the lattice parameters and relative permittivity for the face-centered-cubic solid, and the triple point. An effective balance between LJ interactions and the dipolar and quadrupolar terms of the first-order electrostatic interactions is struck in order to obtain a four-site model that describes the condensed-phase properties and the phase equilibria with high accuracy. PMID:25981731

  18. Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide.

    PubMed

    Shah, Mansi S; Tsapatsis, Michael; Siepmann, J Ilja

    2015-06-11

    The transferable potentials for phase equilibria force field is extended to hydrogen sulfide. The pure-component and binary vapor-liquid equilibria with methane and carbon dioxide and the liquid-phase relative permittivity are used for the parametrization of the Lennard-Jones (LJ) and Coulomb interactions, and models with three and four interaction sites are considered. For the three-site models, partial point charges are placed on the sites representing the three atoms, while the negative partial charge is moved to an off-atom site for the four-site models. The effect of molecular shape is probed using either only a single LJ interaction site on the sulfur atom or adding sites also on the hydrogen atoms. This procedure results in four distinct models, but only those with three LJ sites can accurately reproduce all properties considered for the parametrization. These two are further assessed for predictions of the liquid-phase structure, the lattice parameters and relative permittivity for the face-centered-cubic solid, and the triple point. An effective balance between LJ interactions and the dipolar and quadrupolar terms of the first-order electrostatic interactions is struck in order to obtain a four-site model that describes the condensed-phase properties and the phase equilibria with high accuracy.

  19. Inverse moments equilibria for helical anisotropic systems

    NASA Astrophysics Data System (ADS)

    Cooper, W. A.; Hirshman, S. P.; Depassier, M. C.

    1987-11-01

    An energy functional is devised for magnetic confinement schemes that have anisotropic plasma pressure. The minimization of this energy functional is demonstrated to reproduce components of the magnetohydrodynamic (MHD) force balance relation in systems with helical symmetry. An iterative steepest descent procedure is applied to the Fourier moments of the inverse magnetic flux coordinates to minimize the total energy and thus generate anisotropic pressure MHD equilibria. Applications to straight ELMO Snaky Torus (NTIS Document No. DE-84002406) configurations that have a magnetic well on the outermost flux surfaces have been obtained.

  20. Collection of VLE data for acid gas---alkanolamine systems using fourier transform infrared spectroscopy. [Vapor-liquid equilibrium

    SciTech Connect

    Bullin, J.A.; Frazier, R.E.

    1992-01-01

    The industrial standard process for the purification of natural gas is to remove acid gases, mainly hydrogen sulfide and carbon dioxide, by the absorption and reaction of these gases with alkanolamines. Inadequate data for vapor--liquid equilibrium (VLE) hinder the industry from converting operations to more energy efficient amine mixtures and conserving energy. Some energy reductions have been realized in the past decade by applying such amine systems as hindered'' amines, methyldiethanolamine (MDEA), and MDEA based amine mixtures. However, the lack of reliable and accurate fundamental VLE data impedes the commercial application of these more efficient alkanolamine systems. The first project objective is to improve the accuracy of vapor--liquid equilibrium measurements at low hydrogen sulfide concentrations. The second project objective is to measure the VLE for amine mixtures. By improving the accuracy of the VLE measurements on MDEA and mixtures with other amines, energy saving can be quickly and confidently implemented in the many existing absorption units already in use. If about 25% of the existing 95.3 billion SCFD gas purification capacity is converted to these new amine systems, the energy savings are estimated to be about 3 [times] 10[sup 14] BTU/yr.

  1. Thermodynamics of mantle minerals - II. Phase equilibria

    NASA Astrophysics Data System (ADS)

    Stixrude, Lars; Lithgow-Bertelloni, Carolina

    2011-03-01

    We complete the development and description of a thermodynamic method for the computation of phase equilibria and physical properties of multiphase mantle assemblages. Our previous paper focused on the computation of physical properties. In this paper, our focus shifts to the phase equilibria. We further develop our theory to specify the ideal and excess contributions to solution properties and derive properties of multiphase assemblages. We discuss our global inversion strategy for determining the values of the free parameters in our theory and compare inverted parameter values with expectations based on scaling arguments. Comparisons between our method and experimental phase equilibria data encompass the pressure-temperature regime of Earth's mantle. Finally, we present applications of our method that illustrate how it may be used to explore the origins of mantle structure and mantle dynamics. Continuing rapid advances in experimental and theoretical petrology and mineral physics have motivated an expansion of the scope of our model via the addition of several new phases, and of the soda component: an appendix lists all parameters in our model and references to the experimental and theoretical studies that constrain them. Our algorithm for global minimization of the Gibbs free energy is embodied in a code called HeFESTo, and is detailed in a second appendix.

  2. Vapor pressure and boiling point elevation of slash pine black liquors: Predictive models with statistical approach

    SciTech Connect

    Zaman, A.A.; McNally, T.W.; Fricke, A.L.

    1998-01-01

    Vapor-liquid equilibria and boiling point elevation of slash pine kraft black liquors over a wide range of solid concentrations (up to 85% solids) has been studied. The liquors are from a statistically designed pulping experiment for pulping slash pine in a pilot scale digester with four cooking variables of effective alkali, sulfidity, cooking time, and cooking temperature. It was found that boiling point elevation of black liquors is pressure dependent, and this dependency is more significant at higher solids concentrations. The boiling point elevation data at different solids contents (at a fixed pressure) were correlated to the dissolved solids (S/(1 {minus} S)) in black liquor. Due to the solubility limit of some of the salts in black liquor, a change in the slope of the boiling point elevation as a function of the dissolved solids was observed at a concentration of around 65% solids. An empirical method was developed to describe the boiling point elevation of each liquor as a function of pressure and solids mass fraction. The boiling point elevation of slash pine black liquors was correlated quantitatively to the pulping variables, using different statistical procedures. These predictive models can be applied to determine the boiling point rise (and boiling point) of slash pine black liquors at processing conditions from the knowledge of pulping variables. The results are presented, and their utility is discussed.

  3. Bubble-point pressures and liquid densities of binary R-125 + R-143a System

    NASA Astrophysics Data System (ADS)

    Widiatmo, J. V.; Sato, H.; Watanabe, K.

    1995-05-01

    Bubble-point pressures and saturated-liquid densities of the binary R-135 (pentafuoroethane) + R- 143a ( 1, 1, 1-trifluoroethane) system have been measured for several compositions at temperatures from 280 to 330 K by means of a magnetic densimeter coupled with a variable-volume cell mounted with a metallic bellows. The experimental uncertainties of the temperature, pressure. and density measurements and the composition determination were estimated to be within ±15 mK, ±13 k Pa, ±0.2%, and ±0.1 wt%, respectively. The purities of the samples used throughout the measurements are 99.98 wt% for R-125 and 99.0 mol % for R- 143a. Based on the present data, the thermodynamic behavior of the vapor-liquid equilibria of this binary refrigerant mixture has been evaluated by using the Peng-Robinson equation for the bubble-point pressures, and the modified Hankinson-Brobst-Thomson equation for the saturated-liquid densities. This was done to identify the optimized binary interaction parameters.

  4. Structural and electronic properties of InN nanowire network grown by vapor-liquid-solid method

    SciTech Connect

    Barick, B. K. E-mail: subho-dh@yahoo.co.in; Dhar, S. E-mail: subho-dh@yahoo.co.in; Rodríguez-Fernández, Carlos; Cantarero, Andres

    2015-05-15

    Growth of InN nanowires have been carried out on quartz substrates at different temperatures by vapor-liquid-solid (VLS) technique using different thicknesses of Au catalyst layer. It has been found that a narrow window of Au layer thickness and growth temperature leads to multi-nucleation, in which each site acts as the origin of several nanowires. In this multi-nucleation regime, several tens of micrometer long wires with diameter as small as 20 nm are found to grow along [112{sup -}0] direction (a-plane) to form a dense network. Structural and electronic properties of these wires are studied. As grown nanowires show degenerate n-type behavior. Furthermore, x-ray photoemission study reveals an accumulation of electrons on the surface of these nanowires. Interestingly, the wire network shows persistence of photoconductivity for several hours after switching off the photoexcitation.

  5. Vapor-liquid-solid growth of GaN nanowires by reactive sputtering of GaAs

    NASA Astrophysics Data System (ADS)

    Mohanta, P.; Chaturvedi, P.; Major, S. S.; Srinivasa, R. S.

    2013-02-01

    Uniformly distributed nanosized Au-Ga alloy particles were formed on ultrathin Au coated quartz substrate by sputtering of GaAs with argon at 700 °C. Subsequent deposition of GaN by reactive sputtering of GaAs in 100 % nitrogen results in the growth of GaN nanowires. X-ray diffraction analysis confirmed the formation of hexagonal GaN. Field emission gun scanning electron microscopy studies show that the nanowires are of average length 400±50 nm and average diameter 40±5 nm. The presence of spherical Au-Ga nanoparticles of diameter ˜ 50 nm at the top of the nanowires suggests that the growth takes place by vapor-liquid-solid mechanism.

  6. Toroidal equilibria in spherical coordinates

    SciTech Connect

    Tsui, K. H.

    2008-11-15

    The standard Grad-Shafranov equation for axisymmetric toroidal plasma equilibrium is customary expressed in cylindrical coordinates with toroidal contours, and through which benchmark equilibria are solved. An alternative approach to cast the Grad-Shafranov equation in spherical coordinates is presented. This equation, in spherical coordinates, is examined for toroidal solutions to describe low {beta} Solovev and high {beta} plasma equilibria in terms of elementary functions.

  7. Calculation of complex equilibria involving vaporization into vacuum

    NASA Technical Reports Server (NTRS)

    Paule, R. C.

    1974-01-01

    A simplified, direct approach is presented to the description of complex equilibria involving vaporization into vacuum. Emphasis is on the basic problem-solving process and on modification of existing techniques. Sequential solutions are presented to problems involving purification of a melt by vaporization into vacuum. The effects of concentration of melt and oxygen partial pressures on vaporization rates are demonstrated.

  8. A method of computational magnetohydrodynamics defining stable Scyllac equilibria

    PubMed Central

    Betancourt, Octavio; Garabedian, Paul

    1977-01-01

    A computer code has been developed for the numerical calculation of sharp boundary equilibria of a toroidal plasma with diffuse pressure profile. This generalizes earlier work that was done separately on the sharp boundary and diffuse models, and it allows for large amplitude distortions of the plasma in three-dimensional space. By running the code, equilibria that are stable to the so-called m = 1, k = 0 mode have been found for Scyllac, which is a high beta toroidal confinement device of very large aspect ratio. PMID:16592383

  9. Ideal MHD beta-limits of poloidally asymmetric equilibria

    SciTech Connect

    Todd, A.M.M.; Miller, A.E.; Grimm, R.C.; Okabayashi, M.; Dalhed, H.E. Jr.

    1981-05-01

    The ideal MHD stability of poloidally asymmetric equilibria, which are typical of a tokamak reactor design with a single-null poloidal divertor is examined. As with symmetric equilibria, stability to non-axisymmetric modes improves with increasing triangularity and ellipticity, and with lower edge safety factor. Pressure profiles optimized with respect to ballooning stability are obtained for an asymmetric shape, resulting in ..beta../sub critical/ approx. = 5.7%. The corresponding value for an equivalent symmetric shape is ..beta../sub critical/ approx. = 6.5%.

  10. Ballooning mode second stability region for sequences of tokamak equilibria

    SciTech Connect

    Sugiyama, L.; Mark, J. W-K.

    1980-01-01

    A numerical study of several sequences of tokamak equilibria derived from two flux conserving sequences confirms the tendency of high n ideal MHD ballooning modes to stabilize for values of the plasma beta greater than a second critical beta, for sufficiently favorable equilibria. The major stabilizing effect of increasing the inverse rotational transform profile q(Psi) for equilibria with the same flux surface geometry is shown. The unstable region shifts toward larger shear d ln q/d ln ..gamma.. and the width of the region measured in terms of the poloidal beta or a pressure gradient parameter, for fixed shear, decreases. The smaller aspect ratio sequences are more sensitive to changes in q and have less stringent limits on the attainable value of the plasma beta in the high beta stable region. Finally, the disconnected mode approximation is shown to provide a reasonable description of the second high beta stability boundary.

  11. A new equation of state of a flexible-chain polyelectrolyte solution: Phase equilibria and osmotic pressure in the salt-free case

    NASA Astrophysics Data System (ADS)

    Budkov, Yu. A.; Kolesnikov, A. L.; Georgi, N.; Nogovitsyn, E. A.; Kiselev, M. G.

    2015-05-01

    We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and predict a liquid-liquid phase separation induced by a strong correlation attraction. As a reference system, we choose a set of two subsystems—charged macromolecules immersed in a structureless oppositely charged background created by counterions (polymer one component plasma) and counterions immersed in oppositely charged background created by polymer chains (hard-core one component plasma). We calculate the excess free energy of polymer one component plasma in the framework of modified random phase approximation, whereas a contribution of charge densities' fluctuations of neutralizing backgrounds we evaluate at the level of Gaussian approximation. We show that our theory is in a very good agreement with the results of Monte Carlo and MD simulations for critical parameters of liquid-liquid phase separation and osmotic pressure in a wide range of monomer concentration above the critical point, respectively.

  12. Here's butane hydrates equilibria

    SciTech Connect

    Peettman, F.H.

    1984-06-01

    In 1961 McLeod and Campbell studied hydrates formation for binary mixtures of methane with ethane through butane at pressures up to 10,000 psia. Their data showed that butane lowered the pressure of hydrate formation for methane up to pressures ranging from 1,500 to 2,000 psia. At pressures above this range methane-n-butane mixtures generally followed the curve for pure methane or were slightly above it. McLeod and Campbell conclude that the crystal lattice is deformed at higher pressures (above 6,000 psia) and that hydrate composition on a water-free basis is the same as the gas.

  13. A theoretical study of water equilibria: the cluster distribution versus temperature and pressure for (H2O)n, n = 1-60, and ice.

    PubMed

    Lenz, Annika; Ojamäe, Lars

    2009-10-01

    The size distribution of water clusters at equilibrium is studied using quantum-chemical calculations in combination with statistical thermodynamics. The necessary energetic data is obtained by quantum-chemical B3LYP computations and through extrapolations from the B3LYP results for the larger clusters. Clusters with up to 60 molecules are included in the equilibrium computations. Populations of different cluster sizes are calculated using both an ideal gas model with noninteracting clusters and a model where a correction for the interaction energy is included analogous to the van der Waals law. In standard vapor the majority of the water molecules are monomers. For the ideal gas model at 1 atm large clusters [56-mer (0-120 K) and 28-mer (100-260 K)] dominate at low temperatures and separate to smaller clusters [21-22-mer (170-280 K) and 4-6-mer (270-320 K) and to monomers (300-350 K)] when the temperature is increased. At lower pressure the transition from clusters to monomers lies at lower temperatures and fewer cluster sizes are formed. The computed size distribution exhibits enhanced peaks for the clusters consisting of 21 and 28 water molecules; these sizes are for protonated water clusters often referred to as magic numbers. If cluster-cluster interactions are included in the model the transition from clusters to monomers is sharper (i.e., occurs over a smaller temperature interval) than when the ideal-gas model is used. Clusters with 20-22 molecules dominate in the liquid region. When a large icelike cluster is included it will dominate for temperatures up to 325 K for the noninteracting clusters model. Thermodynamic properties (C(p), DeltaH) were calculated with in general good agreement with experimental values for the solid and gas phase. A formula for the number of H-bond topologies in a given cluster structure is derived. For the 20-mer it is shown that the number of topologies contributes to making the population of dodecahedron-shaped cluster larger

  14. Chemical mass transfer in magmatic processes IV. A revised and internally consistent thermodynamic model for the interpolation and extrapolation of liquid-solid equilibria in magmatic systems at elevated temperatures and pressures

    NASA Astrophysics Data System (ADS)

    Ghiorso, Mark S.; Sack, Richard O.

    1995-03-01

    A revised regular solution-type thermodynamic model for twelve-component silicate liquids in the system SiO2 TiO2 Al2O3 Fe2O3 Cr2O3 FeO MgO CaO Na2O K2O P2O5 H2O is calibrated. The model is referenced to previously published standard state thermodynamic properties and is derived from a set of internally consistent thermodynamic models for solid solutions of the igneous rock forming minerals, including: (Mg, Fe2+, Ca)-olivines, (Na, Mg, Fe2+, Ca)M2 (Mg, Fe2+, Ti, Fe3+, Al)M1 (Fe3+, Al, Si)2 TETO6- pyroxenes, (Na,Ca,K)-feldspars, (Mg, Fe2+) (Fe3+, Al, Cr)2O4-(Mg, Fe2+)2 TiO4 spinels and (Fe2+, Mg, Mn2+)TiO3-Fe2O3 rhombohedral oxides. The calibration utilizes over 2,500 experimentally determined compositions of silicate liquids coexisting at known temperatures, pressures and oxygen fugacities with apatite ±feldspar ±leucite ±olivine ±pyroxene ±quartz ±rhombohedral oxides ±spinel ±whitlockite ±water. The model is applicable to natural magmatic compositions (both hydrous and anhydrous), ranging from potash ankaratrites to rhyolites, over the temperature ( T) range 900° 1700° C and pressures ( P) up to 4 GPa. The model is implemented as a software package (MELTS) which may be used to simulate igneous processes such as (1) equilibrium or fractional crystallization, (2) isothermal, isenthalpic or isochoric assimilation, and (3) degassing of volatiles. Phase equilibria are predicted using the MELTS package by specifying bulk composition of the system and either (1) T and P, (2) enthalpy (H) and P, (3) entropy (S) and P, or (4) T and volume (V). Phase relations in systems open to oxygen are determined by directly specifying the f o2 or the T-P-f o2 (or equivalently H- P-f o2, S- P-f o2, T-V- f o2) evolution path. Calculations are performed by constrained minimization of the appropriate thermodynamic potential. Compositions and proportions of solids and liquids in the equilibrium assemblage are computed.

  15. Method and apparatus for cutting, abrading, and drilling with sublimable particles and vaporous liquids

    DOEpatents

    Bingham, D.N.; Swainston, R.C.; Palmer, G.L.

    1998-03-31

    A gas delivery system provides a first gas which is in a liquid state under extreme pressure and in a gaseous state under intermediate pressure. A particle delivery system provides a slurry comprising the first gas in a liquid state and a second gas in a solid state. The second gas is selected so that it will solidify at a temperature at or above the temperature of the first gas in a liquid state. A nozzle assembly connected to the gas delivery system and to the particle delivery system produces a stream having a high velocity central jet comprising the slurry, a liquid sheath surrounding the central jet comprising the first gas in a liquid state and an outer jacket surrounding the liquid sheath comprising the first gas in a gas state. 19 figs.

  16. Method and apparatus for cutting, abrading, and drilling with sublimable particles and vaporous liquids

    DOEpatents

    Bingham, Dennis N.; Swainston, Richard C.; Palmer, Gary L.

    1998-01-01

    A gas delivery system provides a first gas which is in a liquid state under extreme pressure and in a gaseous state under intermediate pressure. A particle delivery system provides a slurry comprising the first gas in a liquid state and a second gas in a solid state. The second gas is selected so that it will solidify at a temperature at or above the temperature of the first gas in a liquid state. A nozzle assembly connected to the gas delivery system and to the particle delivery system produces a stream having a high velocity central jet comprising the slurry, a liquid sheath surrounding the central jet comprising the first gas in a liquid state and an outer jacket surrounding the liquid sheath comprising the first gas in a gas state.

  17. Vapor-liquid surface tension of strong short-range Yukawa fluid.

    PubMed

    Odriozola, G; Bárcenas, M; Orea, P

    2011-04-21

    The thermodynamic properties of strong short-range attractive Yukawa fluids, κ = 10, 9, 8, and 7, are determined by combining the slab technique with the standard and the replica exchange Monte Carlo (REMC) methods. A good agreement was found among the coexistence curves of these systems calculated by REMC and those previously reported in the literature. However, REMC allows exploring the coexistence at lower temperatures, where dynamics turns glassy. To obtain the surface tension we employed, for both methods, a procedure that yields the pressure tensor components for discontinuous potentials. The surface tension results obtained by the standard MC and REMC techniques are in good agreement.

  18. Essential role of catalysts (Mn, Au, and Sn) in the vapor liquid solid growth kinematics of ZnS nanowires

    SciTech Connect

    Rehman, S.; Shehzad, M. A.; Hafeez, M.; Bhatti, A. S.

    2014-01-14

    In this paper, we demonstrate that surface energy of the catalyst is a vital parameter for the growth rate, self doping of the self assembled nanowires synthesized by employing vapor liquid solid growth technique. The synthesis of ZnS nanowires was done by selectively using three different catalysts (Mn, Au, and Sn), where Au, is the most common catalyst, was used as a reference. The distinctive difference in the growth rate was due to the surface energy of the metal alloy droplet and the interface energies, as explained theoretically using thermodynamic approach. We have found that the activation energy of diffusion of (Zn, S) species in the catalyst droplet was low in Sn (0.41 eV for Zn and 0.13 eV for S) and high in Mn (1.79 eV for Zn and 0.61 eV for S) compared to Au (0.62 eV for Zn and 0.21 eV for S) catalyzed ZnS nanostructures. The thermodynamic calculations predicted the growth rates of Sn (7.5 nm/s) catalyzed nanowires was faster than Au (5.1 nm/s) and Mn (4.6 nm/s) catalyzed ZnS nanostructures, which were in agreement with the experimental results. Finally, the location of the catalyst as dopant in the grown nanostructure was predicted and compared with experimental observations.

  19. Raman and photoluminescence properties of highly Cu doped ZnO nanowires fabricated by vapor-liquid-solid process.

    PubMed

    Zhu, Huichao; Iqbal, Javed; Xu, Hongjun; Yu, Dapeng

    2008-09-28

    Highly Cu doped ZnO nanowires have been fabricated by vapor-liquid-solid (VLS) process. The average concentration of Cu in the ZnO nanowires is estimated to be 6 at. %. The ultrafine synthesized nanowires have diameters nearly 80 nm, while their average length lies in the range of 40 to 90 mum. Raman spectroscopy shows that the Cu doped ZnO nanowires have a typical wurtzite structure. High resolution transmission electron microscopy (HRTEM) investigations of individual nanowires demonstrate that the nanowires have single crystalline structure in which the growth direction is oriented along the c axis. Room temperature photoluminescence spectrum of as prepared nanowires shows two emissions in UV and visible regions that can be ascribed to the near band edge (NBE) transition and defects respectively, while the spectrum of the annealed nanowires exhibits a red shift in UV and a suppression in visible bands. Furthermore, the low temperature (10 K) PL spectrum illustrates a novel dominant blue emission relating to the different valence states of Cu atoms in ZnO, which is explained on the basis of Dingle model.

  20. Nanophase diagram of binary eutectic Au-Ge nanoalloys for vapor-liquid-solid semiconductor nanowires growth.

    PubMed

    Lu, Haiming; Meng, Xiangkang

    2015-06-08

    Although the vapor-liquid-solid growth of semiconductor nanowire is a non-equilibrium process, the equilibrium phase diagram of binary alloy provides important guidance on the growth conditions, such as the temperature and the equilibrium composition of the alloy. Given the small dimensions of the alloy seeds and the nanowires, the known phase diagram of bulk binary alloy cannot be expected to accurately predict the behavior of the nanowire growth. Here, we developed a unified model to describe the size- and dimensionality-dependent equilibrium phase diagram of Au-Ge binary eutectic nanoalloys based on the size-dependent cohesive energy model. It is found that the liquidus curves reduce and shift leftward with decreasing size and dimensionality. Moreover, the effects of size and dimensionality on the eutectic composition are small and negligible when both components in binary eutectic alloys have the same dimensionality. However, when two components have different dimensionality (e.g. Au nanoparticle-Ge nanowire usually used in the semiconductor nanowires growth), the eutectic composition reduces with decreasing size.

  1. Epitaxy-enabled vapor-liquid-solid growth of tin-doped indium oxide nanowires with controlled orientations.

    PubMed

    Shen, Youde; Turner, Stuart; Yang, Ping; Van Tendeloo, Gustaaf; Lebedev, Oleg I; Wu, Tom

    2014-08-13

    Controlling the morphology of nanowires in bottom-up synthesis and assembling them on planar substrates is of tremendous importance for device applications in electronics, photonics, sensing and energy conversion. To date, however, there remain challenges in reliably achieving these goals of orientation-controlled nanowire synthesis and assembly. Here we report that growth of planar, vertical and randomly oriented tin-doped indium oxide (ITO) nanowires can be realized on yttria-stabilized zirconia (YSZ) substrates via the epitaxy-assisted vapor-liquid-solid (VLS) mechanism, by simply regulating the growth conditions, in particular the growth temperature. This robust control on nanowire orientation is facilitated by the small lattice mismatch of 1.6% between ITO and YSZ. Further control of the orientation, symmetry and shape of the nanowires can be achieved by using YSZ substrates with (110) and (111), in addition to (100) surfaces. Based on these insights, we succeed in growing regular arrays of planar ITO nanowires from patterned catalyst nanoparticles. Overall, our discovery of unprecedented orientation control in ITO nanowires advances the general VLS synthesis, providing a robust epitaxy-based approach toward rational synthesis of nanowires. PMID:24971997

  2. Equilibria in Quantitative Reachability Games

    NASA Astrophysics Data System (ADS)

    Brihaye, Thomas; Bruyère, Véronique; de Pril, Julie

    In this paper, we study turn-based quantitative multiplayer non zero-sum games played on finite graphs with reachability objectives. In this framework each player aims at reaching his own goal as soon as possible. We prove existence of finite-memory Nash (resp. secure) equilibria in multiplayer (resp. two-player) games.

  3. Determination of vapor-liquid equilibrium data and decontamination factors needed for the development of evaporator technology for use in volume reduction of radioactive waste streams

    SciTech Connect

    Betts, S.E.

    1993-10-01

    A program is currently in progress at Argonne National Laboratory to evaluate and develop evaporator technology for concentrating radioactive waste streams. By concentrating radioactive waste streams, disposal costs can be significantly reduced. To effectively reduce the volume of waste, the evaporator must achieve high decontamination factors so that the distillate is sufficiently free of radioactive material. One technology that shows a great deal of potential for this application is being developed by LICON, Inc. In this program, Argonne plans to apply LICON`s evaporator designs to the processing of radioactive solutions. Concepts that need to be incorporated into the design of the evaporator include, criticality safety, remote operation and maintenance, and materials of construction. To design an effective process for concentrating waste streams, both solubility and vapor-liquid equilibrium data are needed. The key issue, however, is the high decontamination factors that have been demonstrated by this equipment. Two major contributions were made to this project. First, a literature survey was completed to obtain available solubility and vapor-liquid equilibrium data. Some vapor-liquid data necessary for the project but not available in the literature was obtained experimentally. Second, the decontamination factor for the evaporator was determined using neutron activation analysis (NAA).

  4. Experimental determination of phase equilibria of a basalt from Piton de la Fournaise (La Réunion island): 1 atm data and high pressure results in presence of volatiles.

    NASA Astrophysics Data System (ADS)

    Brugier, Yann-Aurélien; Pichavant, Michel; di Muro, Andréa

    2015-04-01

    To understand the petrogenetic relations between the 4 groups of lavas erupted at Piton de la Fournaise (PdF), constrain the structure of the feeding system and the magma storage conditions, experimental phase equilibria have been determined, both at 1 atm and high pressures (HP), on a lava representative of Steady State Basalts (SSB). The lava (SiO2=49.2 wt%, MgO=7.8 wt%, CaO/Al2O3= 0.81) was fused at 1400°C, 1 atm in air. The resulting glass was crushed and the powder directly used as starting material. The 1atm experiments were performed with the wire-loop method in a vertical CO-CO2 gas mixing furnace. To minimize Fe-loss from the charge, experiments were repeated under constant T-fO2 conditions to progressively saturate the suspension wire with Fe. Intermediate charges were dissolved in HF and the charge from the last cycle retained for detailed study. Analyses of experimental products are in progress. The HP experiments were carried out in an internally heated pressure vessel, at 50MPa and 400MPa, between 1100-1200°C and under fluid-present conditions. Glass (30-50 mg) plus 10% in mass of volatiles (H2O or H2O+CO2) were loaded in Au80Pd20 capsules. Distilled water and Ag2C2O4 (CO2 source) were weighted to give charges with xH2O initial (molar H2O / (H2O+CO2)) ranging from 1 to 0. Run durations lasted for 2-14h. Redox conditions were controlled by loading a given proportion of H2 gas in the vessel (3 bar H2 for 50MPa, 5 bar H2 for 400MPa). Experimental fH2 were determined by solid Pd-Co sensors, leading to fO2 conditions approaching NNO-1. All experiments were rapidly drop quenched and products analyzed by SEM, EMPA and µ-FTIR Spectroscopy. To overcome Fe-loss, both capsule Fe pre-saturation and charge Fe pre-enrichment were tested. The first method was shown to be time-consuming and fraught with difficulties while the second is still being developed. Consequently, the experimental data presented here were obtained with no attempt to circumvent Fe loss

  5. Generalized statistical model for multicomponent adsorption equilibria on zeolites

    SciTech Connect

    Rota, R.; Gamba, G.; Paludetto, R.; Carra, S.; Morbidelli, M. )

    1988-05-01

    The statistical thermodynamic approach to multicomponent adsorption equilibria on zeolites has been extended to nonideal systems, through the correction of cross coefficients characterizing the interaction between unlike molecules. Estimation of the model parameters requires experimental binary equilibrium data. Comparisons with the classical model based on adsorbed solution theory are reported for three nonideal ternary systems. The two approaches provide comparable results in the simulation of binary and ternary adsorption equilibrium data at constant temperature and pressure.

  6. Beltrami–Bernoulli equilibria in plasmas with degenerate electrons

    SciTech Connect

    Berezhiani, V. I.; Shatashvili, N. L.; Mahajan, S. M.

    2015-02-15

    A new class of Double Beltrami–Bernoulli equilibria, sustained by electron degeneracy pressure, is investigated. It is shown that due to electron degeneracy, a nontrivial Beltrami–Bernoulli equilibrium state is possible even for a zero temperature plasma. These states are, conceptually, studied to show the existence of new energy transformation pathways converting, for instance, the degeneracy energy into fluid kinetic energy. Such states may be of relevance to compact astrophysical objects like white dwarfs, neutron stars, etc.

  7. Thermodynamic modeling of non-ideal mineral-fluid equilibria in the system Si-Al-Fe-Mg-Ca-Na-K-H-O-Cl at elevated temperatures and pressures: Implications for hydrothermal mass transfer in granitic rocks

    NASA Astrophysics Data System (ADS)

    Dolejš, David; Wagner, Thomas

    2008-01-01

    alteration commencing with alkali-feldspar breakdown and leading to potassic, phyllic and argillic assemblages; this is associated with reduction and iron metasomatism as observed in nature and (3) interaction with a multicomponent fluid at 600 °C produces sodic-calcic metasomatism. Na, Ca and Fe are the most mobile elements whereas immobility of Al is limited by f/r ∼ 400. All simulations predict a volume decrease by 3.4-5.4%, i.e., porosity formation at f/r < 30. At higher fluid/rock ratios simulation (2) produces a substantial volume increase (59%) due to mineral precipitation, whereas simulation (3) predicts a volume decrease by 49% at the advanced albitization-desilication stage. Volume changes closely correlate with mass changes of SiO2 and are related to silica solubility in fluids. The combined effects of oxygen fugacity, fluid acidity and pH for breakdown of aqueous metal complexes and precipitation of ore minerals were evaluated by means of reduced activity products. Sharp increases in saturation indexes for oxidative breakdown occur at each alteration zone whereas reductive breakdown or involvement of other chloride complexes favor precipitation at high fluid/rock ratios only. Calculations of multicomponent aqueous-solid equilibria at high temperatures and pressures are able to accurately predict rock mineralogy and fluid chemistry and are applicable to diverse reactive flow processes in the Earth's crust.

  8. Two-population replicator dynamics and number of Nash equilibria in matrix games

    NASA Astrophysics Data System (ADS)

    Galla, T.

    2007-04-01

    We study the connection between the evolutionary replicator dynamics and the number of Nash equilibria in large random bi-matrix games. Using techniques of disordered systems theory we compute the statistical properties of both, the fixed points of the dynamics and the Nash equilibria. Except for the special case of zero-sum games, one finds a transition as a function of the so-called co-operation pressure between a phase in which there is a unique stable fixed point of the dynamics coinciding with a unique Nash equilibrium, and an unstable phase in which there are exponentially many Nash equilibria with statistical properties different from the stationary state of the replicator equations. Our analytical results are confirmed by numerical simulations of the replicator dynamics, and by explicit enumeration of Nash equilibria.

  9. Phase equilibria of H2SO4, HNO3, and HCl hydrates and the composition of polar stratospheric clouds

    NASA Technical Reports Server (NTRS)

    Wooldridge, Paul J.; Zhang, Renyi; Molina, Mario J.

    1995-01-01

    Thermodynamic properties and phase equilibria behavior for the hydrates and coexisting pairs of hydrates of common acids which exist in the stratosphere are assembled from new laboratory measurements and standard literature data. The analysis focuses upon solid-vapor and solid-solid-vapor equilibria at temperatures around 200 K and includes new calorimetric and vapor pressure data. Calculated partial pressures versus 1/T slopes for the hydrates and coexisting hydrates agree well with experimental data where available.

  10. Phase Equilibria of H2SO4, HNO3, and HCl Hydrates and the Composition of Polar Stratospheric Clouds

    NASA Technical Reports Server (NTRS)

    Wooldridge, Paul J.; Zhang, Renyi; Molina, Mario J.

    1995-01-01

    Thermodynamic properties and phase equilibria behavior for the hydrates and coexisting pairs of hydrates of common acids which exist in the stratosphere are assembled from new laboratory measurements and standard literature data. The analysis focuses upon solid-vapor and solid-solid-vapor equilibria at temperatures around 200 K and includes new calorimetric and vapor pressure data. Calculated partial pressures versus 1/T slopes for the hydrates and coexisting hydrates agree well with experimental data where available.

  11. Monte carlo simulation of carboxylic acid phase equilibria.

    PubMed

    Clifford, Scott; Bolton, Kim; Ramjugernath, Deresh

    2006-11-01

    Configurational-bias Monte Carlo simulations were carried out in the Gibbs ensemble to generate phase equilibrium data for several carboxylic acids. Pure component coexistence densities and saturated vapor pressures were determined for acetic acid, propanoic acid, 2-methylpropanoic acid, and pentanoic acid, and binary vapor-liquid equilibrium (VLE) data for the propanoic acid + pentanoic acid and 2-methylpropanoic acid + pentanoic acid systems. The TraPPE-UA force field was used, as it has recently been extended to include parameters for carboxylic acids. To simulate the branched compound 2-methylpropanoic acid, certain minor assumptions were necessary regarding angle and torsion terms involving the -CH- pseudo-atom, since parameters for these terms do not exist in the TraPPE-UA force field. The pure component data showed good agreement with the available experimental data, particularly with regard to the saturated liquid densities (mean absolute errors were less than 1.1%). On average, the predicted critical temperature and density were within 1% of the experimental values. All of the binary simulations showed good agreement with the experimental x-y data. However, the TraPPE-UA force field predicts saturated vapor pressures of pure components that are larger than the experimental values, and consequently the P-x-y and T-x-y data of the binary systems also deviate from the measured data.

  12. Vapor-liquid-solid epitaxial growth of Si1-xGex alloy nanowires. Composition dependence on precursor reactivity and morphology control for vertical forests

    SciTech Connect

    Choi, S. G.; Manandhar, P.; Picraux, S. T.

    2015-07-07

    The growth of high-density group IV alloy nanowire forests is critical for exploiting their unique functionalities in many applications. Here, the compositional dependence on precursor reactivity and optimized conditions for vertical growth are studied for Si1- x Ge x alloy nanowires grown by the vapor-liquid-solid method. The nanowire composition versus gas partial-pressure ratio for germane-silane and germane-disilane precursor combinations is obtained at 350°C over a wide composition range (0.05 ≤ x ≤ 0.98) and a generalized model to predict composition for alloy nanowires is developed based on the relative precursor partial pressures and reactivity ratio. In combination with germane, silane provides more precise compositional control at high Ge concentrations (x > 0.7), whereas disilane greatly increases the Si concentration for a given gas ratio and enables more precise alloy compositional control at small Ge concentrations (x < 0.3). Vertically oriented, non-kinking nanowire forest growth on Si (111) substrates is then discussed for silane/germane over a wide range of compositions, with temperature and precursor partial pressure optimized by monitoring the nanowire growth front using in-situ optical reflectance. For high Ge compositions (x ≈ 0.9), a “two-step” growth approach with nucleation at higher temperatures results in nanowires with high-density and uniform vertical orientation. Furthermore, increasing Si content (x ≈ 0.8), the optimal growth window is shifted to higher temperatures, which minimizes nanowire kinking morphologies. For Si-rich Si1- x Ge x alloys (x ≈ 0.25), vertical nanowire growth is enhanced by single-step, higher-temperature growth at reduced pressures.

  13. Vapor-liquid equilibrium measurements at 101. 32 kPa for binary mixtures of methyl acetate + ethanol or 1-propanol

    SciTech Connect

    Ortega, J.: Susial, P.; de Alfonso, C. )

    1990-07-01

    This paper reports on isobaric vapor-liquid equilibrium data at 101.32 {plus minus} 0.02 kPa for methyl acetate (1) + ethane (2) or + 1-propanol (2). The results are compared with those predicted by the UNIFAC and ASOG methods. The methyl acetate (1) + ethanol (2) system forms an azeotrope at 329.8 K and a molar concentration of x{sub 1} = 0.958. Both methods predict the vapor-phase compositions equally well, with overall mean errors of less than 5%.

  14. Computation of Multi-region Relaxed Magnetohydrodynamic Equilibria

    SciTech Connect

    Hudson, S. R.; Dewar, R. L.; Dennis, G.; Hole, M. J.; McGann, M.; von Nessi, G.; Lazerson, S.

    2013-03-29

    We describe the construction of stepped-pressure equilibria as extrema of a multi-region, relaxed magnetohydrodynamic (MHD) energy functional that combines elements of ideal MHD and Taylor relaxation, and which we call MRXMHD. The model is compatible with Hamiltonian chaos theory and allows the three-dimensional MHD equilibrium problem to be formulated in a well-posed manner suitable for computation. The energy-functional is discretized using a mixed finite-element, Fourier representation for the magnetic vector potential and the equilibrium geometry; and numerical solutions are constructed using the stepped-pressure equilibrium code, SPEC. Convergence studies with respect to radial and Fourier resolution are presented.

  15. Steady State Tokamak Equilibria without Current Drive

    SciTech Connect

    Shaing, K.C.; Aydemir, A.Y.; Lin-Liu, Y.R.; Miller, R.L.

    1997-11-01

    Steady state tokamak equilibria without current drive are found. This is made possible by including the potato bootstrap current close to the magnetic axis. Tokamaks with this class of equilibria do not need seed current or current drive, and are intrinsically steady state. {copyright} {ital 1997} {ital The American Physical Society}

  16. Determination of phase equilibria in confined systems by open pore cell Monte Carlo method.

    PubMed

    Miyahara, Minoru T; Tanaka, Hideki

    2013-02-28

    We present a modification of the molecular dynamics simulation method with a unit pore cell with imaginary gas phase [M. Miyahara, T. Yoshioka, and M. Okazaki, J. Chem. Phys. 106, 8124 (1997)] designed for determination of phase equilibria in nanopores. This new method is based on a Monte Carlo technique and it combines the pore cell, opened to the imaginary gas phase (open pore cell), with a gas cell to measure the equilibrium chemical potential of the confined system. The most striking feature of our new method is that the confined system is steadily led to a thermodynamically stable state by forming concave menisci in the open pore cell. This feature of the open pore cell makes it possible to obtain the equilibrium chemical potential with only a single simulation run, unlike existing simulation methods, which need a number of additional runs. We apply the method to evaluate the equilibrium chemical potentials of confined nitrogen in carbon slit pores and silica cylindrical pores at 77 K, and show that the results are in good agreement with those obtained by two conventional thermodynamic integration methods. Moreover, we also show that the proposed method can be particularly useful for determining vapor-liquid and vapor-solid coexistence curves and the triple point of the confined system.

  17. MHD equilibria with diamagnetic effects

    NASA Astrophysics Data System (ADS)

    Tessarotto, M.; Zorat, R.; Johnson, J. L.; White, R. B.

    1997-11-01

    An outstanding issue in magnetic confinement is the establishment of MHD equilibria with enhanced flow shear profiles for which turbulence (and transport) may be locally effectively suppressed or at least substantially reduced with respect to standard weak turbulence models. Strong flows develop in the presence of equilibrium E× B-drifts produced by a strong radial electric field, as well as due to diamagnetic contributions produced by steep equilibrium radial profiles of number density, temperature and the flow velocity itself. In the framework of a kinetic description, this generally requires the construction of guiding-center variables correct to second order in the relevant expansion parameter. For this purpose, the Lagrangian approach developed recently by Tessarotto et al. [1] is adopted. In this paper the conditions of existence of such equilibria are analyzed and their basic physical properties are investigated in detail. 1 - M. Pozzo, M. Tessarotto and R. Zorat, in Theory of fusion Plasmas, E.Sindoni et al. eds. (Societá Italiana di Fisica, Editrice Compositori, Bologna, 1996), p.295.

  18. Signaling equilibria in sensorimotor interactions.

    PubMed

    Leibfried, Felix; Grau-Moya, Jordi; Braun, Daniel A

    2015-08-01

    Although complex forms of communication like human language are often assumed to have evolved out of more simple forms of sensorimotor signaling, less attention has been devoted to investigate the latter. Here, we study communicative sensorimotor behavior of humans in a two-person joint motor task where each player controls one dimension of a planar motion. We designed this joint task as a game where one player (the sender) possesses private information about a hidden target the other player (the receiver) wants to know about, and where the sender's actions are costly signals that influence the receiver's control strategy. We developed a game-theoretic model within the framework of signaling games to investigate whether subjects' behavior could be adequately described by the corresponding equilibrium solutions. The model predicts both separating and pooling equilibria, in which signaling does and does not occur respectively. We observed both kinds of equilibria in subjects and found that, in line with model predictions, the propensity of signaling decreased with increasing signaling costs and decreasing uncertainty on the part of the receiver. Our study demonstrates that signaling games, which have previously been applied to economic decision-making and animal communication, provide a framework for human signaling behavior arising during sensorimotor interactions in continuous and dynamic environments. PMID:25935748

  19. Molecular gas dynamics applied to phase change processes at a vapor-liquid interface: shock-tube experiment and MGD computation for methanol

    NASA Astrophysics Data System (ADS)

    Fujikawa, S.; Yano, T.; Kobayashi, K.; Iwanami, K.; Ichijo, M.

    This paper deals with a molecular gas-dynamics method applied to the accurate determination of the condensation coefficient of methanol vapor. The method consisted of an experiment using a shock tube and computations using a molecular gas-dynamics equation. The experiments were performed in such situations where the shift from a vapor-liquid equilibrium state to a nonequilibrium one is realized by a shock wave in a scale of molecular mean free time of vapor molecules. The temporal evolution in thickness of a liquid film formed on the shock-tube endwall behind a reflected shock wave is measured by an optical interferometer. By comparing the measured liquid-film thickness with numerical solutions for a polyatomic version of the Gaussian-BGK model of the Boltzmann equation, the condensation coefficient of methanol vapor is accurately determined in vapor-liquid nonequilibrium states. As a result, it is clear that the condensation coefficient is just unity very near to an equilibrium state, but is smaller far from the equilibrium state.

  20. To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures.

    PubMed

    Ploetz, Elizabeth A; Rustenburg, Ariën S; Geerke, Daan P; Smith, Paul E

    2016-05-10

    Simulations of water and methanol mixtures using polarizable force fields (FFs) for methanol (COS/M and CPC) and water (COS/G2) were performed and compared to experiment and also to a nonpolarizable methanol (KBFF) model with SPC/E water in an effort to quantify the importance of explicit electronic polarization effects in bulk liquid mixtures and vapor-liquid interfaces. The bulk liquid mixture properties studied included the center of mass radial distribution functions, Kirkwood-Buff integrals (KBIs), volumetric properties, isothermal compressibility, enthalpy of mixing, dielectric constant, and diffusion coefficients. The vapor-liquid interface properties investigated included the relative surface probability distributions, surface tension, excess surface adsorption, preferred surface molecule orientations, and the surface dipole. None of the three FFs tested here was clearly superior for all of the properties examined. All the force fields typically reproduced the correct trends with composition for both the bulk and interfacial system properties; the differences between the force fields were primarily quantitative. The overall results suggest that the polarizable FFs are not, at the present stage of development, inherently better able to reproduce the studied bulk and interfacial properties-despite the added degree of explicit transferability that is, by definition, built into the polarizable models. Indeed, the specific parametrization of the FF appears to be just as important as the class of FF. PMID:27045390

  1. Molecular Simulations of the Vapor-Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

    NASA Astrophysics Data System (ADS)

    Vinš, Václav; Celný, David; Planková, Barbora; Němec, Tomáš; Duška, Michal; Hrubý, Jan

    2016-03-01

    In our previous study [Planková et al., EPJWeb. Conf. 92, 02071 (2015)], several molecular simulations of vapor-liquid phase interfaces for pure water were performed using the DL_POLY Classic software. The TIP4P/2005 molecular model was successfully used for the modeling of the density profile and the thickness of phase interfaces together with the temperature dependence of the surface tension. In the current study, the extended simple point charge (SPC/E) model for water was employed for the investigation of vapor-liquid phase interfaces over a wide temperature range from 250 K to 600 K. The TIP4P/2005 model was also used with the temperature step of 25 K to obtain more consistent data compared to our previous study. Results of the new simulations are in a good agreement with most of the literature data. TIP4P/2005 provides better results for the saturated liquid density with its maximum close to 275 K, while SPC/E predicts slightly better saturated vapor density. Both models give qualitatively correct representation for the surface tension of water. The maximum absolute deviation from the IAPWS standard for the surface tension of ordinary water is 10.4 mN · m-1 and 4.1 mN · m-1 over the temperature range from 275 K to 600 K in case of SPC/E and TIP4P/2005, respectively.

  2. To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures.

    PubMed

    Ploetz, Elizabeth A; Rustenburg, Ariën S; Geerke, Daan P; Smith, Paul E

    2016-05-10

    Simulations of water and methanol mixtures using polarizable force fields (FFs) for methanol (COS/M and CPC) and water (COS/G2) were performed and compared to experiment and also to a nonpolarizable methanol (KBFF) model with SPC/E water in an effort to quantify the importance of explicit electronic polarization effects in bulk liquid mixtures and vapor-liquid interfaces. The bulk liquid mixture properties studied included the center of mass radial distribution functions, Kirkwood-Buff integrals (KBIs), volumetric properties, isothermal compressibility, enthalpy of mixing, dielectric constant, and diffusion coefficients. The vapor-liquid interface properties investigated included the relative surface probability distributions, surface tension, excess surface adsorption, preferred surface molecule orientations, and the surface dipole. None of the three FFs tested here was clearly superior for all of the properties examined. All the force fields typically reproduced the correct trends with composition for both the bulk and interfacial system properties; the differences between the force fields were primarily quantitative. The overall results suggest that the polarizable FFs are not, at the present stage of development, inherently better able to reproduce the studied bulk and interfacial properties-despite the added degree of explicit transferability that is, by definition, built into the polarizable models. Indeed, the specific parametrization of the FF appears to be just as important as the class of FF.

  3. On the topological stability of magnetostatic equilibria

    NASA Technical Reports Server (NTRS)

    Tsinganos, K. C.; Rosner, R.; Distler, J.

    1984-01-01

    The topological stability of MHD equilibria is investigated by exploring the formal analogy, in the ideal MHD limit, between the topology of magnetic lines of force in coordinate space and the topology of integral surfaces of one- and two-dimensional Hamiltonian systems in phase space. It is demonstrated that in an astrophysical setting, symmetric magnetostatic equilibria satisfying the ideal MHD equations are exceptional. The principal result of the study is that previous infinitesimal perturbation theory calculations can be generalized to include finite-amplitude and symmetry-breaking effects. The effect of the ergodicity of perturbed symmetric equilibria on heat dispersal in magnetically dominated plasmas is discussed.

  4. Hydrogen exchange equilibria in thiols.

    PubMed

    Hofstetter, Dustin; Thalmann, Basil; Nauser, Thomas; Koppenol, Willem H

    2012-09-17

    Cysteine, cysteinyl-glycine, glutathione, phenylalanyl-cysteinyl-glycine, and histidyl-cysteinyl-glycine were dissolved in acidic and neutral D(2)O in the presence of the radical generator 2,2'-azobis(2-methylpropionamidine) dihydrochloride and radical mediator compounds (benzyl alcohol and 2-propanol). An exchange of H-atoms by D-atoms took place in these peptides due to intramolecular H-abstraction equilibria. NMR measurements allow one to follow the extent of H-D exchanges and to identify the sites where these exchanges take place. Significant exchanges occur in acidic media in GSH at positions Glu-β and Glu-γ, in Phe-Cys-Gly at positions Phe ortho, Phe-β, Cys-α, Cys-β, and Gly-α, and in His-Cys-Gly at positions His H1, His H2, His β, Cys β, and Gly α. In neutral media, exchanges occur in Cys-Gly at position Cys β and in GSH at position Cys α. Phe-Cys-Gly and His-Cys-Gly were not examined in neutral media. Sites participating in the radical exchange equilibria are highly dependent on structure and pH; the availability of electron density in the form of lone pairs appears to increase the extent of exchange. Interestingly, and unexpectedly, 2D NMR experiments show that GSH rearranges itself in acidic solution: the signals shift, but their patterns do not change. The formation of a thiolactone from Gly and Cys residues matches the changes observed.

  5. Transferable SAFT-VR models for the calculation of the fluid phase equilibria in reactive mixtures of carbon dioxide, water, and n-alkylamines in the context of carbon capture.

    PubMed

    Mac Dowell, N; Pereira, F E; Llovell, F; Blas, F J; Adjiman, C S; Jackson, G; Galindo, A

    2011-06-30

    The amine functional groups are fundamental building blocks of many molecules that are central to life, such as the amino acids, and to industrial processes, such as the alkanolamines, which are used extensively for gas absorption. The modeling of amines and of mixtures of amines with water (H(2)O) and carbon dioxide (CO(2)) is thus relevant to a number of applications. In this contribution, we use the statistical associating fluid theory for potentials of variable range (SAFT-VR) to describe the fluid phase behavior of ammonia + H(2)O + CO(2) and n-alkyl-1-amine + H(2)O + CO(2) mixtures. Models are developed for ammonia (NH(3)) and n-alkyl-1-amines up to n-hexyl-1-amine (CH(3)NH(2) to C(6)H(13)NH(2)). The amines are modeled as homonuclear chain molecules formed from spherical segments with additional association sites incorporated to mediate the effect of hydrogen-bonding interactions. The SAFT-VR approach provides a representation of the pure component fluid phase equilibria, on average, to within 1.48% of the experimental data in relative terms for the saturated liquid densities and vapor pressures. A simple empirical correlation is derived for the SAFT-VR parameters of the n -alkylamine series as a function of molecular weight. Aqueous mixtures of the amines are modeled using a model of water taken from previous work. The models developed for the mixtures are of high fidelity and can be used to calculate the binary fluid phase equilibrium of these systems to within 2.28% in relative terms for the temperature or pressure and 0.027 in absolute terms for the mole fraction. Regions of both vapor-liquid and liquid-liquid equilibria are considered. We also consider the reactive mixtures of amines and CO(2) in aqueous solution. To model the reaction of CO(2) with the amine, an additional site is included on the otherwise nonassociating CO(2) model. The unlike interaction parameters for the NH(3) + H(2)O + CO(2) ternary mixture are obtained by comparison to the

  6. Symmetry transforms for ideal magnetohydrodynamics equilibria.

    PubMed

    Bogoyavlenskij, Oleg I

    2002-11-01

    A method for constructing ideal magnetohydrodynamics (MHD) equilibria is introduced. The method consists of the application of symmetry transforms to any known MHD equilibrium [ O. I. Bogoyavlenskij, Phys. Rev. E. 62, 8616, (2000)]. The transforms break the geometrical symmetries of the field-aligned solutions and produce continuous families of the nonsymmetric MHD equilibria. The method of symmetry transforms also allows to obtain MHD equilibria with current sheets and exact solutions with noncollinear vector fields B and V. A model of the nonsymmetric astrophysical jets outside of their accretion disks is developed. The total magnetic and kinetic energy of the jet is finite in any layer c(1)equilibria that model ball lightning with dynamics of plasma inside the fireball.

  7. Braided magnetic fields: equilibria, relaxation and heating

    NASA Astrophysics Data System (ADS)

    Pontin, D. I.; Candelaresi, S.; Russell, A. J. B.; Hornig, G.

    2016-05-01

    We examine the dynamics of magnetic flux tubes containing non-trivial field line braiding (or linkage), using mathematical and computational modelling, in the context of testable predictions for the laboratory and their significance for solar coronal heating. We investigate the existence of braided force-free equilibria, and demonstrate that for a field anchored at perfectly-conducting plates, these equilibria exist and contain current sheets whose thickness scales inversely with the braid complexity—as measured for example by the topological entropy. By contrast, for a periodic domain braided exact equilibria typically do not exist, while approximate equilibria contain thin current sheets. In the presence of resistivity, reconnection is triggered at the current sheets and a turbulent relaxation ensues. We finish by discussing the properties of the turbulent relaxation and the existence of constraints that may mean that the final state is not the linear force-free field predicted by Taylor’s hypothesis.

  8. Symmetry transforms for ideal magnetohydrodynamics equilibria.

    PubMed

    Bogoyavlenskij, Oleg I

    2002-11-01

    A method for constructing ideal magnetohydrodynamics (MHD) equilibria is introduced. The method consists of the application of symmetry transforms to any known MHD equilibrium [ O. I. Bogoyavlenskij, Phys. Rev. E. 62, 8616, (2000)]. The transforms break the geometrical symmetries of the field-aligned solutions and produce continuous families of the nonsymmetric MHD equilibria. The method of symmetry transforms also allows to obtain MHD equilibria with current sheets and exact solutions with noncollinear vector fields B and V. A model of the nonsymmetric astrophysical jets outside of their accretion disks is developed. The total magnetic and kinetic energy of the jet is finite in any layer c(1)equilibria that model ball lightning with dynamics of plasma inside the fireball. PMID:12513610

  9. Stability analysis of cylindrical Vlasov equilibria

    SciTech Connect

    Short, R W

    1980-02-01

    A method is presented for the fully kinetic, nonlocal stability analysis of cylindrically symmetric equilibria. Applications to the lower hybrid drift instability and the modes associated with a finite-width relativistic E-layer are discussed.

  10. Equilibria of Constantin Popovici's Photogravitational Model Revisited

    NASA Astrophysics Data System (ADS)

    Mioc, Vasile

    The equilibria of the two-body problem associated to Constantin Popovici's photogravitational model are tackled again. We consider the motion in the infinity-blow-up coordinates provided by McGehee-type transformations. Then we study the vector field expressed in collision-regularizing Levi-Civita coordinates. This new framework provides the same location of the equilibria and the same information about their nature as the previous approaches.

  11. Equilibria of Seeliger's Problem. Analytic Approach

    NASA Astrophysics Data System (ADS)

    Popescu, E.; Pasca, D.; Mioc, V.; Popescu, N. A.

    2010-09-01

    We offer a deeper insight into the two-body problem associated to Seeliger's potential. We resort to McGehee-type transformations to write the motion equations and the integrals of energy and angular momentum. Then we search for equilibria, considering the whole interplay among the parameter A of the field, the constant K of the field, and the integration constants of energy h and angular momentum C. We find the number of equilibria for each such situation.

  12. Absence of vapor-liquid-solid growth during molecular beam epitaxy of self-induced InAs nanowires on Si

    NASA Astrophysics Data System (ADS)

    Hertenberger, S.; Rudolph, D.; Bolte, S.; Döblinger, M.; Bichler, M.; Spirkoska, D.; Finley, J. J.; Abstreiter, G.; Koblmüller, G.

    2011-03-01

    The growth mechanism of self-induced InAs nanowires (NWs) grown on Si (111) by molecular beam epitaxy was investigated by in situ reflection high energy electron diffraction and ex situ scanning and transmission electron microscopy. Abrupt morphology transition and in-plane strain relaxation revealed that InAs NWs nucleate without any significant delay and under the absence of indium (In) droplets. These findings are independent of the As/In-flux ratio, revealing entirely linear vertical growth rate and nontapered NWs. No evidence of In droplets nor associated change in the NW apex morphology was observed for various growth termination procedures. These results highlight the absence of vapor-liquid-solid growth, providing substantial benefits for realization of atomically abrupt doping and composition profiles in future axial InAs-based NW heterostructures on Si.

  13. Absence of vapor-liquid-solid growth during molecular beam epitaxy of self-induced InAs nanowires on Si

    SciTech Connect

    Hertenberger, S.; Rudolph, D.; Bichler, M.; Spirkoska, D.; Finley, J. J.; Koblmueller, G.; Bolte, S.; Doeblinger, M.; Abstreiter, G.

    2011-03-21

    The growth mechanism of self-induced InAs nanowires (NWs) grown on Si (111) by molecular beam epitaxy was investigated by in situ reflection high energy electron diffraction and ex situ scanning and transmission electron microscopy. Abrupt morphology transition and in-plane strain relaxation revealed that InAs NWs nucleate without any significant delay and under the absence of indium (In) droplets. These findings are independent of the As/In-flux ratio, revealing entirely linear vertical growth rate and nontapered NWs. No evidence of In droplets nor associated change in the NW apex morphology was observed for various growth termination procedures. These results highlight the absence of vapor-liquid-solid growth, providing substantial benefits for realization of atomically abrupt doping and composition profiles in future axial InAs-based NW heterostructures on Si.

  14. Remote sensing of atmospheric water vapor, liquid water and wind speed at the ocean surface by passive microwave techniques from the Nimbus-5 satellite

    NASA Technical Reports Server (NTRS)

    Chang, A. T. C.; Wilheit, T. T.

    1977-01-01

    The microwave brightness temperature measurements for Nimbus-5 electrically scanned microwave radiometer and Nimbus E microwave spectrometer are used to retrieve the atmospheric water vapor, liquid water and wind speed by a quasi-statistical retrieval technique. It is shown that the brightness temperature can be utilized to yield these parameters under various weather conditions. Observations at 19.35 GHz, 22.235 GHz and 31.4 GHz were input to the regression equations. The retrieved values of these parameters for portions of two Nimbus-5 orbits are presented. Then comparison between the retrieved parameters and the available observations on the total water vapor content and the surface wind speed are made. The estimated errors for retrieval are approximately 0.15 g/sq cm for water vapor content, 6.5 mg/sq cm for liquid water content and 6.6 m/sec for surface wind speed.

  15. Heat pipes for spacecraft temperature control: An assessment of the state-of-the-art. [gas, vapor, liquid, and voltage control

    NASA Technical Reports Server (NTRS)

    Groll, M.; Kirkpatrick, J. P.

    1976-01-01

    Spacecraft applications that require the efficient cooling of high-powered components, the precise temperature control of sensitive electronic and optical components, and the protection of cooled components from temporary, adverse environmental conditions are increasing. Heat pipes using gas, vapor, liquid, or voltage control to provide variable conductance or diode thermal behavior have been and are continuing to be developed to meet increasingly difficult requirements. The various control techniques are critically evaluated using characteristic features and properties, including heat transport capability, volume and mass requirements, complexity and ease of fabrication, reliability, and control characteristics. As a result, advantages and disadvantages of specific approaches are derived and discussed. Using four development levels, the state-of-the-art of the various heat pipe temperature control techniques is assessed.

  16. Transport and Phase Equilibria Properties for Steam Flooding of Heavy Oils

    SciTech Connect

    Gabitto, Jorge; Barrufet, Maria

    2001-12-18

    The objectives of this research included experimental determination and rigorous modeling and computation of phase equilibria, volumetric, and transport properties of hydrocarbon/CO2/water mixtures at pressures and temperatures typical of steam injection processes for thermal recovery of heavy oils.

  17. Grad-Shafranov Equilibria with Negative Core Toroidal Current in Tokamak Plasmas

    SciTech Connect

    Rodrigues, Paulo; Bizarro, Joao P.S.

    2005-07-01

    Numerical Grad-Shafranov (GS) equilibria with negative current density in the plasma core are computed which do not impose any particularly chosen models for the pressure and current-density profiles. This flexibility allows the profiles to be tailored so that an island unfolds in the low-field side, even for elongated plasmas, thus sustaining the negative-current core against outward forces. Among other topological results, reversed GS equilibria are also shown to be necessarily non-nested, except for the cylindrical and other very special degenerate, hence structurally unstable cases.

  18. Grad-Shafranov equilibria with negative core toroidal current in Tokamak plasmas.

    PubMed

    Rodrigues, Paulo; Bizarro, João P S

    2005-07-01

    Numerical Grad-Shafranov (GS) equilibria with negative current density in the plasma core are computed which do not impose any particularly chosen models for the pressure and current-density profiles. This flexibility allows the profiles to be tailored so that an island unfolds in the low-field side, even for elongated plasmas, thus sustaining the negative-current core against outward forces. Among other topological results, reversed GS equilibria are also shown to be necessarily non-nested, except for the cylindrical and other very special degenerate, hence structurally unstable cases. PMID:16090623

  19. Existence of three-dimensional ideal-magnetohydrodynamic equilibria with current sheets

    SciTech Connect

    Loizu, J.; Hudson, S. R.; Bhattacharjee, A.; Lazerson, S.; Helander, P.

    2015-09-15

    We consider the linear and nonlinear ideal plasma response to a boundary perturbation in a screw pinch. We demonstrate that three-dimensional, ideal-MHD equilibria with continuously nested flux-surfaces and with discontinuous rotational-transform across the resonant rational-surfaces are well defined and can be computed both perturbatively and using fully nonlinear equilibrium calculations. This rescues the possibility of constructing MHD equilibria with current sheets and continuous, smooth pressure profiles. The results predict that, even if the plasma acts as a perfectly conducting fluid, a resonant magnetic perturbation can penetrate all the way into the center of a tokamak without being shielded at the resonant surface.

  20. Tokamak Equilibria with Toroidal-Current Reversal in the Plasma Core Consistent with Experimental Data

    SciTech Connect

    Rodrigues, Paulo; Bizarro, Joao P. S.

    2007-09-21

    For the first time, tokamak equilibria with negative toroidal current flowing in the plasma core are computed consistently with available measurements from typical current-hole discharges. The equilibrium reconstruction, which leads to non-nested configurations where a system of axisymmetric magnetic islands unfolds, yields an overall good agreement between the computed and experimental plasma-pressure profiles, together with an excellent fit to motional-Stark-effect data. Therefore, considering the accuracy limits of present-day experimental results, care must be exercised when ruling out the existence of tokamak equilibria with central toroidal-current reversal, particularly if relying on reconstruction tools that cannot cope with non-nested configurations.

  1. On Nash equilibria in Eisert-Lewenstein-Wilkens game

    NASA Astrophysics Data System (ADS)

    Bolonek-Lasoń, Katarzyna; Kosiński, Piotr

    2015-12-01

    Landsburg method of classifying mixed Nash equilibria for maximally entangled Eisert-Lewenstein-Wilkens (ELW) game is analyzed with special emphasis on symmetries inherent to the problem. Nash equilibria for the original ELW game are determined.

  2. Finding Plasma Equilibria with Magnetic Islands

    NASA Astrophysics Data System (ADS)

    Miller, G.; Faber, V.; White, A. B., Jr.

    1988-12-01

    The traditional method of solving the helically symmetric plasma equilibrium equation, of the form L[ G] = F( G, r) where L is an elliptic linear operator, has been the simple iteration L[ Gn + 1 ]= F( Gn, r). A model of a Tokomak equilibrium is constructed and used to illustrate the divergence of the simple iteration for plasma equilibria with magnetic islands. Although the problem of equilibria with magnetic islands is two dimensional, for small islands the numerical stability of the simple iteration may be analyzed using a one-dimensional equation similar to the linearized equilibrium equation used to analyze physical (resistive) instability. This analysis is used to prove that any equilibria of the Tokamak type with small islands cannot be obtained by the simple iteration and to illustrate the superlinear convergence of Newton's method on these problems. The implementation of Newton's method is discussed and examples are given.

  3. Vapor-liquid phase equilibrium for carbon dioxide-n-hexane at 40, 80, and 120/sup 0/C

    SciTech Connect

    Li, Y.H.; Dillard, K.H.; Robinson, R.L. Jr.

    1981-01-01

    Vapor and liquid equilibrium phase compositions have been measured for carbon dioxide-n-hexane at temperatures of 40, 80, and 120/sup 0/C. At each temperature, the pressure range from approximately 6.8 atm (100 psia) to near the system critical pressure was covered. Equilibrium K values for carbon dioxide and n-hexane were calculated from these data. The data from this work are well represented by the Soave Equation of State. When one uses an optimum interaction parameter, C12 = 0.131, in the Soave equation, average errors in the predicted phase compositions (at fixed T and P) are 0.012 and 0.009 for the liquid and vapor phases, respectively.

  4. Peeling-Ballooning Mode Analysis in Shifted-Circle Tokamak Equilibria

    NASA Astrophysics Data System (ADS)

    Burke, B.; Kruger, S. E.; Hegna, C. C.; Snyder, P. B.; Sovinec, C. R.; Zhu, P.

    2009-11-01

    Progress in understanding edge localized modes (ELMs) has been made by investigating the stability properties of edge localized peeling-ballooning modes. We focus on the evolution of ideal MHD modes over a large spectrum in two shifted-circle tokamak equilibria, using the extended-MHD code NIMROD. The TOQ-generated equilibria model a H-mode plasma with a pedestal pressure profile and parallel edge currents. A vacuum region is prescribed by a resistivity profile that transitions from a small to very large value at a specified location. The vacuum model is benchmarked against the linear ideal MHD codes ELITE & GATO. We demonstrate vacuum effects on the stability by adjusting the vacuum location relative to the pedestal pressure region. Ballooning-like instabilities dominate distant vacuum cases, whereas peeling mode physics is expected to dominate as the vacuum approaches the pedestal. Numerical simulations of the early nonlinear stages of edge localized MHD instabilities are presented. Comparisons between equilibria that have ``ballooning'' dominated instabilities relative to equilibria that are ``peeling'' dominated are made.

  5. Thermodynamic assessment of hydrothermal alkali feldspar-mica-aluminosilicate equilibria

    USGS Publications Warehouse

    Sverjensky, D.A.; Hemley, J.J.; d'Angelo, W. M.

    1991-01-01

    The thermodynamic properties of minerals retrieved from consideration of solid-solid and dehydration equilibria with calorimetric reference values, and those of aqueous species derived from studies of electrolytes, are not consistent with experimentally measured high-temperature solubilities in the systems K2O- and Na2O-Al2O3-SiO2-H2O-HCl (e.g., K-fs - Ms - Qtz - K+ - H+). This introduces major inaccuracies into the computation of ionic activity ratios and the acidities of diagenetic, metamorphic, and magmatic hydrothermal fluids buffered by alkali silicate-bearing assemblages. We report a thermodynamic analysis of revised solubility equilibria in these systems that integrates the thermodynamic properties of minerals obtained from phase equilibria studies (Berman, 1988) with the properties of aqueous species calculated from a calibrated equation of state (Shock and Helgeson, 1988). This was achieved in two separate steps. First, new values of the free energies and enthalpies of formation at 25??C and 1 bar for the alkali silicates muscovite and albite were retrieved from the experimental solubility equilibria at 300??C and Psat. Because the latter have stoichiometric reaction coefficients different from those for solid-solid and dehydration equilibria, our procedure preserves exactly the relative thermodynamic properties of the alkali-bearing silicates (Berman, 1988). Only simple arithmetic adjustments of -1,600 and -1,626 (??500) cal/mol to all the K- and Na-bearing silicates, respectively, in Berman (1988) are required. In all cases, the revised values are within ??0.2% of calorimetric values. Similar adjustments were derived for the properties of minerals from Helgeson et al. (1978). Second, new values of the dissociation constant of HCl were retrieved from the solubility equilibria at temperatures and pressures from 300-600??C and 0.5-2.0 kbars using a simple model for aqueous speciation. The results agree well with the conductance-derived dissociation

  6. Equilibrator: Modeling Chemical Equilibria with Excel

    ERIC Educational Resources Information Center

    Vander Griend, Douglas A.

    2011-01-01

    Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…

  7. Phase Equilibria and Crystallography of Ceramic Oxides

    PubMed Central

    Wong-Ng, W.; Roth, R. S.; Vanderah, T. A.; McMurdie, H. F.

    2001-01-01

    Research in phase equilibria and crystallography has been a tradition in the Ceramics Division at National Bureau of Standards/National Institute of Standatrds and Technology (NBS/NIST) since the early thirties. In the early years, effort was concentrated in areas of Portland cement, ceramic glazes and glasses, instrument bearings, and battery materials. In the past 40 years, a large portion of the work was related to electronic materials, including ferroelectrics, piezoelectrics, ionic conductors, dielectrics, microwave dielectrics, and high-temperature superconductors. As a result of the phase equilibria studies, many new compounds have been discovered. Some of these discoveries have had a significant impact on US industry. Structure determinations of these new phases have often been carried out as a joint effort among NBS/NIST colleagues and also with outside collaborators using both single crystal and neutron and x-ray powder diffraction techniques. All phase equilibria diagrams were included in Phase Diagrams for Ceramists, which are collaborative publications between The American Ceramic Society (ACerS) and NBS/NIST. All x-ray powder diffraction patterns have been included in the Powder Diffraction File (PDF). This article gives a brief account of the history of the development of the phase equilibria and crystallographic research on ceramic oxides in the Ceramics Division. Represented systems, particularly electronic materials, are highlighted. PMID:27500068

  8. Equilibria with incompressible flows from symmetry analysis

    SciTech Connect

    Kuiroukidis, Ap E-mail: gthroum@cc.uoi.gr; Throumoulopoulos, G. N. E-mail: gthroum@cc.uoi.gr

    2015-08-15

    We identify and study new nonlinear axisymmetric equilibria with incompressible flow of arbitrary direction satisfying a generalized Grad Shafranov equation by extending the symmetry analysis presented by Cicogna and Pegoraro [Phys. Plasmas 22, 022520 (2015)]. In particular, we construct a typical tokamak D-shaped equilibrium with peaked toroidal current density, monotonically varying safety factor, and sheared electric field.

  9. Instability of magnetic equilibria in barotropic stars

    NASA Astrophysics Data System (ADS)

    Mitchell, J. P.; Braithwaite, J.; Reisenegger, A.; Spruit, H.; Valdivia, J. A.; Langer, N.

    2015-02-01

    In stably stratified stars, numerical magnetohydrodynamics simulations have shown that arbitrary initial magnetic fields evolve into stable equilibrium configurations, usually containing nearly axisymmetric, linked poloidal and toroidal fields that stabilize each other. In this work, we test the hypothesis that stable stratification is a requirement for the existence of such stable equilibria. For this purpose, we follow numerically the evolution of magnetic fields in barotropic (and thus neutrally stable) stars, starting from two different types of initial conditions, namely random disordered magnetic fields, as well as linked poloidal-toroidal configurations resembling the previously found equilibria. With many trials, we always find a decay of the magnetic field over a few Alfvén times, never a stable equilibrium. This strongly suggests that there are no stable equilibria in barotropic stars, thus clearly invalidating the assumption of barotropic equations of state often imposed on the search of magnetic equilibria. It also supports the hypothesis that, as dissipative processes erode the stable stratification, they might destabilize previously stable magnetic field configurations, leading to their decay.

  10. Comparative study of the effects of phosphorus and boron doping in vapor-liquid-solid growth with fixed flow of silicon gas

    NASA Astrophysics Data System (ADS)

    Islam, Md. Shofiqul; Mehedi, Ibrahim Mustafa

    2016-04-01

    This work was carried out to investigate the comparative effects of phosphorus and boron doing in vapor-liquid-solid (VLS) growth. Doped Si microneedles were grown by VLS mechanism at the temperature of 700 °C or less using Au as the catalyst. VLS growth using in-situ doping with the mixed gas of Si2H6 and PH3 produced phosphorus doped n-Si microneedles at Au dot sites, whereas, the mixed gas of Si2H6 and B2H6 produced boron doped p-Si microneedles. The variation of growth rate, diameter, resistivity, impurity concentration and carrier (electron, hole) mobility of these n-Si and p-Si microneeedles were investigated and compared with the variation of dopant gas (PH3 or B2H6) flow, with a fixed flow of Si gas (Si2H6). This comparative study shall be helpful while fabricating devices by growing n-Si and p-Si microneedles one above another by multistep (2-step or 3-step) VLS growth.

  11. Fabrication and electrical characterization of homo- and hetero-structure Si/SiGe nanowire Tunnel Field Effect Transistor grown by vapor-liquid-solid mechanism

    NASA Astrophysics Data System (ADS)

    Brouzet, V.; Salem, B.; Periwal, P.; Alcotte, R.; Chouchane, F.; Bassani, F.; Baron, T.; Ghibaudo, G.

    2016-04-01

    We demonstrate the fabrication and electrical characterization of Ω -gate Tunnel Field Effect Transistors (TFET) based on p-Si/i-Si/n+Si0.7Ge0.3 heterostructure nanowires grown by Chemical Vapor Deposition (CVD) using the vapor-liquid-solid (VLS) mechanism. The electrical performances of the p-Si/i-Si/n+Si0.7Ge0.3 heterostructure TFET device are presented and compared to Si and Si0.7Ge0.3 homostructure nanowire TFETs. We observe an improvement of the electrical performances of TFET with p-Si/i-Si/n+Si0.7Ge0.3 heterostructure nanowire (HT NW). The optimized devices present an Ion current of about 245 nA at VDS = -0.5 V and VGS = -3 V with a subthreshold swing around 135 mV/dec. Finally, we show that the electrical results are in good agreement with numerical simulation using Kane's Band-to-Band Tunneling model.

  12. Vapor-liquid-solid growth route to AlN nanowires on Au-coated Si substrate by direct nitridation of Al powder

    NASA Astrophysics Data System (ADS)

    Yu, Leshu; Lv, Yingying; Zhang, Xiaolan; Zhang, Yiyue; Zou, Ruyi; Zhang, Fan

    2011-11-01

    In the past several decades vapor-liquid-solid (VLS) growth mechanism has been used for constructing one dimensional (1D) AlN nanostructures though the clear observation of metallic catalyst particles on top of individual 1D nanostructure is rare. Using Au thin film on Si substrate as metallic catalyst, fine AlN nanowires were grown through the nitridation of Al powder in this study. The systematic characterizations including scanning electron microscopy (SEM), transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDX) have confirmed the existence of metallic catalyst particles on the top of each AlN nanowire. Therefore the AlN nanowires growth is indeed accomplished via VLS process. The VLS-generated conditions including thickness of Au film and reaction temperature were also explored for the growth of AlN nanowires. Incidentally some other AlN nanostructures such as faceted cross-sectional nanorods, nanobelt and nanocomb were also obtained via vapor-solid growth mechanism on the Si substrate.

  13. High and low pressure phase equilibria of a mildly alkalic lava from the 1965 Surtsey eruption: Implications for the evolution of mildly alkalic and transitional basalts in the south-eastern propagating rift zone of Iceland.

    NASA Astrophysics Data System (ADS)

    Thy, P.

    1991-01-01

    The south-eastern propagating rift zone of Iceland shows a progression from tholeiitic, to transitional, and mildly alkalic basalts going toward the front of the propagator. A petrogenetic model has been formulated based on low and high pressure melting experiments. The evolution of the magmas behind the front of the propagating rift is dominated by near surface processes (e.g., Katla and Hekla volcanic systems). Compared with the one atmosphere liquid line of descent, the Vestmannaeyjar lavas, erupted at the front of the propagating rift, have systematically higher Al 2O 3 and Na 2O contents consistent with the experimentally determined effects of high pressure, Labradoritic plagioclase megacrysts, which occur in the early phase of the Surtsey eruption at the front of the propagator, are consistent with the predicted effect of high pressure on plagioclase composition. On the other hand, augites similar to those of the high pressure experiments are unknown among the phenocryst and xenolith assemblages of the Vestmannaeyjar lavas (and other Icelandic lavas). Petrographic evidence points toward a high water content in the evolved lavas of the Vestmannaeyjar. A relatively high water activity and high pressure in the magma chambers at the front of the propagator could have caused a significant suppression of the liquids temperature, in particular for plagioclase. Seismic and magnetotelluric evidence suggest that magma chambers behind the propagating front occur at the depth equivalent to 2-3 kbar of pressure. At the front, magma chambers have been located by geophysical evidence at significantly greater depths equivalent to 3-8 kbar. The lavas erupted at the front of the propagator are located to the alkalic side of the thermal divide and, therefore, can be expected to evolve toward nepheline saturation under slightly hydrous conditions. The most evolved of these lavas are of ferrobasaltic compositions and may be saturated with augite. The lavas erupted behind the

  14. Chemical potentials and phase equilibria of Lennard-Jones mixtures: a self-consistent integral equation approach.

    PubMed

    Wilson, D Scott; Lee, Lloyd L

    2005-07-22

    We explore the vapor-liquid phase behavior of binary mixtures of Lennard-Jones-type molecules where one component is supercritical, given the system temperature. We apply the self-consistency approach to the Ornstein-Zernike integral equations to obtain the correlation functions. The consistency checks include not only thermodynamic consistencies (pressure consistency and Gibbs-Duhem consistency), but also pointwise consistencies, such as the zero-separation theorems on the cavity functions. The consistencies are enforced via the bridge functions in the closure which contain adjustable parameters. The full solution requires the values of not only the monomer chemical potentials, but also the dimer chemical potentials present in the zero-separation theorems. These are evaluated by the direct chemical-potential formula [L. L. Lee, J. Chem. Phys. 97, 8606 (1992)] that does not require temperature nor density integration. In order to assess the integral equation accuracy, molecular-dynamics simulations are carried out alongside the states studied. The integral equation results compare well with simulation data. In phase calculations, it is important to have pressure consistency and valid chemical potentials, since the matching of phase boundaries requires the equality of the pressures and chemical potentials of both the liquid and vapor phases. The mixtures studied are methane-type and pentane-type molecules, both characterized by effective Lennard-Jones potentials. Calculations on one isotherm show that the integral equation approach yields valid answers as compared with the experimental data of Sage and Lacey. To study vapor-liquid phase behavior, it is necessary to use consistent theories; any inconsistencies, especially in pressure, will vitiate the phase boundary calculations.

  15. On the Possible Equilibria in a Configuration of the Type of a Diffuse Pinch

    SciTech Connect

    Siemon, R.E.; Ryutov, D.

    1999-06-09

    Consider an axisymmetric equilibrium in a configuration where the current density j has only r and z components, and the magnetic field, accordingly, has only the {var_phi} component. Such configurations are of interest for magnetized target fusion (MTF) [1]: they include a simple diffuse Z pinch configuration and a MAGO configuration. Both can be, in principle, imploded by conducting shells to create a plasma with fusion-grade parameters. To be of interest for fusion, these configurations have to provide MHD equilibria acceptable from the viewpoint of confinement requirements. In the present note the authors analyze possible equilibria and show that only equilibria where the plasma pressure is a function of a radial coordinate (no axial dependence) are possible. A framework for such an analysis is outlined, e.g., in Shafranov's survey in ``Reviews of Plasma Physics''. In an arbitrary geometry the analysis may be quite cumbersome. What the authors show here is, that in the geometry of the type of an axisymmetric Z pinch equilibrium analysis is reduced to a set of simple algebraic relations, and allows one to come to very robust and reliable conclusions with regard to the possible equilibria.

  16. Fixed boundary toroidal plasma equilibria with toroidal flows

    NASA Astrophysics Data System (ADS)

    Hu, Yanqiang; Hu, Yemin; Xiang, Nong

    2016-04-01

    The fixed boundary toroidal plasma equilibria with toroidal flows are investigated by solving the modified Grad-Shafranov equation numerically in the cylindrical coordinate system. For normal equilibrium configurations with geometry and profiles similar to usual tokamaks with no flow, it is found that the effect of flow is to lead to an outward shift of the magnetic flux surfaces, together with the profiles of pressure, and mass and current densities. The shifts could become significant when the toroidal flow Mach number exceeds 0.5. For non-conventional current profiles, even for the usual tokamak geometry, novel current reversal equilibrium configurations may result, sometimes with changed topology in the poloidal flux function. This change in the topology of plasma equilibrium can be attributed to the large toroidal flow. The computed results may correspond to situations of intense tangential injection during the low toroidal current phase in expected experimental situations.

  17. SOME CONSEQUENCES OF THE THEORY OF MEMBRANE EQUILIBRIA

    PubMed Central

    Hitchcock, David I.

    1925-01-01

    In applying Donnan's theory of membrane equilibria to systems where the non-diffusible ion is furnished by a weak acid, base, or ampholyte, certain new relations have been derived. Equations have been deduced which give the ion ratio and the apparent osmotic pressure as functions of the concentration and ionization constant of the weak electrolyte, and of the hydrogen ion concentration in its solution. The conditions for maximum values of these two properties have been formulated. It is pointed out that the progressive addition of acid to a system containing a non-diffusible weak base should not cause the value of the membrane potential to rise, pass through a maximum, and fall, but should only cause it to diminish. It is shown that the theory predicts slight differences in the effect of salts on the ion ratio in such systems, the effect increasing with the valence of the cation. PMID:19872236

  18. Thermodynamic calculations in the system CH4-H2O and methane hydrate phase equilibria

    USGS Publications Warehouse

    Circone, S.; Kirby, S.H.; Stern, L.A.

    2006-01-01

    Using the Gibbs function of reaction, equilibrium pressure, temperature conditions for the formation of methane clathrate hydrate have been calculated from the thermodynamic properties of phases in the system CH4-H 2O. The thermodynamic model accurately reproduces the published phase-equilibria data to within ??2 K of the observed equilibrium boundaries in the range 0.08-117 MPa and 190-307 K. The model also provides an estimate of the third-law entropy of methane hydrate at 273.15 K, 0.1 MPa of 56.2 J mol-1 K-1 for 1/n CH4??H 2O, where n is the hydrate number. Agreement between the calculated and published phase-equilibria data is optimized when the hydrate composition is fixed and independent of the pressure and temperature for the conditions modeled. ?? 2006 American Chemical Society.

  19. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces.

    PubMed

    Ghobadi, Ahmadreza F; Elliott, J Richard

    2014-07-14

    In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of "statistical associating fluid theory" that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH2 and CH3 and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory reproduces the

  20. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Ghobadi, Ahmadreza F.; Elliott, J. Richard

    2014-07-01

    In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of "statistical associating fluid theory" that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH2 and CH3 and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ˜2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ˜1% from simulation data while the theory reproduces the excess

  1. Measurement of vapor/liquid distributions in a binary-component fuel spray using laser imaging of droplet scattering and vapor absorption

    NASA Astrophysics Data System (ADS)

    Li, Shiyan; Zhang, Yuyin; Wu, Shenqi; Xu, Bin

    2014-08-01

    Fuel volatility has a great effect on its evaporation processes and the mixture formation and thus combustion and emissions formation processes in internal combustion engines. To date, however, instead of the actual gasoline or diesel fuel, many researchers have been using single-component fuel in their studies, because the composition of the former is too complicated to understand the real physics behind the evaporation and combustion characteristics. Several research groups have reported their results on droplets evaporation in a spray of multi-component fuel, carried out both numerically and experimentally. However, there are plenty of difficulties in quantitative determination of vapor concentration and droplet distributions of each component in a multicomponent fuel spray. In this study, to determine the vapor phase concentration and droplet distributions in an evaporating binary component fuel spray, a laser diagnostics based on laser extinction by droplet scattering and vapor absorption was developed. In practice, measurements of the vapor concentration distributions of the lower (n-tridencane) and higher (n-octane) volatility components in the binary component fuel sprays have been carried out at ambient temperatures of 473K and 573K, by substituting p-xylene for noctane or α-methylnaphthalene for n-tridecane. p-Xylene and α-methylnaphthalene were selected as the substitutes is because they have strong absorption band near 266nm and transparent near 532nm and, their thermo-physical properties are similar to those of the original component. As a demonstration experiment, vapor/liquid distribution of the lower boiling point (LBP) and higher boiling point (HBP) components in the binary component fuel spray have been obtained.

  2. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

    SciTech Connect

    Ghobadi, Ahmadreza F.; Elliott, J. Richard

    2014-07-14

    In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory

  3. The non-Newtonian heat and mass transport of He 2 in porous media used for vapor-liquid phase separation. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.

    1985-01-01

    This investigation of vapor-liquid phase separation (VLPS) of He 2 is related to long-term storage of cryogenic liquid. The VLPS system utilizes porous plugs in order to generate thermomechanical (thermo-osmotic) force which in turn prevents liquid from flowing out of the cryo-vessel (e.g., Infrared Astronomical Satellite). An apparatus was built and VLPS data were collected for a 2 and a 10 micrometer sintered stainless steel plug and a 5 to 15 micrometer sintered bronze plug. The VLPS data obtained at high temperature were in the nonlinear turbulent regime. At low temperature, the Stokes regime was approached. A turbulent flow model was developed, which provides a phenomenological description of the VLPS data. According to the model, most of the phase separation data are in the turbulent regime. The model is based on concepts of the Gorter-Mellink transport involving the mutual friction known from the zero net mass flow (ZNMF) studies. The latter had to be modified to obtain agreement with the present experimental VLPS evidence. In contrast to the well-known ZNMF mode, the VLPS results require a geometry dependent constant (Gorter-Mellink constant). A theoretical interpretation of the phenomenological equation for the VLPS data obtained, is based on modelling of the dynamics of quantized vortices proposed by Vinen. In extending Vinen's model to the VLPS transport of He 2 in porous media, a correlation between the K*(GM) and K(p) was obtained which permits an interpretation of the present findings. As K(p) is crucial, various methods were introduced to measure the permeability of the porous media at low temperatures. Good agreement was found between the room temperature and the low temperature K(p)-value of the plugs.

  4. Self-organized criticality and punctuated equilibria

    NASA Astrophysics Data System (ADS)

    Bak, Per; Boettcher, Stefan

    1997-02-01

    Many natural phenomena evolve intermittently, with periods of tranquillity interrupted by bursts of activity, rather than following a smooth gradual path. Examples include earthquakes, volcanic eruptions, solar flares, gamma-ray bursts, and biological evolution. Stephen Jay Gould and Niles Eldredge have coined the term “punctuated equilibria” for this behavior. We argue that punctuated equilibria reflects the tendency of dynamical systems to evolve towards a critical state, and review recent work on simple models. A good metaphoric picture is one where the systems are temporarily trapped in valleys of deformable, interacting landscapes. Similarities with spin glasses are pointed out. Punctuated equilibria are essential for the emergence of complex phenomena. The periods of stasis allow the system to remember its past history; yet the intermittent events permit further change.

  5. Erratum: "A new equation of state of a flexible-chain polyelectrolyte solution: Phase equilibria and osmotic pressure in the salt-free case" [J. Chem. Phys. 142, 174901 (2015)

    NASA Astrophysics Data System (ADS)

    Budkov, Yu. A.; Kolesnikov, A. L.; Georgi, N.; Nogovitsyn, E. A.; Kiselev, M. G.

    2015-11-01

    We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and predict a liquid-liquid phase separation induced by a strong correlation attraction. As a reference system we choose a set of two subsystems - charged macromolecules immersed in a structureless oppositely charged background created by counterions (polymer one component plasma) and counterions immersed in oppositely charged background created by polymer chains (hard-core one component plasma). We calculate the excess free energy of polymer one component plasma in the framework of Modified Random Phase Approximation, whereas a contribution of charge densities fluctuations of neutralizing backgrounds we evaluate at the level of Gaussian approximation. We show that our theory is in a very good agreement with the results of Monte-Carlo and MD simulations for critical parameters of liquid-liquid phase separation and osmotic pressure in a wide range of monomer concentration above the critical point, respectively.

  6. Symmetry breaking of quasihelical stellarator equilibria

    SciTech Connect

    Weening, R.H. )

    1993-04-01

    A mean-field Ohm's law is used to determine the effects of the bootstrap current on quasihelically symmetric stellarator equilibria. The Ohm's law leads to the conclusion that the effects of the bootstrap current break the quasihelical stellarator symmetry at second order in an inverse aspect ratio expansion of the magnetic field strength. The level of symmetry breaking suggests that good approximations to quasihelical stellarator fusion reactors may not be attainable.

  7. Magnetohydrodynamic equilibria with incompressible flows: Symmetry approach

    SciTech Connect

    Cicogna, G.; Pegoraro, F.

    2015-02-15

    We identify and discuss a family of azimuthally symmetric, incompressible, magnetohydrodynamic plasma equilibria with poloidal and toroidal flows in terms of solutions of the Generalized Grad Shafranov (GGS) equation. These solutions are derived by exploiting the incompressibility assumption, in order to rewrite the GGS equation in terms of a different dependent variable, and the continuous Lie symmetry properties of the resulting equation and, in particular, a special type of “weak” symmetries.

  8. ON MAGNETIC EQUILIBRIA IN BAROTROPIC STARS

    SciTech Connect

    Armaza, Cristóbal; Reisenegger, Andreas; Valdivia, Juan Alejandro

    2015-04-01

    Upper main-sequence stars, white dwarfs, and neutron stars are known to possess stable, large-scale magnetic fields. Numerical works have confirmed that stable magnetohydrodynamic equilibria can exist in non-barotropic, stably stratified stars. On the other hand, it is unclear whether stable equilibria are possible in barotropic stars, although the existing evidence suggests that they are all unstable. This work aims to construct barotropic equilibria in order to study their properties, as a first step to test their stability. We have assumed that the star is a perfectly conducting, axially symmetric fluid, allowing for both poloidal and toroidal components of the magnetic field. In addition, we made the astrophysically justified assumption that the magnetic force has a negligible influence on the fluid structure, in which case the equilibrium is governed by the Grad–Shafranov equation, involving two arbitrary functions of the poloidal flux. We built a numerical code to solve this equation, allowing for an arbitrary prescription for these functions. Taking particularly simple, but physically reasonable choices for these functions with a couple of adjustable parameters, all of the equilibria found present only a small (≲10%) fraction of the magnetic energy stored in the toroidal component, confirming previous results. We developed an analytical model in order to study in more detail the behavior of the magnetic energy over the full range of parameters. The model confirms that the toroidal fraction of the energy and the ratio of toroidal to poloidal flux are bounded from above for the whole range of parameters.

  9. Relative Equilibria in Continuous Stellar Dynamics

    NASA Astrophysics Data System (ADS)

    Campos, Juan; Del Pino, Manuel; Dolbeault, Jean

    2010-12-01

    We study a three dimensional continuous model of gravitating matter rotating at constant angular velocity. In the rotating reference frame, by a finite dimensional reduction, we prove the existence of non-radial stationary solutions whose supports are made of an arbitrarily large number of disjoint compact sets, in the low angular velocity and large scale limit. At first order, the solutions behave like point particles, thus making the link with the relative equilibria in N-body dynamics.

  10. Close relative equilibria of identical point vortices

    NASA Astrophysics Data System (ADS)

    Dirksen, Tobias; Aref, Hassan

    2011-11-01

    Via numerical solution of the classical problem of relative equilibria for identical point vortices on the unbounded plane we have found configurations that are very close to the analytically known, centered, symmetrically arranged, nested equilateral triangles. Numerical solutions of this kind were found for 3 n + 1 vortices, where n = 2 , 3 , ... , 30 . A sufficient, although apparently not necessary, condition for this phenomenon of close solutions is that the ``core'' of the configuration is marginally stable, as occurs for a central vortex surrounded by an equilateral triangle. The open, regular heptagon also has this property, and new relative equilibria close to the nested, symmetrically arranged, regular heptagons have been found. The centered regular nonagon is also marginally stable. Again, a new family of close relative equilibria has been found. The closest relative equilibrium pairs occur, however, for symmetrically nested equilateral triangles. The numerical evidence is surveyed and related recent work mentioned. A Letter in Physics of Fluids 23 (2011) 051706 is available. Supported in part by the Danish National Research Foundation through a Niels Bohr visiting professorship.

  11. Four motional invariants in axisymmetric tori equilibria

    SciTech Connect

    A ring gren, O.; Moiseenko, V.E.

    2006-05-15

    In addition to the standard set ({epsilon},{mu},p{sub {phi}}) of three invariants in axisymmetric tori, there exists a fourth independent radial drift invariant I{sub r}. For confined particles, the net radial drift has to be zero, whereby the drift orbit average I{sub r}= of the gyro center radial Clebsch coordinate is constant. To lowest order in the banana width, the radial invariant is the gyro center radial coordinate r{sub 0}(x,v), and to this order the gyro center moves on a magnetic flux surface. The gyro center orbit projected on the (r,z) plane determines the radial invariant and first order banana width corrections to I{sub r} are calculated. The radial drift invariant exists for trapped as well as passing particles. The new invariant is applied to construct Vlasov equilibria, where the magnetic field satisfies a generalized Grad-Shafranov equation with a poloidal plasma current and a bridge to ideal magnetohydrodynamic equilibria is found. For equilibria with sufficiently small banana widths and radial drift excursions, the approximation I{sub r}{approx_equal}r{sub 0}(x,v) can be used for the equilibrium state.

  12. Finding plasma equilibria with magnetic islands

    SciTech Connect

    Miller, G.; Faber, V.; White A.B. Jr.

    1988-12-01

    The traditional method of solving the helically symmetric plasma equilibrium equation, of the form L(G) = F(G, r) where L is an elliptic linear operator, has been the simple iteration L(G/sup n//sup +1/) = F(G/sup n/, r). A model of a Tokomak equilibrium is constructed and used to illustrate the divergence of the simple iteration for plasma equilibria with magnetic islands. Although the problem of equilibria with magnetic islands is two dimensional, for small islands the numerical stability of the simple iteration may be analyzed using a one-dimensional equation similar to the linearized equilibrium equation used to analyze physical (resistive) instability. This analysis is used to prove that any equilibria of the Tokamak type with small islands cannot be obtained by the simple iteration and to illustrate the superlinear convergence of Newton's method on these problems. The implementation of Newton's method is discussed and examples are given. copyright 1988 Academic Press, Inc.

  13. Liquid-vapor phase equilibria and the thermodynamic properties of 2-methylpropanol- n-alkyl propanoate solutions

    NASA Astrophysics Data System (ADS)

    Suntsov, Yu. K.; Goryunov, V. A.; Chuikov, A. M.; Meshcheryakov, A. V.

    2016-08-01

    The boiling points of solutions of five binary systems are measured via ebulliometry in the pressure range of 2.05-103.3 kPa. Equilibrium vapor phase compositions, the values of the excess Gibbs energies, enthalpies, and entropies of solution of these systems are calculated. Patterns in the changes of phase equilibria and thermodynamic properties of solutions are established, depending on the compositions and temperatures of the systems. Liquid-vapor equilibria in the systems are described using the equations of Wilson and the NRTL (Non-Random Two-Liquid Model).

  14. A Magnetic Diagnostic Code for 3D Fusion Equilibria

    SciTech Connect

    Samuel A. Lazerson, S. Sakakibara and Y. Suzuki

    2013-03-12

    A synthetic magnetic diagnostics code for fusion equilibria is presented. This code calculates the response of various magnetic diagnostics to the equilibria produced by the VMEC and PIES codes. This allows for treatment of equilibria with both good nested flux surfaces and those with stochastic regions. DIAGNO v2.0 builds upon previous codes through the implementation of a virtual casing principle. The code is validated against a vacuum shot on the Large Helical Device (LHD) where the vertical field was ramped. As an exercise of the code, the diagnostic response for various equilibria are calculated on the LHD.

  15. A Magnetic Diagnostic Code for 3D Fusion Equilibria

    SciTech Connect

    Samuel Aaron Lazerson

    2012-07-27

    A synthetic magnetic diagnostics code for fusion equilibria is presented. This code calculates the response of various magnetic diagnostics to the equilibria produced by the VMEC and PIES codes. This allows for treatment of equilibria with both good nested flux surfaces and those with stochastic regions. DIAGNO v2.0 builds upon previous codes through the implementation of a virtual casing principle. The codes is validated against a vacuum shot on the Large Helical Device where the vertical field was ramped. As an exercise of the code, the diagnostic response for various equilibria are calculated on the Large Helical Device (LHD).

  16. Metamorphism and partial melting of ordinary chondrites: Calculated phase equilibria

    NASA Astrophysics Data System (ADS)

    Johnson, T. E.; Benedix, G. K.; Bland, P. A.

    2016-01-01

    Constraining the metamorphic pressures (P) and temperatures (T) recorded by meteorites is key to understanding the size and thermal history of their asteroid parent bodies. New thermodynamic models calibrated to very low P for minerals and melt in terrestrial mantle peridotite permit quantitative investigation of high-T metamorphism in ordinary chondrites using phase equilibria modelling. Isochemical P-T phase diagrams based on the average composition of H, L and LL chondrite falls and contoured for the composition and abundance of olivine, ortho- and clinopyroxene, plagioclase and chromite provide a good match with values measured in so-called equilibrated (petrologic type 4-6) samples. Some compositional variables, in particular Al in orthopyroxene and Na in clinopyroxene, exhibit a strong pressure dependence when considered over a range of several kilobars, providing a means of recognising meteorites derived from the cores of asteroids with radii of several hundred kilometres, if such bodies existed at that time. At the low pressures (<1 kbar) that typify thermal metamorphism, several compositional variables are good thermometers. Although those based on Fe-Mg exchange are likely to have been reset during slow cooling, those based on coupled substitution, in particular Ca and Al in orthopyroxene and Na in clinopyroxene, are less susceptible to retrograde diffusion and are potentially more faithful recorders of peak conditions. The intersection of isopleths of these variables may allow pressures to be quantified, even at low P, permitting constraints on the minimum size of parent asteroid bodies. The phase diagrams predict the onset of partial melting at 1050-1100 °C by incongruent reactions consuming plagioclase, clinopyroxene and orthopyroxene, whose compositions change abruptly as melting proceeds. These predictions match natural observations well and support the view that type 7 chondrites represent a suprasolidus continuation of the established petrologic

  17. Phase relations in the system NaCl-KCl-H2O: IV. Differential thermal analysis of the sylvite liquidus in the KCl-H2O binary, the liquidus in the NaCl-KCl-H2O ternary, and the solidus in the NaCl-KCl binary to 2 kb pressure, and a summary of experimental data for thermodynamic-PTX analysis of solid-liquid equilibria at elevated P-T conditions

    USGS Publications Warehouse

    Chou, I.-Ming; Sterner, S.M.; Pitzer, Kenneth S.

    1992-01-01

    The sylvite liquidus in the binary system KCl-H2O and the liquidus in the ternary system NaCl-KCl-H2O were determined by using isobaric differential thermal analysis (DTA) cooling scans at pressures up to 2 kbars. Sylvite solubilities along the three-phase curve in the binary system KCl-H2O were obtained by the intersection of sylvite-liquidus isopleths with the three-phase curve in a P-T plot. These solubility data can be represented by the equation Wt.% KCl (??0.2) = 12.19 + 0.1557T - 5.4071 ?? 10-5 T2, where 400 ??? T ??? 770??C. These data are consistent with previous experimental observations. The solidus in the binary system NaCl-KCl was determined by using isobaric DTA heating scans at pressures up to 2 kbars. Using these liquidus and solidus data and other published information, a thermodynamic-PTX analysis of solid-liquid equilibria at high pressures and temperatures for the ternary system has been performed and is presented in an accompanying paper (Part V of this series). However, all experimental liquidus, solidus, and solvus data used in this analysis are summarized in this report (Part IV) and they are compared with the calculated values based on the analysis. ?? 1992.

  18. From one-dimensional fields to Vlasov equilibria: Theory and application of Hermite polynomials

    NASA Astrophysics Data System (ADS)

    Allanson, Oliver; Neukirch, Thomas; Troscheit, Sascha; Wilson, Fiona

    2016-06-01

    We consider the theory and application of a solution method for the inverse problem in collisionless equilibria, namely that of calculating a Vlasov-Maxwell equilibrium for a given macroscopic (fluid) equilibrium. Using Jeans' theorem, the equilibrium distribution functions are expressed as functions of the constants of motion, in the form of a Maxwellian multiplied by an unknown function of the canonical momenta. In this case it is possible to reduce the inverse problem to inverting Weierstrass transforms, which we achieve by using expansions over Hermite polynomials. A sufficient condition on the pressure tensor is found which guarantees the convergence and the boundedness of the candidate solution, when satisfied. This condition is obtained by elementary means, and it is clear how to put it into practice. We also argue that for a given pressure tensor for which our method applies, there always exists a positive distribution function solution for a sufficiently magnetised plasma. Illustrative examples of the use of this method with both force-free and non-force-free macroscopic equilibria are presented, including the full verification of a recently derived distribution function for the force-free Harris sheet (Allanson et al., Phys. Plasmas, vol. 22 (10), 2015, 102116). In the effort to model equilibria with lower values of the plasma β, solutions for the same macroscopic equilibrium in a new gauge are calculated, with numerical results presented for β_{pl}=0.05.

  19. Tokamak equilibria with toroidal-current reversal in the plasma core consistent with experimental data.

    PubMed

    Rodrigues, Paulo; Bizarro, João P S

    2007-09-21

    For the first time, tokamak equilibria with negative toroidal current flowing in the plasma core are computed consistently with available measurements from typical current-hole discharges. The equilibrium reconstruction, which leads to non-nested configurations where a system of axisymmetric magnetic islands unfolds, yields an overall good agreement between the computed and experimental plasma-pressure profiles, together with an excellent fit to motional-Stark-effect data. Therefore, considering the accuracy limits of present-day experimental results, care must be exercised when ruling out the existence of tokamak equilibria with central toroidal-current reversal, particularly if relying on reconstruction tools that cannot cope with non-nested configurations. PMID:17930511

  20. A nonvariational code for calculating three-dimensional MHD (magnetohydrodynamic) equilibria

    SciTech Connect

    Greenside, H.S.; Reiman, A.H.; Salas, A.

    1987-09-01

    Details are presented of the PIES code, which uses a nonvariational algorithm for calculating fully three-dimensional MHD equilibria. The MHD equilibrium equations are directly iterated in special coordinates to find self-consistent currents and magnetic fields for given pressure and current profiles and for a given outermost magnetic surface. Three important advantages of this approach over previous methods are the ease with which net current profiles can be imposed, the explicit treatment of resonances, and the ability to handle magnetic islands and stochastic field lines. The convergence properties of the code are studied for several axisymmetric and nonaxisymmetric finite-..beta.. equilibria that have magnetic surfaces. 36 refs., 14 figs., 3 tabs.

  1. Two-dimensional nonlinear cylindrical equilibria with reversed magnetic shear and sheared flow

    NASA Astrophysics Data System (ADS)

    Kuiroukidis, Ap; Throumoulopoulos, G. N.; Throumoulopoulos

    2014-02-01

    Nonlinear translational symmetric equilibria with up to quartic flux terms in free functions, reversed magnetic shear, and sheared flow are constructed in two ways: (i) quasi-analytically by an ansatz, which reduces the pertinent generalized Grad-Shafranov equation to a set of ordinary differential equations and algebraic constraints which is then solved numerically, and (ii) completely numerically by prescribing analytically a boundary having an X-point. This latter case presented in Sec. 4 is relevant to the International Thermonuclear Experimental Reactor project. The equilibrium characteristics are then examined by means of pressure, safety factor, current density, and electric field. For flows parallel to the magnetic field, the stability of the equilibria constructed is also examined by applying a sufficient condition. It turns out that the equilibrium nonlinearity has a stabilizing impact, which is slightly enhanced by the sheared flow. In addition, the results indicate that the stability is affected by the up-down asymmetry.

  2. Discovering the Thermodynamics of Simultaneous Equilibria: An Entropy Analysis Activity Involving Consecutive Equilibria

    ERIC Educational Resources Information Center

    Bindel, Thomas H.

    2007-01-01

    An activity is presented in which the thermodynamics of simultaneous, consecutive equilibria are explored. The activity is appropriate for second-year high school or AP chemistry. Students discover that a reactant-favored (entropy-diminishing or endergonic) reaction can be caused to happen if it is coupled with a product-favored reaction of…

  3. Hydrolysis of iodine: equilibria at high temperatures

    SciTech Connect

    Palmer, D.A.; Ramette, R.W.; Mesmer, R.E.

    1984-01-01

    The hydrolysis (or disproportionation) of molecular iodine to form iodate and iodide ions has been studied by emf measurements over the temperature range, 3.8/sup 0/ to 209.0/sup 0/C. The interpretation of these results required a knowledge of the formation constant for triiodide ion and the acid dissociation constant of iodic acid, both of which were measured as a function of temperature. The resulting thermodynamic data have been incorporated into a general computer model describing the hydrolysis equilibria of iodine as a function of initial concentration, pH and temperature.

  4. Metal biosorption equilibria in a ternary system

    SciTech Connect

    Chong, K.H.; Volesky, B.

    1996-03-20

    Equilibrium metal uptake performance of a biosorbent prepared from Ascophyllum nodosum seaweed biomass was studied using aqueous solutions containing copper, cadmium, and zinc ions in binary and ternary mixtures. Triangular equilibrium diagrams can graphically represent all the ternary equilibrium sorption data. Application of the multicomponent Langmuir model to describe the three-metal system revealed its nonideal characteristics, whereby the value of apparent dissociation constants for the respective metals differed for each system. This restricted the prediction of the ternary equilibria from the binary systems. However, some predictions of the ternary system behavior from the model were consistent with experimental data and with conclusions postulated from the three possible binary subsystems.

  5. Demonstrating the Possibility of Pareto Inferior Nash Equilibria.

    ERIC Educational Resources Information Center

    Vriend, Nicolaas J.

    2000-01-01

    Describes a classroom game that demonstrates to students that equilibria can occur naturally in order to encourage students to take unreasonable equilibria more seriously. Discusses the game, how to organize it in the classroom for a game theory course, and the results. (CMK)

  6. Grand-canonical Monte Carlo method for Donnan equilibria.

    PubMed

    Barr, S A; Panagiotopoulos, A Z

    2012-07-01

    We present a method that enables the direct simulation of Donnan equilibria. The method is based on a grand-canonical Monte Carlo scheme that properly accounts for the unequal partitioning of small ions on the two sides of a semipermeable membrane, and can be used to determine the Donnan electrochemical potential, osmotic pressure, and other system properties. Positive and negative ions are considered separately in the grand-canonical moves. This violates instantaneous charge neutrality, which is usually considered a prerequisite for simulations using the Ewald sum to compute the long-range charge-charge interactions. In this work, we show that if the system is neutral only in an average sense, it is still possible to get reliable results in grand-canonical simulations of electrolytes performed with Ewald summation of electrostatic interactions. We compare our Donnan method with a theory that accounts for differential partitioning of the salt, and find excellent agreement for the electrochemical potential, the osmotic pressure, and the salt concentrations on the two sides. We also compare our method with experimental results for a system of charged colloids confined by a semipermeable membrane and to a constant-NVT simulation method, which does not account for salt partitioning. Our results for the Donnan potential are much closer to the experimental results than the constant-NVT method, highlighting the important effect of salt partitioning on the Donnan potential. PMID:23005559

  7. Spontaneous Decay of Periodic Magnetostatic Equilibria.

    PubMed

    East, William E; Zrake, Jonathan; Yuan, Yajie; Blandford, Roger D

    2015-08-28

    In order to understand the conditions that lead to a highly magnetized, relativistic plasma becoming unstable, and in such cases how the plasma evolves, we study a prototypical class of magnetostatic equilibria in which the magnetic field satisfies ∇×B=αB, where α is spatially uniform, on a periodic domain. Using numerical solutions, we show that generic examples of such equilibria are unstable to ideal modes (including incompressible ones), which are marked by exponential growth in the linear phase. We characterize the unstable mode, showing how it can be understood in terms of merging magnetic and current structures, and explicitly demonstrate its instability using the energy principle. Following the nonlinear evolution of these solutions, we find that they rapidly develop regions with relativistic velocities and electric fields of comparable magnitude to the magnetic field, liberating magnetic energy on dynamical time scales and eventually settling into a configuration with the largest allowable wavelength. These properties make such solutions a promising setting for exploring the mechanisms behind extreme cosmic sources of gamma rays. PMID:26371660

  8. Nonambipolar Transport and Torque in Perturbed Equilibria

    NASA Astrophysics Data System (ADS)

    Logan, N. C.; Park, J.-K.; Wang, Z. R.; Berkery, J. W.; Kim, K.; Menard, J. E.

    2013-10-01

    A new Perturbed Equilibrium Nonambipolar Transport (PENT) code has been developed to calculate the neoclassical toroidal torque from radial current composed of both passing and trapped particles in perturbed equilibria. This presentation outlines the physics approach used in the development of the PENT code, with emphasis on the effects of retaining general aspect-ratio geometric effects. First, nonambipolar transport coefficients and corresponding neoclassical toroidal viscous (NTV) torque in perturbed equilibria are re-derived from the first order gyro-drift-kinetic equation in the ``combined-NTV'' PENT formalism. The equivalence of NTV torque and change in potential energy due to kinetic effects [J-K. Park, Phys. Plas., 2011] is then used to showcase computational challenges shared between PENT and stability codes MISK and MARS-K. Extensive comparisons to a reduced model, which makes numerous large aspect ratio approximations, are used throughout to emphasize geometry dependent physics such as pitch angle resonances. These applications make extensive use of the PENT code's native interfacing with the Ideal Perturbed Equilibrium Code (IPEC), and the combination of these codes is a key step towards an iterative solver for self-consistent perturbed equilibrium torque. Supported by US DOE contract #DE-AC02-09CH11466 and the DOE Office of Science Graduate Fellowship administered by the Oak Ridge Institute for Science & Education under contract #DE-AC05-06OR23100.

  9. On Learning Algorithms for Nash Equilibria

    NASA Astrophysics Data System (ADS)

    Daskalakis, Constantinos; Frongillo, Rafael; Papadimitriou, Christos H.; Pierrakos, George; Valiant, Gregory

    Can learning algorithms find a Nash equilibrium? This is a natural question for several reasons. Learning algorithms resemble the behavior of players in many naturally arising games, and thus results on the convergence or non-convergence properties of such dynamics may inform our understanding of the applicability of Nash equilibria as a plausible solution concept in some settings. A second reason for asking this question is in the hope of being able to prove an impossibility result, not dependent on complexity assumptions, for computing Nash equilibria via a restricted class of reasonable algorithms. In this work, we begin to answer this question by considering the dynamics of the standard multiplicative weights update learning algorithms (which are known to converge to a Nash equilibrium for zero-sum games). We revisit a 3×3 game defined by Shapley [10] in the 1950s in order to establish that fictitious play does not converge in general games. For this simple game, we show via a potential function argument that in a variety of settings the multiplicative updates algorithm impressively fails to find the unique Nash equilibrium, in that the cumulative distributions of players produced by learning dynamics actually drift away from the equilibrium.

  10. Phase equilibria for complex fluid mixtures

    SciTech Connect

    Prausnitz, J.M.

    1983-04-01

    After defining complex mixtures, attention is given to the canonical procedure used for the thermodynamics of fluid mixtures: first, we establish a suitable, idealized reference system and then we establish a perturbation (or excess function) which corrects the idealized system for real behavior. For complex mixtures containing identified components (e.g. alcohols, ketones, water) discussion is directed at possible techniques for extending to complex mixtures our conventional experience with reference systems and perturbations for simple mixtures. Possible extensions include generalization of the quasi-chemical approximation (local compositions) and superposition of chemical equilibria (association and solvation) on a physical equation of state. For complex mixtures containing unidentified components (e.g. coal-derived fluids), a possible experimental method is suggested for characterization; conventional procedures can then be used to calculate phase equilibria using the concept of pseudocomponents whose properties are given by the characterization data. Finally, as an alternative to the pseudocomponent method, a brief introduction is given to phase-equilibrium calculations using continuous thermodynamics.

  11. Spontaneous decay of periodic magnetostatic equilibria

    SciTech Connect

    East, William E.; Zrake, Jonathan; Yuan, Yajie; Blandford, Roger D.

    2015-08-28

    In order to understand the conditions which lead a highly magnetized, relativistic plasma to become unstable, and in such cases how the plasma evolves, we study a prototypical class of magnetostatic equilibria where the magnetic field satisfies ∇ x B = αB , where \\alpha is spatially uniform, on a periodic domain. Using numerical solutions we show that generic examples of such equilibria are unstable to ideal modes (including incompressible ones) which are marked by exponential growth in the linear phase. We characterize the unstable mode, showing how it can be understood in terms of merging magnetic and current structures, and explicitly demonstrate its instability using the energy principle. Following the nonlinear evolution of these solutions, we find that they rapidly develop regions with relativistic velocities and electric fields of comparable magnitude to the magnetic field, liberating magnetic energy on dynamical timescales and eventually settling into a configuration with the largest allowable wavelength. Furthermore, these properties make such solutions a promising setting for exploring the mechanisms behind extreme cosmic sources of gamma rays.

  12. Spontaneous Decay of Periodic Magnetostatic Equilibria.

    PubMed

    East, William E; Zrake, Jonathan; Yuan, Yajie; Blandford, Roger D

    2015-08-28

    In order to understand the conditions that lead to a highly magnetized, relativistic plasma becoming unstable, and in such cases how the plasma evolves, we study a prototypical class of magnetostatic equilibria in which the magnetic field satisfies ∇×B=αB, where α is spatially uniform, on a periodic domain. Using numerical solutions, we show that generic examples of such equilibria are unstable to ideal modes (including incompressible ones), which are marked by exponential growth in the linear phase. We characterize the unstable mode, showing how it can be understood in terms of merging magnetic and current structures, and explicitly demonstrate its instability using the energy principle. Following the nonlinear evolution of these solutions, we find that they rapidly develop regions with relativistic velocities and electric fields of comparable magnitude to the magnetic field, liberating magnetic energy on dynamical time scales and eventually settling into a configuration with the largest allowable wavelength. These properties make such solutions a promising setting for exploring the mechanisms behind extreme cosmic sources of gamma rays.

  13. Spontaneous decay of periodic magnetostatic equilibria

    DOE PAGESBeta

    East, William E.; Zrake, Jonathan; Yuan, Yajie; Blandford, Roger D.

    2015-08-28

    In order to understand the conditions which lead a highly magnetized, relativistic plasma to become unstable, and in such cases how the plasma evolves, we study a prototypical class of magnetostatic equilibria where the magnetic field satisfies ∇ x B = αB , where \\alpha is spatially uniform, on a periodic domain. Using numerical solutions we show that generic examples of such equilibria are unstable to ideal modes (including incompressible ones) which are marked by exponential growth in the linear phase. We characterize the unstable mode, showing how it can be understood in terms of merging magnetic and current structures,more » and explicitly demonstrate its instability using the energy principle. Following the nonlinear evolution of these solutions, we find that they rapidly develop regions with relativistic velocities and electric fields of comparable magnitude to the magnetic field, liberating magnetic energy on dynamical timescales and eventually settling into a configuration with the largest allowable wavelength. Furthermore, these properties make such solutions a promising setting for exploring the mechanisms behind extreme cosmic sources of gamma rays.« less

  14. Fluorite solubility equilibria in selected geothermal waters

    USGS Publications Warehouse

    Nordstrom, D.K.; Jenne, E.A.

    1977-01-01

    Calculation of chemical equilibria in 351 hot springs and surface waters from selected geothermal areas in the western United States indicate that the solubility of the mineral fluorite, CaF2, provides an equilibrium control on dissolved fluoride activity. Waters that are undersaturated have undergone dilution by non-thermal waters as shown by decreased conductivity and temperature values, and only 2% of the samples are supersaturated by more than the expected error. Calculations also demonstrate that simultaneous chemical equilibria between the thermal waters and calcite as well as fluorite minerals exist under a variety of conditions. Testing for fluorite solubility required a critical review of the thermodynamic data for fluorite. By applying multiple regression of a mathematical model to selected published data we have obtained revised estimates of the pK (10,96), ??Gof (-280.08 kcal/mole), ??Hof (-292.59 kcal/mole), S?? (16.39 cal/deg/mole) and CoP (16.16 cal/deg/mole) for CaF2 at 25??C and 1 atm. Association constants and reaction enthalpies for fluoride complexes with boron, calcium and iron are included in this review. The excellent agreement between the computer-based activity products and the revised pK suggests that the chemistry of geothermal waters may also be a guide to evaluating mineral solubility data where major discrepancies are evident. ?? 1977.

  15. Solvation processes in steam: Ab initio calculations of ion solvent structures and clustering equilibria

    NASA Astrophysics Data System (ADS)

    Lemke, Kono H.; Seward, Terry M.

    2008-07-01

    Reports of the high ion content of steam and low-density supercritical fluids date back to the work of Carlon [Carlon H. R. (1980) Ion content of air humidified by boiling water. J. Appl.Phys.51, 171-173], who invoked ion and neutral-water clustering as mechanism to explain why ions partition into the low-density aqueous phase. Mass spectrometric, vibrational spectroscopic measurements and quantum chemical calculations have refined this concept by proposing strongly bound ion-solvent aggregates and water clusters such as Eigen- and Zundel-type proton clusters H 3O +·(H 2O) m and the more weakly bound water oligomers (H 2O) m. The extent to which these clusters affect fluid chemistry is determined by their abundance, however, little is known regarding the stability of such moieties in natural low-density high-temperature fluids. Here we report results from quantum chemical calculations using chemical-accuracy multi-level G3 (Curtiss-Pople) and CBS-Q theory (Peterson) to address this question. In particular, we have investigated the cluster structures and clustering equilibria for the ions HO·(HO)m(HS)n,NH4+·(HO)m(HS)n and H 3S +·(H 2O) m(H 2S) n, where m ⩽ 6 and n ⩽ 4, at 300-1000 K and 1 bar as well as under vapor-liquid equilibrium conditions between 300 and 646 K. We find that incremental hydration enthalpies and entropies derived from van't Hoff analyses for the attachment of H 2O and H 2S onto H 3O +, NH4+ and H 3S + are in excellent agreement with experimental values and that the addition of water to all three ions is energetically more favorable than solvation by H 2S. As clusters grow in size, the energetic trends of cluster hydration begin to reflect those for bulk H 2O liquids, i.e. calculated hydration enthalpies and entropies approach values characteristic of the condensation of bulk water (Δ Ho = -44.0 kJ mol -1, Δ So = -118.8 J K mol -1). Water and hydrogen sulfide cluster calculations at higher temperatures indicate that a significant

  16. Axi-symmetric Gravitational MHD Equilibria in the Presence of Plasma Rotation

    SciTech Connect

    Cremaschini, C.; Beklemishev, A.; Miller, J.; Tessarotto, M.

    2008-12-31

    In this paper, extending the investigation developed in an earlier paper (Cremaschini et al., 2008), we pose the problem of the kinetic description of gravitational Hall-MHD equilibria which may arise in accretion disks (AD) plasmas close to compact objects. When intense EM and gravitational fields, generated by the central object, are present, a convenient approach can be achieved in the context of the Vlasov-Maxwell description. In this paper the investigation is focused primarily on the following two aspects:1) the formulation of the kinetic treatment of G-Hall-MHD equilibria. Based on the identification of the relevant first integrals of motion, we show that an explicit representation can be given for the equilibrium kinetic distribution function. For each species this is represented as a superposition of suitable generalized Maxwellian distributions;2) the determination of the constraints to be placed on the fluid fields for the existence of the kinetic equilibria. In particular, this permits a unique determination of the functional form of the species number densities and of the fluid partial pressures, in terms of suitably prescribed flux functions.

  17. Relative equilibria of vortices in two dimensions.

    PubMed

    Palmore, J I

    1982-01-01

    An old problem of the evolution of finitely many interacting point vortices in the plane is shown to be amenable to investigation by critical point theory in a way that is identical to the study of the planar n-body problem of celestial mechanics. For any choice of positive circulations of the vortices it is shown by critical point theory applied to Kirchhoff's function that there are many relative equilibria configurations. Each of these configurations gives rise to a stationary configuration of the vortices in a suitably chosen rotating coordinate system. A sharp lower bound on the number of stationary vortex configurations for the problem of point vortices interacting in the plane is given. The problem of point vortices in a circular disk is defined and it is shown that these estimates hold for stationary configurations of small size. PMID:16593155

  18. Relative equilibria of vortices in two dimensions.

    PubMed

    Palmore, J I

    1982-01-01

    An old problem of the evolution of finitely many interacting point vortices in the plane is shown to be amenable to investigation by critical point theory in a way that is identical to the study of the planar n-body problem of celestial mechanics. For any choice of positive circulations of the vortices it is shown by critical point theory applied to Kirchhoff's function that there are many relative equilibria configurations. Each of these configurations gives rise to a stationary configuration of the vortices in a suitably chosen rotating coordinate system. A sharp lower bound on the number of stationary vortex configurations for the problem of point vortices interacting in the plane is given. The problem of point vortices in a circular disk is defined and it is shown that these estimates hold for stationary configurations of small size.

  19. Simulating Dynamic Equilibria: A Class Experiment

    NASA Astrophysics Data System (ADS)

    Harrison, John A.; Buckley, Paul D.

    2000-08-01

    A first-order reversible reaction is simulated on an overhead projector using small coins or discs. A simulation is carried out in which initially there are 24 discs representing reactant A and none representing reactant B. At the end of each minute half of the reactant A discs get converted to reactant B, and one quarter of the reactant B discs get converted to reactant A discs. Equilibrium is established with 8 A discs and 16 B discs, and no further net change is observed as the simulation continues. Another simulation beginning with 48 A discs and 0 B discs leads at equilibrium to 16 A discs and 32 B discs. These results illustrate how dynamic equilibria are established and allow the introduction of the concept of an equilibrium constant. Le Châtelier's principle is illustrated by further simulations.

  20. Code System to Model Aqueous Geochemical Equilibria.

    2001-08-23

    Version: 00 MINTEQ is a geochemical program to model aqueous solutions and the interactions of aqueous solutions with hypothesized assemblages of solid phases. It was developed for the Environmental Protection Agency to perform the calculations necessary to simulate the contact of waste solutions with heterogeneous sediments or the interaction of ground water with solidified wastes. MINTEQ can calculate ion speciation/solubility, adsorption, oxidation-reduction, gas phase equilibria, and precipitation/dissolution ofsolid phases. MINTEQ can accept a finite massmore » for any solid considered for dissolution and will dissolve the specified solid phase only until its initial mass is exhausted. This ability enables MINTEQ to model flow-through systems. In these systems the masses of solid phases that precipitate at earlier pore volumes can be dissolved at later pore volumes according to thermodynamic constraints imposed by the solution composition and solid phases present. The ability to model these systems permits evaluation of the geochemistry of dissolved traced metals, such as low-level waste in shallow land burial sites. MINTEQ was designed to solve geochemical equilibria for systems composed of one kilogram of water, various amounts of material dissolved in solution, and any solid materials that are present. Systems modeled using MINTEQ can exchange energy and material (open systems) or just energy (closed systems) with the surrounding environment. Each system is composed of a number of phases. Every phase is a region with distinct composition and physically definable boundaries. All of the material in the aqueous solution forms one phase. The gas phase is composed of any gaseous material present, and each compositionally and structurally distinct solid forms a separate phase.« less

  1. Molecular equilibria and condensation sequences in carbon rich gases

    NASA Technical Reports Server (NTRS)

    Sharp, C. M.; Wasserburg, G. J.

    1993-01-01

    Chemical equilibria in stellar atmospheres have been investigated by many authors. Lattimer, Schramm, and Grossman presented calculations in both O rich and C rich environments and predicted possible presolar condensates. A recent paper by Cherchneff and Barker considered a C rich composition with PAH's included in the calculations. However, the condensation sequences of C bearing species have not been investigated in detail. In a carbon rich gas surrounding an AGB star, it is often assumed that graphite (or diamond) condenses out before TiC and SiC. However, Lattimer et al. found some conditions under which TiC condenses before graphite. We have performed molecular equilibrium calculations to establish the stability fields of C(s), TiC(s), and SiC(s) and other high temperature phases under conditions of different pressures and C/O. The preserved presolar interstellar dust grains so far discovered in meteorites are graphite, diamond, SiC, TiC, and possibly Al2O3.

  2. Fluctuation theory of molecular association and conformational equilibria

    PubMed Central

    Jiao, Yuanfang; Smith, Paul E.

    2011-01-01

    General expressions relating the effects of pressure, temperature, and composition on solute association and conformational equilibria using the fluctuation theory of solutions are provided. The expressions are exact and can be used to interpret experimental or computer simulation data for any multicomponent mixture involving molecules of any size and character at any composition. The relationships involve particle-particle, particle-energy, and energy-energy correlations within local regions in the vicinity of each species involved in the equilibrium. In particular, it is demonstrated that the results can be used to study peptide and protein association or aggregation, protein denaturation, and protein-ligand binding. Exactly how the relevant fluctuating properties may be obtained from experimental or computer simulation data are also outlined. It is shown that the enthalpy, heat capacity, and compressibility differences associated with the equilibrium process can, in principle, be obtained from a single simulation. Fluctuation based expressions for partial molar heat capacities, thermal expansions, and isothermal compressibilities are also provided. PMID:21744905

  3. Adsorption equilibria of chlorinated organic solvents onto activated carbon

    SciTech Connect

    Yun, J.H.; Choi, D.K.; Kim, S.H.

    1998-04-01

    Adsorption equilibria of dichloromethane, 1,1,1-trichloroethane, and trichloroethylene on activated carbon were obtained by a static volumetric technique. Isotherms were measured for the pure vapors in the temperature range from 283 to 363 K and pressures up to 60 kPa for dichloromethane, 16 kPa for 1,1,1-trichloroethane, and 7 kPa for trichloroethylene, respectively. The Toth and Dubinin-Radushkevich equations were used to correlate experimental isotherms. Thermodynamic properties such as the isosteric heat of adsorption and the henry`s constant were calculated. It was found that the values of isosteric heat of adsorption were varied with surface loading. Also, the Henry`s constant showed that the order of adsorption affinity is 1,1,1-trichloroethane, trichloroethylene, and dichloromethane. By employing the Dubinin-Radushkevich equation, the limiting volume of the adsorbed space, which equals micropore volume, was determined, and its value was found to be approximately independent of adsorbates.

  4. Stable equilibria of elliptic roly-poly toys

    NASA Astrophysics Data System (ADS)

    Hong, Seok-In

    2016-11-01

    As an instructive (gravitational potential) energy approach, we show that the elliptic roly-poly has a richer and more useful profile (including the tilted configuration) of stable equilibria than conventional spherical or cylindrical roly-polys.

  5. Variational Principle and Stability of Nonmonotonic Vlasov-Poisson Equilibria

    NASA Astrophysics Data System (ADS)

    Morrison, P. J.

    1987-10-01

    The stability of nonmonotonic equilibria of the Vlasov-Poisson equation is assessed by using nonlinear constants of motion . The constants of motion make up the free energy of the system , which upon variation yields nonmonotonic equilibria. Such equilibria have not previously been obtainable from a variation principle, but here this is accomplished by the inclusion of a passively advected tracer field. Definiteness of the second variation of the free energy gives a sufficient condition for stability in agreement with Gardner's theorem [5], Previously, we have argued that indefiniteness implies either spectral in stability or negative energy modes, which are generically unstable when one adds dissipation or nonlinearity [6]. Such is the case for the nonmonotonic equilibria considered.

  6. The freedom to choose neutron star magnetic field equilibria

    NASA Astrophysics Data System (ADS)

    Glampedakis, Kostas; Lasky, Paul D.

    2016-08-01

    Our ability to interpret and glean useful information from the large body of observations of strongly magnetised neutron stars rests largely on our theoretical understanding of magnetic field equilibria. We answer the following question: is one free to arbitrarily prescribe magnetic equilibria such that fluid degrees of freedom can balance the equilibrium equations? We examine this question for various models for neutron star matter; from the simplest single-fluid barotrope to more realistic non-barotropic multifluid models with superfluid/superconducting components, muons and entropy. We do this for both axi- and non-axisymmetric equilibria, and in Newtonian gravity and general relativity. We show that, in axisymmetry, the most realistic model allows complete freedom in choosing a magnetic field equilibrium whereas non-axisymmetric equilibria are never completely arbitrary.

  7. Scaling-law equilibria for calcium in canopy-type models of the solar chromosphere

    NASA Technical Reports Server (NTRS)

    Jones, H. P.

    1982-01-01

    Scaling laws for resonance line formation are used to obtain approximate excitation and ionization equilibria for a three-level model of singly ionized calcium. The method has been developed for and is applied to the study of magnetograph response in the 8542 A infrared triplet line to magnetostatic canopies which schematically model diffuse, nearly horizontal fields in the low solar chromosphere. For this application, the method is shown to be efficient and semi-quantitative, and the results indicate the type and range of effects on calcium-line radiation which result from reduced gas pressure inside the magnetic regions.

  8. Two-dimensional magnetohydrodynamic equilibria with flow and studies of equilibria fluctuations

    SciTech Connect

    Agim, Y.Z.

    1989-08-01

    A set of reduced ideal MHD equations is derived to investigate equilibria of plasmas with mass flow in general two-dimensional geometry. These equations provide a means of investigating the effects of flow on self-consistent equilibria in a number of new two-dimensional configurations such as helically symmetric configurations with helical axis, which are relevant to stellarators, as well as axisymmetric configurations. It is found that as in the axisymmetric case, general two-dimensional flow equilibria are governed by a second-order quasi-linear partial differential equation for a magnetic flux function, which is coupled to a Bernoulli-type equation for the density. The equation for the magnetic flux function becomes hyperbolic at certain critical flow speeds which follow from its characteristic equation. When the equation is hyperbolic, shock phenomena may exist. As a particular example, unidirectional flow along the lines of symmetry is considered. In this case, the equation mentioned above is always elliptic. An exact solution for the case of helically symmetric unidirectional flow is found and studied to determine flow effects on the magnetic topology. In second part of this thesis, magnetic fluctuations due to the thermally excited MHD waves are investigated using fluid and kinetic models to describe stable, uniform, compressible plasma in the range above the drift wave frequency and below the ion cyclotron frequency. It is shown that the fluid model with resistivity yields spectral densities which are roughly Lorentzian, exhibit equipartition with no apparent cutoff in wavenumber space and a Bohm-type diffusion coefficient. Under certain conditions, the ensuing transport may be comparable to classical values. For a phenomenological cutoff imposed on the spectrum, the typical fluctuating-to-equilibrium magnetic field ratio is found to be of the order of 10 {sup {minus}10}.

  9. Phase equilibria of the magnesium sulfate-water system to 4 kbars

    NASA Technical Reports Server (NTRS)

    Hogenboom, D. L.; Kargel, J. S.; Ganasan, J. P.; Lee, L.

    1993-01-01

    Magnesium sulfate is the most abundant salt in carbonaceous chondrites, and it may be important in the low-temperature igneous evolution and aqueous differentiation of icy satellites and large chondritic asteroids. Accordingly, we are investigating high-pressure phase equilibria in MgSO4-H2O solutions under pressures up to four kbars. An initial report was presented two years ago. This abstract summarizes our results to date including studies of solutions containing 15.3 percent, 17 percent, and 22 percent MgSO4. Briefly, these results demonstrate that increasing pressure causes the eutectic and peritectic compositions to shift to much lower concentrations of magnesium sulfate, and the existence of a new low-density phase of magnesium sulfate hydrate.

  10. Tearing Mode Stability of Evolving Toroidal Equilibria

    NASA Astrophysics Data System (ADS)

    Pletzer, A.; McCune, D.; Manickam, J.; Jardin, S. C.

    2000-10-01

    There are a number of toroidal equilibrium (such as JSOLVER, ESC, EFIT, and VMEC) and transport codes (such as TRANSP, BALDUR, and TSC) in our community that utilize differing equilibrium representations. There are also many heating and current drive (LSC and TORRAY), and stability (PEST1-3, GATO, NOVA, MARS, DCON, M3D) codes that require this equilibrium information. In an effort to provide seamless compatibility between the codes that produce and need these equilibria, we have developed two Fortran 90 modules, MEQ and XPLASMA, that serve as common interfaces between these two classes of codes. XPLASMA provides a common equilibrium representation for the heating and current drive applications while MEQ provides common equilibrium and associated metric information needed by MHD stability codes. We illustrate the utility of this approach by presenting results of PEST-3 tearing stability calculations of an NSTX discharge performed on profiles provided by the TRANSP code. Using the MEQ module, the TRANSP equilibrium data are stored in a Fortran 90 derived type and passed to PEST3 as a subroutine argument. All calculations are performed on the fly, as the profiles evolve.

  11. Unifying dynamical and structural stability of equilibria

    NASA Astrophysics Data System (ADS)

    Arnoldi, Jean-François; Haegeman, Bart

    2016-09-01

    We exhibit a fundamental relationship between measures of dynamical and structural stability of linear dynamical systems-e.g. linearized models in the vicinity of equilibria. We show that dynamical stability, quantified via the response to external perturbations (i.e. perturbation of dynamical variables), coincides with the minimal internal perturbation (i.e. perturbations of interactions between variables) able to render the system unstable. First, by reformulating a result of control theory, we explain that harmonic external perturbations reflect the spectral sensitivity of the Jacobian matrix at the equilibrium, with respect to constant changes of its coefficients. However, for this equivalence to hold, imaginary changes of the Jacobian's coefficients have to be allowed. The connection with dynamical stability is thus lost for real dynamical systems. We show that this issue can be avoided, thus recovering the fundamental link between dynamical and structural stability, by considering stochastic noise as external and internal perturbations. More precisely, we demonstrate that a linear system's response to white-noise perturbations directly reflects the intensity of internal white-noise disturbance that it can accommodate before becoming stochastically unstable.

  12. Phase Equilibria and Compressibility of bastnaesite-(La)

    NASA Astrophysics Data System (ADS)

    Rowland, R. L., II; Burnley, P. C.

    2015-12-01

    Bastnaesite (Ce,La,Y)CO3(F,OH) is a rare earth element (REE) bearing ore mineral. REEs are more common in the Earth's crust than precious metals like gold or platinum, but are not commonly concentrated in economically viable ore deposits. For over a decade, China has been the world's leading supplier of REEs. Recent export restrictions from China have necessitated the search for new deposits. Determining basic material properties such as phase equilibria and the equation of state for bastnaesite helps in understanding the processes that form REE ore deposits and thereby assist in locating new deposits. For this study we focus on the lanthanum-fluoride variant of bastnaesite (LaCO3F) since it can be easily synthesized in the laboratory. Previous work by others determined that in both open and closed systems at atmospheric pressure bastnaesite decomposes to lanthanum oxyfluoride and carbon dioxide (LaOF + CO2) above 325°C; at 100 MPa bastnaesite decomposes above 860°C (Hsu, 1992). Using a Griggs-type modified piston cylinder apparatus, we pressurized samples of synthetic bastnaesite-(La) to conditions ranging from 250 MPa to 1.2 GPa, and then subjected each sample to constant temperatures ranging from 700°C to 1050°C for a minimum of five hours. We then analyzed the samples with X-ray powder diffraction to identify phases present and determined that bastnaesite-(La) is stable at 250 MPa up to approximately 800°C and at 1.0 GPa up to approximately 900°C. Reversal experiments are underway. In order to develop an equation of state for bastnaesite-(La), we studied single crystals via monochromatic synchrotron X-ray diffraction in the diamond anvil cell at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. Measurements were made at pressures ranging from ambient to nearly 4 GPa. From these diffraction patterns, we determine the structure of bastnaesite-(La), and the change in unit cell volume as a function of pressure can be fit to a Birch

  13. Artificial multiple criticality and phase equilibria: an investigation of the PC-SAFT approach.

    PubMed

    Yelash, Leonid; Müller, Marcus; Paul, Wolfgang; Binder, Kurt

    2005-11-01

    The perturbed-chain statistical associating fluid theory (PC-SAFT) is studied for a wide range of temperature, T, pressure, p, and (effective) chain length, m, to establish the generic phase diagram of polymers according to this theory. In addition to the expected gas-liquid coexistence, two additional phase separations are found, termed "gas-gas" equilibrium (at very low densities) and "liquid-liquid" equilibrium (at densities where the system is expected to be solid already). These phase separations imply that in one-component polymer systems three critical points occur, as well as equilibria of three fluid phases at triple points. However, Monte Carlo simulations of the corresponding system yield no trace of the gas-gas and liquid-liquid equilibria, and we conclude that the latter are just artefacts of the PC-SAFT approach. Using PC-SAFT to correlate data for polybutadiene melts, we suggest that discrepancies in modelling the polymer density at ambient temperature and high pressure can be related to the presumably artificial liquid-liquid phase separation at lower temperatures. Thus, particular care is needed in engineering applications of the PC-SAFT theory that aims at predicting properties of macromolecular materials.

  14. Water-Nafion equilibria. absence of Schroeder's paradox.

    PubMed

    Onishi, Lisa M; Prausnitz, John M; Newman, John

    2007-08-30

    Water-Nafion phase equilibria and proton conductivities were measured in two ways. First, Nafion was in contact with saturated water vapor. Second, Nafion was in contact with liquid water at the same temperature. At 29 degrees C, for preboiled, vapor-equilibrated Nafion exposed to water with an activity = 1 and air pressures ranging from 0 to 0.96 bar, the water content was lambda = 23 +/- 1 mol H(2)O/mol SO3-. For the preboiled, liquid-equilibrated membrane, lambda = 24 +/- 2. At 100% relative humidity (RH), the water content of preboiled Nafion decreased as the temperature rose from 30 to 80 degrees C but did not recover its initial water content when the temperature returned to 30 degrees C. The water content of predried Nafion at 1 atm and 30 degrees C was lambda = 13.7 +/- 0.2 when vapor-equilibrated and lambda = 13.1 +/- 0.5 when liquid-equilibrated. A Nafion membrane originally boiled in water had much higher liquid- and 100% RH vapor-equilibrated proton conductivities than the same membrane originally dried at 110 degrees C with a RH less than 2%. The liquid-equilibrated and 100% RH vapor-equilibrated membrane conductivities were the same when the membrane had the same thermal history. The conductivity data was fit to a model, and the water content was determined at different temperatures. The predried membrane water content increased with temperature, and the preboiled membrane's water content changed slightly with temperature. Both water sorption and proton-conductivity data do not exhibit Schroeder's paradox. These studies and previous results suggest that Schroeder's paradox is resolved when attention is given to the thermal history of the absorbing polymer.

  15. Correlation of three-liquid-phase equilibria involving ionic liquids.

    PubMed

    Rodríguez-Escontrela, I; Arce, A; Soto, A; Marcilla, A; Olaya, M M; Reyes-Labarta, J A

    2016-08-01

    The difficulty in achieving a good thermodynamic description of phase equilibria is finding a model that can be extended to a large variety of chemical families and conditions. This problem worsens in the case of systems containing more than two phases or involving complex compounds such as ionic liquids. However, there are interesting applications that involve multiphasic systems, and the promising features of ionic liquids suggest that they will play an important role in many future processes. In this work, for the first time, the simultaneous correlation of liquid-liquid and liquid-liquid-liquid equilibrium data for ternary systems involving ionic liquids has been carried out. To that end, the phase diagram of the water + [P6 6 6 14][DCA] + hexane system has been determined at 298.15 K and 323.15 K and atmospheric pressure. The importance of this system lies in the possibility of using the surface active ionic liquid to improve surfactant enhanced oil recovery methods. With those and previous measurements, thirteen sets of equilibrium data for water + ionic liquid + oil ternary systems have been correlated. The isoactivity equilibrium condition, using the NRTL model, and some pivotal strategies are proposed to correlate these complex systems. Good agreement has been found between experimental and calculated data in all the regions (one triphasic and two biphasic) of the diagrams. The geometric aspects related to the Gibbs energy of mixing function obtained using the model, together with the minor common tangent plane equilibrium condition, are valuable tools to check the consistency of the obtained correlation results.

  16. Correlation of three-liquid-phase equilibria involving ionic liquids.

    PubMed

    Rodríguez-Escontrela, I; Arce, A; Soto, A; Marcilla, A; Olaya, M M; Reyes-Labarta, J A

    2016-08-01

    The difficulty in achieving a good thermodynamic description of phase equilibria is finding a model that can be extended to a large variety of chemical families and conditions. This problem worsens in the case of systems containing more than two phases or involving complex compounds such as ionic liquids. However, there are interesting applications that involve multiphasic systems, and the promising features of ionic liquids suggest that they will play an important role in many future processes. In this work, for the first time, the simultaneous correlation of liquid-liquid and liquid-liquid-liquid equilibrium data for ternary systems involving ionic liquids has been carried out. To that end, the phase diagram of the water + [P6 6 6 14][DCA] + hexane system has been determined at 298.15 K and 323.15 K and atmospheric pressure. The importance of this system lies in the possibility of using the surface active ionic liquid to improve surfactant enhanced oil recovery methods. With those and previous measurements, thirteen sets of equilibrium data for water + ionic liquid + oil ternary systems have been correlated. The isoactivity equilibrium condition, using the NRTL model, and some pivotal strategies are proposed to correlate these complex systems. Good agreement has been found between experimental and calculated data in all the regions (one triphasic and two biphasic) of the diagrams. The geometric aspects related to the Gibbs energy of mixing function obtained using the model, together with the minor common tangent plane equilibrium condition, are valuable tools to check the consistency of the obtained correlation results. PMID:27427420

  17. Theory of equilibria of elastic 2-braids with interstrand interaction

    NASA Astrophysics Data System (ADS)

    Starostin, E. L.; van der Heijden, G. H. M.

    2014-03-01

    Motivated by continuum models for DNA supercoiling we formulate a theory for equilibria of 2-braids, i.e., structures formed by two elastic rods winding around each other in continuous contact and subject to a local interstrand interaction. No assumption is made on the shape of the contact curve. The theory is developed in terms of a moving frame of directors attached to one of the strands. The other strand is tracked by including in this frame the normalised closest-approach chord connecting the two strands. The kinematic constant-distance constraint is formulated at strain level through the introduction of what we call braid strains. As a result the total potential energy involves arclength derivatives of these strains, thus giving rise to a second-order variational problem. The Euler-Lagrange equations for this problem give balance equations for the overall braid force and moment referred to the moving frame as well as differential equations that can be interpreted as effective constitutive relations encoding the effect that the second strand has on the first as the braid deforms under the action of end loads. Hard contact models are used to obtain the normal contact pressure between strands that has to be non-negative for a physically realisable solution without the need for external devices such as clamps or glue to keep the strands together. The theory is first illustrated by a number of problems that can be solved analytically and then applied to several new problems that have not hitherto been treated.

  18. Bilinear relative equilibria of identical point vortices

    NASA Astrophysics Data System (ADS)

    Aref, Hassan; Beelen, Peter; Brøns, Morten

    2011-11-01

    A new class of bilinear relative equilibria of identical point vortices in which the vortices are constrained to be on two perpendicular lines, taken to be the x- and y-axes of a cartesian coordinate system, is introduced and studied. In general we have m vortices on the y-axis and n on the x- axis. We define generating polynomials q (z) and p (z) , respectively, for each set of vortices. A second order, linear ODE for p (z) given q (z) is derived. Several results relating the general solution of the ODE to relative equilibrium configurations are established. Our strongest result, obtained using Sturm's comparison theorem, is that if p (z) satisfies the ODE for a given q (z) with its imaginary zeros symmetric relative to the x-axis, then it must have at least n - m + 2 simple, real zeros. For m = 2 this provides a complete characterization of all zeros, and we study this case in some detail. In particular, we show that given q (z) =z2 +η2 , where η is real, there is a unique p (z) of degree n, and a unique value of η2 =An , such that the zeros of q (z) and p (z) form a relative equilibrium of n + 2 point vortices. We show that An ~2/3 n +1/2 , as n --> ∞ , where the coefficient of n is determined analytically, the next order term numerically. Supported in part by the Danish National Research Foundation through a Niels Bohr visiting professorship.

  19. Predictions of adsorption equilibria of nonpolar hydrocarbons onto activated carbon

    SciTech Connect

    Do, D.D.; Wang, K.

    1998-12-08

    This paper presents a new approach to analyze the adsorption equilibria of nonpolar hydrocarbons onto activated carbon. The kinetic theory of gases and the 10-4-3 potential energy were employed to describe the adsorption process inside micropores. On the basis of this theory, a general isotherm model was proposed which possesses the potential capability of predicting the adsorption equilibria of an adsorbent by using the knowledge of its microporous structure and molecular properties of adsorbates. Experimental data of gases and vapors on Ajax activated carbon were employed to examine the model. Adsorption equilibria of binary mixtures were also investigated with the model, and it is shown that the model is capable of simulating the nonideal, or azeotropic, adsorption behaviors resulting from the structural heterogeneity of the adsorbent.

  20. Three-dimensional force-free looplike magnetohydrodynamic equilibria

    NASA Technical Reports Server (NTRS)

    Finn, John M.; Guzdar, Parvez N.; Usikov, Daniel

    1994-01-01

    Computations of three-dimensional force-free magnetohydrodynamic (MHD) equilibria, del x B = lambdaB with lambda = lambda(sub 0), a constant are presented. These equilibria are determined by boundary conditions on a surface corresponding to the solar photosphere. The specific boundary conditions used correspond to looplike magnetic fields in the corona. It is found that as lambda(sub 0) is increased, the loops of flux become kinked, and for sufficiently large lambda(sub 0), develop knots. The relationship between the kinking and knotting properties of these equilibria and the presence of a kink instability and related loss of equilibrium is explored. Clearly, magnetic reconnection must be involved for an unknotted loop equilibrium to become knotted, and speculations are made about the creation of a closed hyperbolic field line (X-line) about which this reconnection creating knotted field lines is centered.

  1. Phase liquid-vapor equilibria and thermodynamic properties of solutions of n-propanol-aliphatic ketones

    NASA Astrophysics Data System (ADS)

    Suntsov, Yu. K.; Vlasov, M. V.; Chuikov, A. M.

    2015-06-01

    The boiling points of solutions of five binary systems are measured using the ebulliometric method in the pressure range of 4.4-101.3 kPa. Compositions of the equilibrium vapor phases of systems are calculated, based on the constructed pressure isotherms of saturated vapor. The values of excess Gibbs energy and the enthalpy and entropy of solutions are calculated from the data on the liquid-vapor equilibrium. The patterns of change in the phase equilibria and thermodynamic properties of the solutions are established, based on the composition and temperature of the systems. The liquid-vapor equilibrium of systems is described using the equations of Wilson and the NRTL (Non-Random Two-Liquid model).

  2. Landau resonant modification of multiple kink mode contributions to 3D tokamak equilibria

    DOE PAGESBeta

    King, J. D.; Strait, E. J.; Ferraro, N. M.; Hanson, J. M.; Haskey, S. R.; Lanctot, M. J.; Liu, Y. Q.; Logan, N.; Paz-Soldan, C.; Shiraki, D.; et al

    2015-12-17

    Detailed measurements of the plasma's response to applied magnetic perturbations provide experimental evidence that the form of three-dimensional (3D) tokamak equilibria, with toroidal mode number n = 1, is determined by multiple stable kink modes at high-pressure. For pressures greater than the ideal magnetohydrodynamic (MHD) stability limit, as calculated without a stabilizing wall, the 3D structure transitions in a way that is qualitatively predicted by an extended MHD model that includes kinetic wave-particle interactions. These changes in poloidal mode structure are correlated with the proximity of rotation profiles to thermal ion bounce and the precession drift frequencies suggesting that thesemore » kinetic resonances are modifying the relative amplitudes of the stable modes. These results imply that each kink may eventually be independently controlled.« less

  3. Landau resonant modification of multiple kink mode contributions to 3D tokamak equilibria

    SciTech Connect

    King, J. D.; Strait, E. J.; Ferraro, N. M.; Hanson, J. M.; Haskey, S. R.; Lanctot, M. J.; Liu, Y. Q.; Logan, N.; Paz-Soldan, C.; Shiraki, D.; Turnbull, A. D.

    2015-12-17

    Detailed measurements of the plasma's response to applied magnetic perturbations provide experimental evidence that the form of three-dimensional (3D) tokamak equilibria, with toroidal mode number n = 1, is determined by multiple stable kink modes at high-pressure. For pressures greater than the ideal magnetohydrodynamic (MHD) stability limit, as calculated without a stabilizing wall, the 3D structure transitions in a way that is qualitatively predicted by an extended MHD model that includes kinetic wave-particle interactions. These changes in poloidal mode structure are correlated with the proximity of rotation profiles to thermal ion bounce and the precession drift frequencies suggesting that these kinetic resonances are modifying the relative amplitudes of the stable modes. These results imply that each kink may eventually be independently controlled.

  4. Force-free Jacobian equilibria for Vlasov-Maxwell plasmas

    SciTech Connect

    Abraham-Shrauner, B.

    2013-10-15

    New analytic force-free Vlasov-Maxwell equilibria for thin current sheets are presented. The magnetic flux densities are expressed in terms of Jacobian elliptic functions of one Cartesian spatial coordinate. The magnetic flux densities reduce to previously reported hyperbolic functions in one limit and sinusoidal functions in another limit of the modulus k. A much wider class of nonlinear force-free Vlasov-Maxwell equilibria open expanded possibilities for modeling of solar system, astrophysical and laboratory plasmas. Modified Maxwellian distribution functions are determined explicitly in terms of Jacobian elliptic functions. Conditions for double peaked distribution functions that could be unstable are developed.

  5. Long-range correlations and coherent structures in magnetohydrodynamic equilibria.

    PubMed

    Weichman, Peter B

    2012-12-01

    The equilibrium theory of the 2D magnetohydrodynamic equations is derived, accounting for the full infinite hierarchies of conserved integrals. An exact description in terms of two coupled elastic membranes emerges, producing long-ranged correlations between the magnetic and velocity fields. This is quite different from the results of previous variational treatments, which relied on a local product ansatz for the thermodynamic Gibbs distribution. The equilibria display the same type of coherent structures, such as compact eddies and zonal jets, previously found in pure fluid equilibria. Possible consequences of this for recent simulations of the solar tachocline are discussed.

  6. Wavelength resolved specific optical rotations and homochiral equilibria.

    PubMed

    Polavarapu, P L; Covington, C L

    2015-09-01

    The fundamental expressions governing specific optical rotations (SORs) of homochiral systems exhibiting monomer-dimer equilibria are presented. These equations are then utilized with the experimental measurements of wavelength resolved circular birefringence for (R)-(-)-α-hydroxy-β,β-dimethyl-γ-butyrolactone, to determine the wavelength resolved SORs of monomer and dimer components for the first time. Density functional theory predictions on the corresponding dispersion properties of monomer and dimer are found to match with experimentally determined quantities within a factor of ∼2. The wavelength resolved circular birefringence in the liquid solution phase thus provides a powerful means to investigate the molecular properties involved in homochiral equilibria. PMID:26227210

  7. Metastable Equilibria Among Aqueous Organic Compounds

    NASA Astrophysics Data System (ADS)

    Shock, E.; Shipp, J.; Yang, Z.; Gould, I. R.

    2011-12-01

    compounds chosen for study include structural features that provide mechanistic insight into the reactions. By including cyclic and aromatic compounds, these results expand the diversity of organic compounds that react reversibly in geochemical processes. It follows that metastable equilibria among organic compounds may be inescapable during hydrothermal alteration and petroleum generation.

  8. Computation of Phase Equilibria, State Diagrams and Gas/Particle Partitioning of Mixed Organic-Inorganic Aerosols

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Peter, T.

    2009-04-01

    The chemical composition of organic-inorganic aerosols is linked to several processes and specific topics in the field of atmospheric aerosol science. Photochemical oxidation of organics in the gas phase lowers the volatility of semi-volatile compounds and contributes to the particulate matter by gas/particle partitioning. Heterogeneous chemistry and changes in the ambient relative humidity influence the aerosol composition as well. Molecular interactions between condensed phase species show typically non-ideal thermodynamic behavior. Liquid-liquid phase separations into a mainly polar, aqueous and a less polar, organic phase may considerably influence the gas/particle partitioning of semi-volatile organics and inorganics (Erdakos and Pankow, 2004; Chang and Pankow, 2006). Moreover, the phases present in the aerosol particles feed back on the heterogeneous, multi-phase chemistry, influence the scattering and absorption of radiation and affect the CCN ability of the particles. Non-ideal thermodynamic behavior in mixtures is usually described by an expression for the excess Gibbs energy, enabling the calculation of activity coefficients. We use the group-contribution model AIOMFAC (Zuend et al., 2008) to calculate activity coefficients, chemical potentials and the total Gibbs energy of mixed organic-inorganic systems. This thermodynamic model was combined with a robust global optimization module to compute potential liquid-liquid (LLE) and vapor-liquid-liquid equilibria (VLLE) as a function of particle composition at room temperature. And related to that, the gas/particle partitioning of semi-volatile components. Furthermore, we compute the thermodynamic stability (spinodal limits) of single-phase solutions, which provides information on the process type and kinetics of a phase separation. References Chang, E. I. and Pankow, J. F.: Prediction of activity coefficients in liquid aerosol particles containing organic compounds, dissolved inorganic salts, and water - Part

  9. Vapor-liquid partitioning of alkaline earth and transition metals in NaCl-dominated hydrothermal fluids: An experimental study from 360 to 465 °C, near-critical to halite saturated conditions

    NASA Astrophysics Data System (ADS)

    Pester, Nicholas J.; Ding, Kang; Seyfried, William E.

    2015-11-01

    Multi-phase fluid flow is a common occurrence in magmatic hydrothermal systems; and extensive modeling efforts using currently established P-V-T-x properties of the NaCl-H2O system are impending. We have therefore performed hydrothermal flow experiments (360-465 °C) to observe vapor-liquid partitioning of alkaline earth and first row transition metals in NaCl-dominated source solutions. The data allow extraction of partition coefficients related to the intrinsic changes in both chlorinity and density along the two-phase solvus. The coefficients yield an overall decrease in vapor affinity in the order Cu(I) > Na > Fe(II) > Zn > Ni(II) ⩾ Mg ⩾ Mn(II) > Co(II) > Ca > Sr > Ba, distinguished with 95% confidence for vapor densities greater than ∼0.2 g/cm3. The alkaline earth metals are limited to purely electrostatic interactions with Cl ligands, resulting in an excellent linear correlation (R2 > 0.99) between their partition coefficients and respective ionic radii. Though broadly consistent with this relationship, relative behavior of the transition metals is not well resolved, being likely obscured by complex bonding processes and the potential participation of Na in the formation of tetra-chloro species. At lower densities (at/near halite saturation) partitioning behavior of all metals becomes highly non-linear, where M/Cl ratios in the vapor begin to increase despite continued decreases in chlorinity and density. We refer to this phenomenon as "volatility", which is broadly associated with substantial increases in the HCl/NaCl ratio (eventually to >1) due to hydrolysis of NaCl. Some transition metals (e.g., Fe, Zn) exhibit volatility prior to halite stability, suggesting a potential shift in vapor speciation relative to nearer critical regions of the vapor-liquid solvus. The chemistry of deep-sea hydrothermal fluids appears affected by this process during magmatic events, however, our results do not support suggestions of subseafloor halite precipitation

  10. Stability of compressible reduced magnetohydrodynamic equilibria-Analogy with magnetorotational instability

    SciTech Connect

    Morrison, P. J.; Tassi, E.; Tronko, N.

    2013-04-15

    Stability analyses for equilibria of the compressible reduced magnetohydrodynamics (CRMHD) model are carried out by means of the Energy-Casimir (EC) method. Stability results are compared with those obtained for ideal magnetohydrodynamics (MHD) from the classical {delta}W criterion. An identification of the terms in the second variation of the free energy functional for CRMHD with those of {delta}W is made: two destabilizing effects present for CRMHD turn out to correspond to the kink and interchange instabilities in usual MHD, while the stabilizing roles of field line bending and compressibility are also identified in the reduced model. Also, using the EC method, stability conditions in the presence of toroidal flow are obtained. A formal analogy between CRMHD and a reduced incompressible model for magnetized rotating disks, due to Julien and Knobloch [EAS Pub. Series, 21, 81 (2006)], is discovered. In light of this analogy, energy stability analysis shows that the condition for magnetorotational instability (MRI) for the latter model corresponds to the condition for interchange instability in CRMHD, with the Coriolis term and shear velocity playing the roles of the curvature term and pressure gradient, respectively. Using the EC method, stability conditions for the rotating disk model, for a large class of equilibria with possible non-uniform magnetic fields, are obtained. In particular, this shows it is possible for the MRI system to undergo, in addition to the MRI, another instability that is analogous to the kink instability. For vanishing magnetic field, the Rayleigh hydrodynamical stability condition is recovered.

  11. Phase equilibria and thermodynamic modeling of ethane and propane hydrates in porous silica gels.

    PubMed

    Seo, Yongwon; Lee, Seungmin; Cha, Inuk; Lee, Ju Dong; Lee, Huen

    2009-04-23

    In the present study, we examined the active role of porous silica gels when used as natural gas storage and transportation media. We adopted the dispersed water in silica gel pores to substantially enhance active surface for contacting and encaging gas molecules. We measured the three-phase hydrate (H)-water-rich liquid (L(W))-vapor (V) equilibria of C(2)H(6) and C(3)H(8) hydrates in 6.0, 15.0, 30.0, and 100.0 nm silica gel pores to investigate the effect of geometrical constraints on gas hydrate phase equilibria. At specified temperatures, the hydrate stability region is shifted to a higher pressure region depending on pore size when compared with those of bulk hydrates. Through application of the Gibbs-Thomson relationship to the experimental data, we determined the values for the C(2)H(6) hydrate-water and C(3)H(8) hydrate-water interfacial tensions to be 39 +/- 2 and 45 +/- 1 mJ/m(2), respectively. By using these values, the calculation values were in good agreement with the experimental ones. The overall results given in this study could also be quite useful in various fields, such as exploitation of natural gas hydrate in marine sediments and sequestration of carbon dioxide into the deep ocean.

  12. The Existence Condition for Magnetic Flux-Current Surfaces in Magnetohydrostatic Equilibria

    NASA Astrophysics Data System (ADS)

    Choe, G. S.; No, J.; Kim, S.; Jang, M.

    2014-12-01

    Magnetohydrostatic equilibria, in which the Lorentz force, the plasma pressure force and the gravitational force balance out to zero, are widely adopted as the zeroth order states of many space plasma systems. A magnetic flux-current surface is a surface, whose tangent plane is locally spanned by the magnetic field vector and the current density vector at each point in it; in other words, it is a surface, in which both magnetic field lines and current lines lie. We have derived the necessary and sufficient condition for existence of magnetic flux-current surfaces in magnetohydrostatic equilibria. It is also shown that the existence of flux-current surfaces is a necessary (but not sufficient) condition for the ratio of gravity-aligned components of current density and magnetic field to be constant along each field line. However, its necessary and sufficient condition is found to be very restrictive. This finding gives a significant constraint in modeling solar coronal magnetic fields as force-free fields using photospheric magnetic field observations.

  13. Phase equilibria of carbon dioxide hydrate system in the presence of sucrose, glucose, and fructose

    SciTech Connect

    Chun, M.K.; Lee, H.

    1999-09-01

    The three-phase (H-L{sub w}-V) equilibria of the carbon dioxide hydrate formation system in aqueous solutions containing sucrose, glucose, and fructose were experimentally determined at pressures ranging from 1.580 to 4.355 MPa and at temperatures between 273.6 and 281.7 K. The upper quadruple points (H-L{sub w}-L{sub CO{sub 2}}-V) were also measured at concentrations of 10, 20, and 30 mass % sucrose, glucose, and fructose. The addition of carbohydrates exhibited a similar inhibition effect as that observed for electrolytes and alcohols. A thermodynamic model predicting the three- and four-phase hydrate equilibria while accounting for the inhibition effect of carbohydrates was developed on the basis of the van der Waals-Platteeuw model and the Redlich-Kwong-Soave equation of state with a modified version of the Huron-Vidal mixing rule. The calculated results were found to be in good agreement with the experimental data.

  14. Acquisition and evaluation of thermodynamic data for morenosite-retgersite equilibria at 0.1 MPa

    USGS Publications Warehouse

    Chou, I.-Ming; Seal, R.R.

    2003-01-01

    Metal-sulfate salts in mine drainage environments commonly occur as solid solutions containing Fe, Cu, Mg, Zn, Al, Mn, Ni, Co, Cd, and other elements. Thermodynamic data for some of the end-member salts containing Fe, Cu, Zn, and Mg have been collected and evaluated previously, and the present study extends to the system containing Ni. Morenosite (NiSO4-7H2O)-retgersite (NiSO4-6H2O) equilibria were determined along five humidity buffer curves at 0.1 MPa and between 5 and 22??C. Reversals along these humidity-buffer curves yield In K = 17.58-6303.35/T, where K is the equilibrium constant, and T is temperature in K. The derived standard Gibbs free energy of reaction is 8.84 kJ/mol, which agrees very well with the values of 8.90, 8.83, and 8.85 kJ/mol based on the vapor pressure measurements of Schumb (1923), Bonnell and Burridge (1935), and Stout et al. (1966). respectively. This value also agrees reasonably well with the values of 8.65 and 9.56 kJ/mol calculated from the data compiled by Wagman et al. (1982) and DeKock (1982), respectively. The temperature-humidity relationships defined by this study for dehydration equilibria between morenosite and retgersite explain the more common occurrence of retgersite relative to morenosite in nature.

  15. A Simple Chaotic Flow with a Plane of Equilibria

    NASA Astrophysics Data System (ADS)

    Jafari, Sajad; Sprott, J. C.; Molaie, Malihe

    2016-06-01

    Using a systematic computer search, a simple four-dimensional chaotic flow was found that has the unusual feature of having a plane of equilibria. Such a system belongs to a newly introduced category of chaotic systems with hidden attractors that are important and potentially problematic in engineering applications.

  16. Substituent Effects on Keto-Enol Equilibria Using NMR Spectroscopy

    ERIC Educational Resources Information Center

    Manbeck, Kimberly A.; Boaz, Nicholas C.; Bair, Nathaniel C.; Sanders, Allix M. S.; Marsh, Anderson L.

    2011-01-01

    In this extension to a classic physical chemistry experiment, students record the proton nuclear magnetic resonance spectra of the [beta]-diketones 2,4-pentanedione, 3-methyl-2,4-pentanedione, and 3-chloro-2,4-pentanedione to investigate the effect of substituents on keto-enol tautomerization equilibria. From the integrated intensities of keto and…

  17. Acid-Base and Precipitation Equilibria in Wine

    ERIC Educational Resources Information Center

    Palma, Miguel; Barroso, Carmelo G.

    2004-01-01

    Experiments are performed to establish the changes of pH during the precipitation of potassium hydrogen tartrate, with its unfavorable impact on the stability of wine. Students, thus, obtain a clearer understanding of the interplay between a variety of chemical equilibria within a single medium.

  18. Chaotic magnetic fields in Vlasov-Maxwell equilibria

    SciTech Connect

    Ghosh, Abhijit; Janaki, M. S.; Dasgupta, Brahmananda; Bandyopadhyay, Alak

    2014-03-15

    Stationary solutions of Vlasov-Maxwell equations are obtained by exploiting the invariants of single particle motion leading to linear or nonlinear functional relations between current and vector potential. For a specific combination of invariants, it is shown that Vlasov-Maxwell equilibria have an associated Hamiltonian that exhibits chaos.

  19. Graphic Representation of Carbon Dioxide Equilibria in Biological Systems.

    ERIC Educational Resources Information Center

    Kindig, Neal B.; Filley, Giles F.

    1983-01-01

    The log C-pH diagram is a useful means of displaying quantitatively the many variables (including temperature) that determine acid-base equilibria in biological systems. Presents the diagram as extended to open/closed biological systems and derives a new water-ion balance method for determining equilibrium pH. (JN)

  20. On Nash-Equilibria of Approximation-Stable Games

    NASA Astrophysics Data System (ADS)

    Awasthi, Pranjal; Balcan, Maria-Florina; Blum, Avrim; Sheffet, Or; Vempala, Santosh

    One reason for wanting to compute an (approximate) Nash equilibrium of a game is to predict how players will play. However, if the game has multiple equilibria that are far apart, or ɛ-equilibria that are far in variation distance from the true Nash equilibrium strategies, then this prediction may not be possible even in principle. Motivated by this consideration, in this paper we define the notion of games that are approximation stable, meaning that all ɛ-approximate equilibria are contained inside a small ball of radius Δ around a true equilibrium, and investigate a number of their properties. Many natural small games such as matching pennies and rock-paper-scissors are indeed approximation stable. We show furthermore there exist 2-player n-by-n approximation-stable games in which the Nash equilibrium and all approximate equilibria have support Ω(log n). On the other hand, we show all (ɛ,Δ) approximation-stable games must have an ɛ-equilibrium of support O(Δ^{2-o(1)}/ɛ2{log n}), yielding an immediate n^{O(Δ^{2-o(1)}/ɛ^2log n)}-time algorithm, improving over the bound of [11] for games satisfying this condition. We in addition give a polynomial-time algorithm for the case that Δ and ɛ are sufficiently close together. We also consider an inverse property, namely that all non-approximate equilibria are far from some true equilibrium, and give an efficient algorithm for games satisfying that condition.

  1. Phase Equilibria Impetus For Large-Volume Explosive Volcanic Eruptions

    NASA Astrophysics Data System (ADS)

    Fowler, S. J.; Spera, F. J.; Bohrson, W. A.; Ghiorso, M. S.

    2006-12-01

    We have investigated the phase equilibria and associated variations in melt and magma thermodynamic and transport properties of seven large-volume silicic explosive volcanic systems through application of the MELTS (Ghiorso &Sack, 1995) algorithm. Each calculation is based on fractional crystallization along an oxygen buffer at low-pressure (0.1 - 0.3 GPa), starting from a mafic parental liquid. Site-specific geological constraints provide starting conditions for each system. We have performed calculations for seven tuffs; the Otowi (~400 km3) and Tshirege (~200 km3) members of the Bandelier Tuff, the ~600 km3 Bishop Tuff, and the 2500, 300, and 1000 km3 Yellowstone high-silica rhyolite tuffs. These represent the six largest eruptions within North America over the past ~2 million years. The seventh tuff, the 39.3 ka Campanian Ignimbrite, a 200 km3 trachytic to phonolitic ignimbrite located near Naples, Italy, is the largest explosive eruption in the Mediterranean area in the last 200 kyr. In all cases, MELTS faithfully tracks the liquid line of descent as well as the identity and composition of phenocrysts. The largest discrepancy between predicted and observed melt compositions is for CaO in all calculations. A key characteristic for each system is a pseudoinvariant temperature, Tinv, where abrupt shifts in crystallinity (1-fm, where fm is the fraction of melt), volume fraction of supercritical fluid (θ), magma compressibility, melt and magma density, and viscosity occur over a small temperature interval of order 1 - 10 K. In particular, the volume fraction of vapor increases from θ ~0.1 just below Tinv to θ >0.7 just above Tinv for each case. The rheological transition between melt-dominated (high viscosity) and bubble-dominated (low viscosity) magma occurs at θ ~0.6. We emphasize that this effect is observed under isobaric conditions and is distinct from the oft-studied phenomenon of volatile exsolution accompanying magma decompression and subsequent

  2. The activity-composition relationship of oxygen and hydrogen isotopes in aqueous salt solutions: II. Vapor-liquid water equilibration of mixed salt solutions from 50 to 100[degrees]C and geochemical implications

    SciTech Connect

    Horita, J.; Cole, D.R.; Wesolowski, D.J. )

    1993-10-01

    The difference between oxygen and hydrogen isotope activity and composition ratios of water in mixed salt solutions in the system Na-K-Mg-Ca-Cl-SO[sub 4]-H[sub 2]O was determined by means of a vapor-liquid water equilibration method over the temperature range of 50 to 100[degrees]C. The observed isotope salt effects in complex mixed salt solutions to very high ionic strengths agree quantitatively with calculations based on the assumption of a simple additive property of the isotope salt effects of the individual salts in the solutions. Sofer and Gat (1972, 1975) and Horita and Gat (1989) also observed that this simple mixing rule applies to synthetic and natural chloride-mixed salt solutions at room temperature. Equations to convert between the isotope activity and composition scales for brines and fractionation factors between brines and other substances are presented. For most geochemical interactions between brines and other phases (vapor, gases, minerals), such as evaporation/boiling, mineral precipitation, and mineral/rock alteration, the isotope activity scale should be used. The isotope composition scale, on the other hand, is most useful for studies of mixing of different brines and formation of brines by mineral dissolution. Misusage of the two isotopic scales of brines will, and probably in the literature has, lead to incorrect conclusions in many isotopic studies of brine-dominated systems (origin of brines, temperature of mineral formation, isotope ratios of fossil fluids).

  3. The influence of the droplet composition on the vapor-liquid-solid growth of InAs nanowires on GaAs (111)B by metal-organic vapor phase epitaxy

    NASA Astrophysics Data System (ADS)

    Bauer, Jens; Gottschalch, Volker; Wagner, Gerald

    2008-12-01

    The heteroepitaxial growth of InAs nanowires (NWs) on GaAs (1¯1¯1¯)B substrate was investigated by metal-organic vapor phase epitaxy. The vapor-liquid-solid (VLS) growth mechanism was applied with gold as seed material. InAs NW with two types of morphology were observed. The first morphology type exhibited a tapered NW shape. In a distinct region below the alloy particle the shape was influenced by the precursor surface diffusion. The NW growth was attributed to Au-rich liquid alloy particles containing gallium as a result of the initial Au-GaAs interaction. Differential scanning calorimetry measurements revealed the lowest eutectic temperature of the Au-Ga-In liquid alloy for different compositions. For a considerable amount of gallium inside the ternary alloy, the eutectic temperature was found to be below the InAs NW growth temperature window. A second type of morphology with a more columnlike shape was related to a very high indium fraction inside the liquid alloy particle during VLS growth. These NW exhibited a change in the side facet orientation from {2¯11} to {1¯10} below the droplet. Additionally, the sample structure was studied by transmission electron microscopy. A change in the InAs NW crystal structure from sphalerite-type to mainly wurtzite-type was observed with an increase in the growth temperature.

  4. Magnetic islands and singular currents at rational surfaces in three-dimensional magnetohydrodynamic equilibria

    SciTech Connect

    Loizu, J.; Hudson, S.; Bhattacharjee, A.; Helander, P.

    2015-02-15

    Using the recently developed multiregion, relaxed MHD (MRxMHD) theory, which bridges the gap between Taylor's relaxation theory and ideal MHD, we provide a thorough analytical and numerical proof of the formation of singular currents at rational surfaces in non-axisymmetric ideal MHD equilibria. These include the force-free singular current density represented by a Dirac δ-function, which presumably prevents the formation of islands, and the Pfirsch-Schlüter 1/x singular current, which arises as a result of finite pressure gradient. An analytical model based on linearized MRxMHD is derived that can accurately (1) describe the formation of magnetic islands at resonant rational surfaces, (2) retrieve the ideal MHD limit where magnetic islands are shielded, and (3) compute the subsequent formation of singular currents. The analytical results are benchmarked against numerical simulations carried out with a fully nonlinear implementation of MRxMHD.

  5. Dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities

    SciTech Connect

    Zaghloul, Mofreh R.

    2015-06-15

    We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent way, implementing recent developments in the literature and taking high-density effects into account. A new chemical model (free energy function) is introduced in which the fluid is considered as a mixture of diatomic molecules, atoms, ions, and free electrons. Intensive short range hard core repulsion is taken into account together with partial degeneracy of free electrons and Coulomb interactions among charged particles. Samples of computational results are presented as a set of isotherms for the degree of ionization, dissociated fraction of molecules, pressure, and specific internal energy for a wide range of densities and temperatures. Predictions from the present model calculations show an improved and sensible physical behavior compared to other results in the literature.

  6. Tokamak equilibria with non field-aligned axisymmetric divergence-free rotational flows

    SciTech Connect

    Tsui, K. H.; Navia, C. E.; Serbeto, A.; Shigueoka, H.

    2011-07-15

    Rotational ideal divergence-free magnetohydrodynamic (MHD) equations are expressed in terms of transformed variables w-vector{sub *}=({mu}{rho}){sup 1/2}v-vector and {mu}p{sub *} = ({mu}p + w{sub *}{sup 2}/2), where v-vector, p, and {rho} are plasma velocity, pressure, and mass density, respectively. With divergence-free flows, {nabla}{center_dot}v-vector=0, the plasma density {rho} does not appear in the MHD equations written in terms of w-vector{sub *} and {mu}p{sub *}. The non field-aligned rotational Grad-Shafranov equation is represented in spherical coordinates. Tokamak-like axisymmetric equilibria with v-vector perpendicular {nabla}{rho} are obtained analytically by solving for torus solutions under only three source functions.

  7. Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations.

    PubMed

    Mastny, Ethan A; de Pablo, Juan J

    2005-03-22

    A density-of-states Monte Carlo method is proposed for simulations of solid-liquid phase equilibria. A modified Wang-Landau density-of-states sampling approach is used to perform a random walk in regions of potential energy and volume relevant to solid-liquid equilibrium. The method provides a direct estimate of the relative density of states [Omega(U,V)] and thus the relative free energy within these regions, which is subsequently used to determine portions of the melting curve over wide ranges of pressure and temperature. The validity and usefulness of the method are demonstrated by performing crystallization simulations for the Lennard-Jones fluid and for NaCl.

  8. Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water

    SciTech Connect

    Wick, Collin D.; Schenter, Gregory K.

    2006-03-17

    The Gibbs ensemble Monte Carlo simulation technique was used to compare the phase equilibria of the rigid TIP4P water model [J.\\ Chem.\\ Phys.\\ {\\bf 79}, 926, (1983)] utilizing classical and quantum statistical mechanical treatments. The quantum statistical mechanical treatment generally resulted in lower liquid densities and higher vapor densities, showing a narrowing in the phase envelope. As a result, the calculated critical temperature and normal boiling point were higher from the quantum simulations than the classical by 20~and 17~K, respectively, but the critical densities were very close. A semiclassical treatment, involving a low order expansion in Plank's constant, resulted in densities and vapor pressures that fluctuated between the values for the classical and quantum statistical mechanics values, with no definite agreement with either.

  9. A magnetohydrodynamic stability study of reverse shear equilibria in the Tokamak Fusion Test Reactor

    SciTech Connect

    Phillips, M.W.; Zarnstorff, M.C.; Manickam, J.; Levinton, F.M.; Hughes, M.H.

    1996-05-01

    A study is presented of the low-{ital n} ({ital n}=1,2,3) magnetohydrodynamic stability of equilibria with reverse shear safety factor profiles. The low-{ital n} stability boundaries are found to be characterized by resonance structures due to internal so-called {open_quote}{open_quote}infernal{close_quote}{close_quote} mode types of instabilities. The parametric dependence of shear reversal width and depth, current, and pressure gradient on the beta limit are determined by using profile models that allow each parameter to be varied independently. Reverse magnetic shear is found to have a stabilizing influence for modes with toroidal mode numbers {ital n}{ge}2 leading to the possibility of improved {beta} limits in the Tokamak Fusion Test Reactor (TFTR) [Plasma Phys. Controlled Nucl. Fusion Res. {bold 26}, 11 (1984)]. {copyright} {ital 1996 American Institute of Physics.}

  10. Generalized magnetotail equilibria: Effects of the dipole field, thin current sheets, and magnetic flux accumulation

    NASA Astrophysics Data System (ADS)

    Sitnov, M. I.; Merkin, V. G.

    2016-08-01

    Generalizations of the class of quasi-1-D solutions of the 2-D Grad-Shafranov equation, first considered by Schindler in 1972, are investigated. It is shown that the effect of the dipole field, treated as a perturbation, can be included into the original 1972 class solution by modification of the boundary conditions. Some of the solutions imply the formation of singularly thin current sheets. Equilibrium solutions for such sheets resolving their singular current structure on the scales comparable to the thermal ion gyroradius can be obtained assuming anisotropic and nongyrotropic plasma distributions. It is shown that one class of such equilibria with the dipole-like boundary perturbation describes bifurcation of the near-Earth current sheet. Another class of weakly anisotropic equilibria with thin current sheets embedded into a thicker plasma sheet helps explain the formation of thin current sheets in a relatively distant tail, where such sheets can provide ion Landau dissipation for spontaneous magnetic reconnection. The free energy for spontaneous reconnection can be provided due to accumulation of the magnetic flux at the tailward end of the closed field line region. The corresponding hump in the normal magnetic field profile Bz(x,z = 0) creates a nonzero gradient along the tail. The resulting gradient of the equatorial magnetic field pressure is shown to be balanced by the pressure gradient and the magnetic tension force due to the higher-order correction of the latter in the asymptotic expansion of the tail equilibrium in the ratio of the characteristic tail current sheet variations across and along the tail.

  11. Topology of tokamak plasma equilibria with toroidal current reversal

    SciTech Connect

    Rodrigues, Paulo; Bizarro, Joao P. S.

    2012-01-15

    Some general principles about scalar functions with critical points are used to rigorously ascertain that magnetic equilibria with both toroidal current reversal and nested magnetic surfaces are atypical solutions and highly unstable to arbitrary perturbations of boundary conditions and other parameters. The cause for such is shown to lie in the condition of nested magnetic surfaces and not in the possibility of current reversal and consequent vanishing of the poloidal field inside the plasma. Rather than supporting the claim that instability against experimentally driven perturbations forbids configurations with toroidal current reversal, it is argued that these can be attained if an axisymmetric island system is allowed for in order to break the condition of nested magnetic surfaces. A number of results previously reported in the literature are discussed and reinterpreted under the proposed framework, providing some physical insight on the nature of equilibria with toroidal current reversal.

  12. Sloshing-ion equilibria in the TARA endplugs

    SciTech Connect

    Hokin, S.; Kesner, J.

    1983-11-01

    We have employed a modified version of the LLNL Bounce-average Fokker-Planck code to model neutral beam-produced sloshing-ion equilibria in the TARA endplugs. The questions we have addressed concern the effect of deuterium beam operation as opposed to hydrogen operation, and the advantage of using full-energy beams rather than the usual three-component beams. We find that, for the expected base case TARA operating parameters, a 40% savings in required beam power is attained by using deuterium beams rather than hydrogen beams, and that the use of full-energy beams results in an additional 26% power savings for these parameters. For higher plasma temperatures the use of full-energy beams becomes significantly advantagous. We have also investigated the equilibria of two possible alternate mirror configurations for the TARA endplugs, believed to be more stable to trapped particle modes, and report those results here.

  13. Finding Bounded Rational Equilibria. Part 1; Iterative Focusing

    NASA Technical Reports Server (NTRS)

    Wolpert, David H.

    2004-01-01

    A long-running difficulty with conventional game theory has been how to modify it to accommodate the bounded rationality characterizing all real-world players. A recurring issue in statistical physics is how best to approximate joint probability distributions with decoupled (and therefore far more tractable) distributions. It has recently been shown that the same information theoretic mathematical structure, known as Probability Collectives (PC) underlies both issues. This relationship between statistical physics and game theory allows techniques and insights from the one field to be applied to the other. In particular, PC provides a formal model-independent definition of the degree of rationality of a player and of bounded rationality equilibria. This pair of papers extends previous work on PC by introducing new computational approaches to effectively find bounded rationality equilibria of common-interest (team) games.

  14. Braided coronal loops: equilibria, heating, and observational signatures

    NASA Astrophysics Data System (ADS)

    Pontin, David Iain; Hornig, Gunnar; Candelaresi, Simon

    2016-05-01

    We examine the dynamics of coronal loops containing non-trivial magnetic field line braiding. We discuss the existence of braided force-free equilibria, and demonstrate that these equilibria must contain current layers whose thickness becomes increasingly small for increasing field complexity. In practical terms, the implication is that if one considers a line-tied coronal loop that is driven by photospheric motions, then the eventual onset of reconnection and energy release is inevitable. Once the initial reconnection event is triggered a turbulent relaxation ensues. We discuss the relation with Parker’s braiding mechanism for coronal heating, and go on to describe the expected observational signatures of energy release in such a braided coronal loop.

  15. Electronegative plasma equilibria with spatially varying ionization

    NASA Astrophysics Data System (ADS)

    Kawamura, E.; Lichtenberg, A. J.; Lieberman, M. A.

    2012-12-01

    Electronegative inductive discharges in higher pressure ranges typically exhibit strongly localized ionization near the coil structure, with decay of the electron temperature and ionization into the central discharge region. We use a two-dimensional (2D) fluid code with a chlorine feedstock gas to determine the spatial profiles of the particle densities and electron temperature in a cylindrical transformer-coupled plasma device excited by a stove-top coil on top of the plasma chamber. To compare with one-dimensional (1D) analytical models, the 2D results are area-averaged over the radius. The area-averaged ionization frequency νiz is found to decay exponentially away from the coils, allowing the ansatz of an exponentially decaying axial variation for νiz to be used in a 1D numerical model. The 1D model captures the main features of the axial variations of the area-averaged 2D fluid simulation, indicating that the main diffusion mechanisms act along the axial direction. A simple analytical global discharge model is also developed, accounting for the asymmetric density and ionization profiles. The global model gives the scalings of the ion densities and electron temperature with power and pressure. The 1D and global models are compared with the 2D fluid simulations, showing reasonable agreement.

  16. Stable and Metastable Equilibria in the Pb-Cd System

    NASA Astrophysics Data System (ADS)

    Chuang, Ying-Yu; Paik, J.-S.; Zhang, C.; Perepezko, J. H.; Chang, Y. A.

    2013-07-01

    Thermodynamic and phase diagram data in the Pb-Cd system are reevaluated. A substitutional solution model is used for the liquid and fcc and hcp phases. The stable and metastable equilibria of this system are calculated using the thermodynamic equations derived from equilibrium data. Besides the well-established eutectic reaction at 521 K (248 °C), one stable monotectic reaction at 548 K (275 °C) is found due to the existence of a stable liquid miscibility gap. The stable monotectic reaction has been missed in all previous evaluations. Experimental verifications of the stable and metastable phase equilibria are provided using droplet samples and undercooled liquid alloys. A differential thermal analysis (DTA) method is applied to determine the phase reaction temperatures using both traditional heating and cooling processes and a specially designed cycling process. Additional microstructural evidence is used to elucidate the nature of the phase reactions. The refined thermodynamic descriptions are based upon both the thermochemical and phase diagram stable and metastable data. The agreement between the calculated and experimental data is good. All experimental stable and metastable results are well explained by the new Pb-Cd phase diagram calculations within the experimental accuracy limits. Combined experimental and thermodynamic modeling procedures developed for determining the stable and metastable phase equilibria yield a highly reliable overall phase diagram assessment and a quantitative basis for the interpretation of non-equilibrium solidification processing.

  17. Solution influence on biomolecular equilibria - Nucleic acid base associations

    NASA Technical Reports Server (NTRS)

    Pohorille, A.; Pratt, L. R.; Burt, S. K.; Macelroy, R. D.

    1984-01-01

    Various attempts to construct an understanding of the influence of solution environment on biomolecular equilibria at the molecular level using computer simulation are discussed. First, the application of the formal statistical thermodynamic program for investigating biomolecular equilibria in solution is presented, addressing modeling and conceptual simplications such as perturbative methods, long-range interaction approximations, surface thermodynamics, and hydration shell. Then, Monte Carlo calculations on the associations of nucleic acid bases in both polar and nonpolar solvents such as water and carbon tetrachloride are carried out. The solvent contribution to the enthalpy of base association is positive (destabilizing) in both polar and nonpolar solvents while negative enthalpies for stacked complexes are obtained only when the solute-solute in vacuo energy is added to the total energy. The release upon association of solvent molecules from the first hydration layer around a solute to the bulk is accompanied by an increase in solute-solvent energy and decrease in solvent-solvent energy. The techniques presented are expectd to displace less molecular and more heuristic modeling of biomolecular equilibria in solution.

  18. Nash Equilibria in Multi-Agent Motor Interactions

    PubMed Central

    Braun, Daniel A.; Ortega, Pedro A.; Wolpert, Daniel M.

    2009-01-01

    Social interactions in classic cognitive games like the ultimatum game or the prisoner's dilemma typically lead to Nash equilibria when multiple competitive decision makers with perfect knowledge select optimal strategies. However, in evolutionary game theory it has been shown that Nash equilibria can also arise as attractors in dynamical systems that can describe, for example, the population dynamics of microorganisms. Similar to such evolutionary dynamics, we find that Nash equilibria arise naturally in motor interactions in which players vie for control and try to minimize effort. When confronted with sensorimotor interaction tasks that correspond to the classical prisoner's dilemma and the rope-pulling game, two-player motor interactions led predominantly to Nash solutions. In contrast, when a single player took both roles, playing the sensorimotor game bimanually, cooperative solutions were found. Our methodology opens up a new avenue for the study of human motor interactions within a game theoretic framework, suggesting that the coupling of motor systems can lead to game theoretic solutions. PMID:19680426

  19. Relative Equilibria in the Spherical, Finite Density Three-Body Problem

    NASA Astrophysics Data System (ADS)

    Scheeres, D. J.

    2016-05-01

    The relative equilibria for the spherical, finite density three-body problem are identified. Specifically, there are 28 distinct relative equilibria in this problem which include the classical five relative equilibria for the point-mass three-body problem. None of the identified relative equilibria exist or are stable over all values of angular momentum. The stability and bifurcation pathways of these relative equilibria are mapped out as the angular momentum of the system is increased. This is done under the assumption that they have equal and constant densities and that the entire system rotates about its maximum moment of inertia. The transition to finite density greatly increases the number of relative equilibria in the three-body problem and ensures that minimum energy configurations exist for all values of angular momentum.

  20. Relative Equilibria in the Spherical, Finite Density Three-Body Problem

    NASA Astrophysics Data System (ADS)

    Scheeres, D. J.

    2016-10-01

    The relative equilibria for the spherical, finite density three-body problem are identified. Specifically, there are 28 distinct relative equilibria in this problem which include the classical five relative equilibria for the point-mass three-body problem. None of the identified relative equilibria exist or are stable over all values of angular momentum. The stability and bifurcation pathways of these relative equilibria are mapped out as the angular momentum of the system is increased. This is done under the assumption that they have equal and constant densities and that the entire system rotates about its maximum moment of inertia. The transition to finite density greatly increases the number of relative equilibria in the three-body problem and ensures that minimum energy configurations exist for all values of angular momentum.

  1. Sorption equilibria of ethanol on cork.

    PubMed

    Lequin, Sonia; Chassagne, David; Karbowiak, Thomas; Bellat, Jean-Pierre

    2013-06-01

    We report here for the first time a thermodynamic study of gaseous ethanol sorption on raw cork powder and plate. Our study aims at a better understanding of the reactivity of this material when used as a stopper under enological conditions, thus in close contact with a hydroethanolic solution, wine. Sorption−desorption isotherms were accurately measured by thermogravimetry at 298 K in a large range of relative pressures. Sorption enthalpies were determined by calorimetry as a function of loading. Sorption−desorption isotherms exhibit a hysteresis loop probably due to the swelling of the material and the absorption of ethanol. Surprisingly, the sorption enthalpy of ethanol becomes lower than the liquefaction enthalpy as the filling increases. This result could be attributed to the swelling of the material, which would generate endothermic effects. Sorption of SO₂ on cork containing ethanol was also studied. When the ethanol content in cork is 2 wt %, the amount of SO₂ sorbed is divided by 2. Thus, ethanol does not enhance the sorption rate for SO₂ but, on the contrary, decreases the SO₂ sorption activity onto cork, probably because of competitive sorption mechanisms.

  2. An investigation of the equilibria between aqueous ribose, ribulose, and arabinose.

    PubMed

    Tewari, Y B; Goldberg, R N

    1985-08-01

    The thermodynamics of the equilibria between aqueous ribose, ribulose, and arabinose were investigated using high-pressure liquid chromatography and microcalorimetry. The reactions were carried out in aqueous phosphate buffer over the pH range 6.8-7.4 and over the temperature range 313.15-343.75 K using solubilized glucose isomerase with either Mg(NO3)2 or MgSO4 as cofactors. The equilibrium constants (K) and the standard state Gibbs energy (delta G degrees) and enthalpy (delta H degrees) changes at 298.15 K for the three equilibria investigated were found to be: ribose(aq) = ribulose(aq) K = 0.317, delta G degrees = 2.85 +/- 0.14 kJ mol-1, delta H degrees = 11.0 +/- 1.5 kJ mol-1; ribose(aq) = arabinose(aq) K = 4.00, delta G degrees = -3.44 +/- 0.30 kJ mol-1, delta H degrees = -9.8 +/- 3.0 kJ mol-1; ribulose(aq) = arabinose(aq) K = 12.6, delta G degrees = -6.29 +/- 0.34 kJ mol-1, delta H degrees = -20.75 +/- 3.4 kJ mol-1. Information on rates of the above reactions was also obtained. The temperature dependencies of the equilibrium constants are conveniently expressed as R in K = -delta G degrees 298.15/298.15 + delta H degrees 298.15[(1/298.15)-(1/T)] where R is the gas constant (8.31441 J mol-1 K-1) and T the thermodynamic temperature.

  3. Phase equilibria constraints on the chemistry of hot spring fluids at mid-ocean ridges

    SciTech Connect

    Seyfried, W.E. Jr.; Ding, K.; Berndt, M.E. )

    1991-12-01

    Recent advances in experimental and theoretical geochemistry have made it possible to assess both homogeneous and heterogeneous equilibria involving a wide range of aqueous species at temperatures and pressures appropriate to model hydrothermal alteration processes at mid-ocean ridges. The authors have combined selected aspects of the chemistry of hot spring fluids with constraints imposed by a geologically reasonable assemblage of minerals in the system Na{sub 2}O-K{sub 2}O-CaO-MgO-FeO-Fe{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-SiO{sub 2}-H{sub 2}O-HCl-H{sub 2}S to assess the effect of temperature on the composition of the aqueous phase and the activities of mineral components in plagioclase and epidote solid solutions. Assuming fO{sub 2(g)} and fS{sub 2(g)} controlled by pyrite-pyrrhotite-magnetite equilibria, a constant dissolved Ca concentration, and a dissolved Cl concentration equivalent to that of seawater, increasing temperature from 250 to 400C at 500 bars results in systematic changes in the composition of mineral phases, which in turn constrain pH and the distribution of aqueous species. The model predicts that dissolved concentrations of Fe, SiO{sub 2}, K, H{sub 2}S, and H{sub 2} increase, while Na and pH{sub (25C)} decrease with increasing temperature. That many hot springs vent fluids are characterized by variable degrees of conductive heat loss renders measured temperatures unreliable as indicators of the maximum temperature of subseafloor hydrothermal alteration processes. The implications of this are significant for hot spring fluids which reveal large Cl variations relative to seawater, since likely mechanisms to account for such variability typically require temperatures in excess of those inferred for subseafloor reaction zones by simply correcting measured temperatures for the effects of adiabatic cooling.

  4. Vapor-liquid phase separator studies

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Lee, J. M.; Kim, Y. I.; Hepler, W. A.; Frederking, T. H. K.

    1983-01-01

    Porous plugs serve as both entropy rejection devices and phase separation components separating the vapor phase on the downstream side from liquid Helium 2 upstream. The liquid upstream is the cryo-reservoir fluid needed for equipment cooling by means of Helium 2, i.e Helium-4 below its lambda temperature in near-saturated states. The topics outlined are characteristic lengths, transport equations and plug results.

  5. Phosphorus Equilibria Among Mafic Silicate Phases

    NASA Technical Reports Server (NTRS)

    Berlin, Jana; Xirouchakis, Dimitris

    2002-01-01

    Phosphorus incorporation in major rock-forming silicate minerals has the following implications: (1) Reactions between phosphorus-hosting major silicates and accessory phosphates, which are also major trace element carriers, may control the stability of the latter and thus may affect the amount of phosphorus and other trace elements released to the coexisting melt or fluid phase. (2) Less of a phosphate mineral is needed to account for the bulk phosphorus of planetaty mantles. (3) During partial melting of mantle mineral assemblages or equilibrium fractional crystallization of basaltic magmas, and in the absence or prior to saturation with a phosphate mineral, silicate melts may become enriched in phosphorus, especially in the geochemically important low melt fraction regime, Although the small differences in the ionic radii of IVp5+, IVSi4+, and IV Al3+ makes phosphoms incorporation into crystalline silicates perhaps unsurprising, isostructural silicate and phosphate crystalline solids do not readily form solutions, e.g., (Fe, Mg)2SiO4 vs. LiMgPO4, SiO)2 VS. AlPO4. Nonetheless, there are reports of, poorly characterized silico-phosphate phases in angrites , 2-4 wt% P2O5 in olivine and pyroxene grains in pallasites and reduced terestrial basalts which are little understood but potentially useful, and up to 17 wt% P2O5 in olivine from ancient slags. However, such enrichments are rare and only underscore the likelihood of phosphoms incorporation in silicate minerals. The mechanisms that allow phosphorus to enter major rock-forming silicate minerals (e.g., Oliv, Px, Gt) remain little understood and the relevant data base is limited. Nonetheless, old and new high-pressure (5-10 GPa) experimental data suggest that P2O5 wt% decreases from silica-poor to silica-rich compositions or from orthosilicate to chain silicate structures (garnet > olivine > orthopyroxene) which implies that phosphorus incorporation in silicates is perhaps more structure-than site-specific. The

  6. Boson stars: Gravitational equilibria of self-interacting scalar fields

    SciTech Connect

    Colpi, M.; Shapiro, S.L.; Wasserman, I.

    1986-11-17

    Spherically symmetric gravitational equilibria of self-interacting scalar fields phi with interaction potential V(phi) = (1/4)lambdachemically bondphichemically bond/sup 4/ are determined. Surprisingly, the resulting configurations may differ markedly from the noninteracting case even when lambda<<1. Contrary to generally accepted astrophysical folklore, it is found that the maximum masses of such boson stars may be comparable to the Chandrasekhar mass for fermions of mass m/sub fermion/--lambda/sup -1/4/m/sub boson/. .AE

  7. Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

    PubMed Central

    Fateen, Seif-Eddeen K.; Khalil, Menna M.; Elnabawy, Ahmed O.

    2012-01-01

    Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation. PMID:25685411

  8. Protonation Equilibria of Biologically Active Ligands in Mixed Aqueous Organic Solvents

    PubMed Central

    El-Sherif, Ahmed A.; Shoukry, Mohamed M.; Abd Elkarim, Abeer T.; Barakat, Mohammad H.

    2014-01-01

    The review is mainly concerned with the protonation equilibria of biologically active ligands like amino acids, peptides, DNA constituents, and amino acid esters in nonaqueous media. Equilibrium concentrations of proton-ligand formation as a function of pH were investigated. Also, thermodynamics associated with protonation equilibria were also discussed. PMID:25197267

  9. Phase equilibria and volumetric properties of aqueous CaCl{sub 2} by an equation of state

    SciTech Connect

    Jiang, S.; Pitzer, K.S. |

    1996-02-01

    A comprehensive equation of state was developed to represent the phase equilibria and volumetric properties of aqueous calcium chloride solutions at temperatures above 523 K. The equation consists of a reference part and a perturbation contribution. The reference function is developed from the statistical mechanical theory for mixtures of dipolar and quadrupolar hard spheres, which agrees well with the Monte carlo simulation results. In this treatment, calcium chloride is described by the completely undissociated model. The empirical perturbation function is a truncated series of virial expansion terms. Thus, mixing rules are guided by those of virial coefficients, which are derived rigorously from statistical mechanics. The equation reproduces experimental saturated vapor pressures and volumetric data within experimental uncertainty for temperatures to 623 K. At higher temperatures, few and less accurate experimental data are available, but values of the saturated vapor pressures of the liquid have been reported and are represented satisfactorily.

  10. Theory and computation of general force balance in non-axisymmetric tokamak equilibria

    NASA Astrophysics Data System (ADS)

    Park, Jong-Kyu; Logan, Nikolas; Wang, Zhirui; Kim, Kimin; Boozer, Allen; Liu, Yueqiang; Menard, Jonathan

    2014-10-01

    Non-axisymmetric equilibria in tokamaks can be effectively described by linearized force balance. In addition to the conventional isotropic pressure force, there are three important components that can strongly contribute to the force balance; rotational, anisotropic tensor pressure, and externally given forces, i.e. ∇ --> p + ρv-> . ∇ --> v-> + ∇ --> . <-->Π + f-> = j-> × B-> , especially in, but not limited to, high β and rotating plasmas. Within the assumption of nested flux surfaces, Maxwell equations and energy minimization lead to the modified-generalized Newcomb equation for radial displacements with simple algebraic relations for perpendicular and parallel displacements, including an inhomogeneous term if any of the forces are not explicitly dependent on displacements. The general perturbed equilibrium code (GPEC) solves this force balance consistent with energy and torque given by external perturbations. Local and global behaviors of solutions will be discussed when ∇ --> . <-->Π is solved by the semi-analytic code PENT and will be compared with MARS-K. Any first-principle transport code calculating ∇ --> . <-->Π or f-> , e.g. POCA, can also be incorporated without demanding iterations. This work was supported by DOE Contract DE-AC02-09CH11466.

  11. Isomolar semigrand ensemble molecular dynamics: development and application to liquid-liquid equilibria.

    PubMed

    Morrow, Timothy I; Maginn, Edward J

    2005-02-01

    An extended system molecular dynamics method for the isomolar semigrand ensemble (fixed number of particles, pressure, temperature, and fugacity fraction) is developed and applied to the calculation of liquid-liquid equilibria (LLE) for two Lennard-Jones mixtures. The method utilizes an extended system variable to dynamically control the fugacity fraction xi of the mixture by gradually transforming the identity of particles in the system. Two approaches are used to compute coexistence points. The first approach uses multiple-histogram reweighting techniques to determine the coexistence xi and compositions of each phase at temperatures near the upper critical solution temperature. The second approach, useful for cases in which there is no critical solution temperature, is based on principles of small system thermodynamics. In this case a coexistence point is found by running N-P-T-xi simulations at a common temperature and pressure and varying the fugacity fraction to map out the difference in chemical potential between the two species A and B (mu(A)-mu(B)) as a function of composition. Once this curve is known the equal-distance/equal-area criterion is used to determine the coexistence point. Both approaches give results that are comparable to those of previous Monte Carlo (MC) simulations. By formulating this approach in a molecular dynamics framework, it should be easier to compute the LLE of complex molecules whose intramolecular degrees of freedom are often difficult to properly sample with MC techniques.

  12. Calculation of liquid water-hydrate-methane vapor phase equilibria from molecular simulations.

    PubMed

    Jensen, Lars; Thomsen, Kaj; von Solms, Nicolas; Wierzchowski, Scott; Walsh, Matthew R; Koh, Carolyn A; Sloan, E Dendy; Wu, David T; Sum, Amadeu K

    2010-05-01

    Monte Carlo simulation methods for determining fluid- and crystal-phase chemical potentials are used for the first time to calculate liquid water-methane hydrate-methane vapor phase equilibria from knowledge of atomistic interaction potentials alone. The water and methane molecules are modeled using the TIP4P/ice potential and a united-atom Lennard-Jones potential, respectively. The equilibrium calculation method for this system has three components, (i) thermodynamic integration from a supercritical ideal gas to obtain the fluid-phase chemical potentials, (ii) calculation of the chemical potential of the zero-occupancy hydrate system using thermodynamic integration from an Einstein crystal reference state, and (iii) thermodynamic integration to obtain the water and guest molecules' chemical potentials as a function of the hydrate occupancy. The three-phase equilibrium curve is calculated for pressures ranging from 20 to 500 bar and is shown to follow the Clapeyron behavior, in agreement with experiment; coexistence temperatures differ from the latter by 4-16 K in the pressure range studied. The enthalpy of dissociation extracted from the calculated P-T curve is within 2% of the experimental value at corresponding conditions. While computationally intensive, simulations such as these are essential to map the thermodynamically stable conditions for hydrate systems.

  13. Regulation of Actin by Ion-Linked Equilibria

    PubMed Central

    Kang, Hyeran; Bradley, Michael J.; Elam, W. Austin; De La Cruz, Enrique M.

    2013-01-01

    Actin assembly, filament mechanical properties, and interactions with regulatory proteins depend on the types and concentrations of salts in solution. Salts modulate actin through both nonspecific electrostatic effects and specific binding to discrete sites. Multiple cation-binding site classes spanning a broad range of affinities (nanomolar to millimolar) have been identified on actin monomers and filaments. This review focuses on discrete, low-affinity cation-binding interactions that drive polymerization, regulate filament-bending mechanics, and modulate interactions with regulatory proteins. Cation binding may be perturbed by actin post-translational modifications and linked equilibria. Partial cation occupancy under physiological and commonly used in vitro solution conditions likely contribute to filament mechanical heterogeneity and structural polymorphism. Site-specific cation-binding residues are conserved in Arp2 and Arp3, and may play a role in Arp2/3 complex activation and actin-filament branching activity. Actin-salt interactions demonstrate the relevance of ion-linked equilibria in the operation and regulation of complex biological systems. PMID:24359734

  14. Tokamak equilibria with toroidal current reversal: properties and computational issues

    SciTech Connect

    Rodrigues, Paulo; Bizarro, Joao P. S.

    2006-11-30

    Several properties of axisymmetric plasma equilibria with toroidal-current reversal (TCR) are discussed using some unifying concepts from catastrophe theory. Namely, those of structural stability of functions near critical points, singularity unfolding by small perturbations, and model parameter-space division by bifurcation sets are found to be of particular usefulness. Magnetic configurations displaying, simultaneously, TCR and nested flux surfaces are thence shown to be necessarily degenerate and structurally unstable, meaning that they are easily transformed into non-nested ones by small perturbations in the model parameter set. This should lead to a new paradigm when discussing TCR equilibria, as most of present knowledge relies mainly on the properties of nested solutions, which is expected to favor the study of the broader class of non-nested configurations that recently attracted a considerable discussion in the fusion community. In addition, it is also shown how TCR imposes some constraints on plasma profiles, and how these may be dealt with computationally while keeping the ability to manipulate the shape of the inner island system.

  15. Equilibria near asteroids for solar sails with reflection control devices

    NASA Astrophysics Data System (ADS)

    Gong, Shengping; Li, Junfeng

    2015-02-01

    Solar sails are well-suited for long-term, multiple-asteroid missions. The dynamics of solar sails near an asteroid have not yet been studied in detail. In this paper, out-of-plane artificial equilibria in a Sun-asteroid rotating frame and hovering points in a body-fixed rotating frame are studied (using a solar sail equipped with reflection control devices). First, the dynamics and the stability of out-of-plane artificial equilibria are studied as an elliptical restricted three body problem. Next, the body-fixed hovering problem is discussed as a two-body problem. Hovering flight is only possible for certain values of the latitude of the asteroid's orbit. In addition, the feasible range of latitudes is determined for each landmark on the asteroid's surface. The influence of the sail lightness number on the feasible range is also illustrated. Several special families of hovering points are discussed. These points include points above the equator and poles and points with an altitude equal to the radius of the synchronous orbit. In both of these types of problems, the solar sail (equipped with reflection control devices) can equilibrate over a large range of locations.

  16. An Energy Principle for Ideal MHD Equilibria with Flows

    SciTech Connect

    Yao Zhou and Hong Qin

    2013-03-11

    In the standard ideal MHD energy principle for equilibria with no flows, the stability criterion, which is the defi niteness of the perturbed potential energy, is usually constructed from the linearized equation of motion. Equivalently while more straightforwardly, it can also be obtained from the second variation of the Hamiltonian calculated with proper constraints. For equilibria with flows, a stability criterion was proposed from the linearized equation of motion, but not explained as an energy principle1. In this paper, the second variation of the Hamiltonian is found to provide a stability criterion equivalent to, while more straightforward than, what was constructed from the linearized equation of motion. To calculate the variations of the Hamiltonian, a complete set of constraints on the dynamics of the perturbations is derived from the Euler-Poincare structure of the ideal MHD. In addition, a previous calculation of the second variation of the Hamiltonian was claimed to give a different stability criterion2, and in this paper we argue such a claim is incorrect.

  17. Expansions of non-symmetric toroidal magnetohydrodynamic equilibria

    NASA Astrophysics Data System (ADS)

    Weitzner, Harold

    2016-06-01

    Expansions of non-symmetric toroidal ideal magnetohydrodynamic equilibria with nested flux surfaces are carried out for two cases. The first expansion is in a topological torus in three dimensions, in which physical quantities are periodic of period 2 π in y and z. Data is given on the flux surface x = 0. Despite the possibility of magnetic resonances the power series expansion can be carried to all orders in a parameter which measures the flux between x = 0 and the surface in question. Resonances are resolved by appropriate addition resonant fields, as by Weitzner, [Phys. Plasmas 21, 022515 (2014)]. The second expansion is about a circular magnetic axis in a true torus. It is also assumed that the cross section of a flux surface at constant toroidal angle is approximately circular. The expansion is in an analogous flux coordinate, and despite potential resonance singularities, may be carried to all orders. Non-analytic behavior occurs near the magnetic axis. Physical quantities have a finite number of derivatives there. The results, even though no convergence proofs are given, support the possibility of smooth, well-behaved non-symmetric toroidal equilibria.

  18. Equilibria occurring between beryllium (II) and salicylate ions.

    PubMed

    Furia, Emilia; Porto, Raffaella

    2003-12-01

    The complexation equilibria between Be2+ and the hydrogen salicylate (HL-) ions have been studied, at 25 degrees C, by potentiometric measurements with a glass electrode in 3 M NaClO4. The concentrations of metal (CM) and ligand (CL) were varied between 10(-3) and 0.03 M and 2 x 10(-3) and 0.03 M, respectively, while 1 < or = CL/CM < or = 3. The hydrogen ion concentration ranged from 10(-3) to 10(-5.3) M when basic salts start to precipitate. The equilibria can be written in the general form as: pBe2+ + rHL- <==> Be(p)H(-q) (HL)r(2p-r-q) + qH+, log beta(pqr). The experimental data have been explained with the formation of BeHL+ (log beta101 = 1.46 +/- 0.05), BeL (log beta111 = -0.897 +/- 0.018), BeL2(2-) (log beta122 = -3.746 +/- 0.021), Be2(OH)L2- (log beta232 = -5.23 +/- 0.09), Be3(OH)3L3(3-) (log beta363 = -14.39 +/- 0.12). The uncertainties represent 3sigma. The predominant complex in the whole concentration range studied is the uncharged mononuclear species BeL.

  19. Electronic structure and phase equilibria in ternary substitutional alloys

    SciTech Connect

    Traiber, A.J.S.; Allen, S.M.; Turchi, P.E.A.; Waterstrat, R.M.

    1996-04-26

    A reliable, consistent scheme to study phase equilibria in ternary substitutional alloys based on the tight-binding approximation is presented. With electronic parameters from linear muffin-tin orbital calculations, the computed density of states and band structures compare well with those from more accurate {ital ab}{ital initio} calculations. Disordered alloys are studied within the tight-binding coherent-potential approximation extended to alloys; energetics of ordered systems are obtained through effective pair interactions computed with the general perturbation method; and partially ordered alloys are studied with a novel simplification of the molecular coherent-potential approximation combined with the general perturbation method. The formalism is applied to bcc-based Zr-Ru-Pd alloys which are promising candidates for medical implant devices. Using energetics obtained from the above scheme, we apply the cluster- variation method to study phase equilibria for particular pseudo- binary alloys and show that results are consistent with observed behavior of electronic specific heat coefficient with composition for Zr{sub 0.5}(Ru, Pd){sub 0.5}.

  20. Stability of Hall equilibria in neutron star crusts

    SciTech Connect

    Marchant, Pablo; Reisenegger, Andreas; Valdivia, Juan Alejandro; Hoyos, Jaime H.

    2014-12-01

    In the solid crusts of neutron stars, the advection of the magnetic field by the current-carrying electrons, an effect known as Hall drift, should play a very important role as the ions remain essentially fixed (as long as the solid does not break). Although Hall drift preserves the magnetic field energy, it has been argued that it may drive a turbulent cascade to scales at which ohmic dissipation becomes effective, allowing a much faster decay in objects with very strong fields. On the other hand, it has been found that there are 'Hall equilibria', i.e., field configurations that are unaffected by Hall drift. Here we address the crucial question of the stability of these equilibria through axially symmetric (two-dimensional (2D)) numerical simulations of Hall drift and ohmic diffusion, with the simplifying assumption of uniform electron density and conductivity. We demonstrate the 2D stability of a purely poloidal equilibrium, for which ohmic dissipation makes the field evolve toward an attractor state through adjacent stable configurations, around which damped oscillations occur. For this field, the decay scales with the ohmic timescale. We also study the case of an unstable equilibrium consisting of both poloidal and toroidal field components that are confined within the crust. This field evolves into a stable configuration, which undergoes damped oscillations superimposed on a slow evolution toward an attractor, just as the purely poloidal one.

  1. Social Interactions under Incomplete Information: Games, Equilibria, and Expectations

    NASA Astrophysics Data System (ADS)

    Yang, Chao

    My dissertation research investigates interactions of agents' behaviors through social networks when some information is not shared publicly, focusing on solutions to a series of challenging problems in empirical research, including heterogeneous expectations and multiple equilibria. The first chapter, "Social Interactions under Incomplete Information with Heterogeneous Expectations", extends the current literature in social interactions by devising econometric models and estimation tools with private information in not only the idiosyncratic shocks but also some exogenous covariates. For example, when analyzing peer effects in class performances, it was previously assumed that all control variables, including individual IQ and SAT scores, are known to the whole class, which is unrealistic. This chapter allows such exogenous variables to be private information and models agents' behaviors as outcomes of a Bayesian Nash Equilibrium in an incomplete information game. The distribution of equilibrium outcomes can be described by the equilibrium conditional expectations, which is unique when the parameters are within a reasonable range according to the contraction mapping theorem in function spaces. The equilibrium conditional expectations are heterogeneous in both exogenous characteristics and the private information, which makes estimation in this model more demanding than in previous ones. This problem is solved in a computationally efficient way by combining the quadrature method and the nested fixed point maximum likelihood estimation. In Monte Carlo experiments, if some exogenous characteristics are private information and the model is estimated under the mis-specified hypothesis that they are known to the public, estimates will be biased. Applying this model to municipal public spending in North Carolina, significant negative correlations between contiguous municipalities are found, showing free-riding effects. The Second chapter "A Tobit Model with Social

  2. Phase Equilibria Experiments on Nisyros, Greece:``the Right Stuff" in -``the Right Stuff" out

    NASA Astrophysics Data System (ADS)

    Pyle, D. M.; Hunt, C. A.; Barclay, J.; Charlier, B. L.

    2005-12-01

    inclusions, therefore a natural composition (SiO2 69 wt. %) is being used as a starting composition. This composition represents that of the most recent volcanic eruption on the island. A series of phase equilibria experiments are currently being conducted in Cold Seal Pressure Vessels over a temperature range of 750-900 °C, at varying pressures and water contents and a range of oxygen fugacities. Results from these will be presented in comparison with the natural assemblage in a search for the real storage conditions for the post-caldera dacites.

  3. Thermodynamic Calibration of Cr-Al Exchange Equilibria for Garnet and Spinel

    NASA Astrophysics Data System (ADS)

    Hamecher, E. A.; Antoshechkina, P. M.; Ghiorso, M. S.; Asimow, P. D.

    2009-12-01

    xMELTS is a new thermodynamic model of igneous phase equilibria (Ghiorso et al., 2007, Eos 88, V31C-0608) that extends MELTS (Ghiorso and Sack, 1995, CMP 119, 197-212) and pMELTS (Ghiorso et al., 2002, G3, 10.1029/2001GC000217) to a broader range of bulk compositions and to pressure and temperature conditions spanning from the shallow crust to the top of Earth’s lower mantle. To complete xMELTS, comprehensive garnet and pyroxene solid solution models that include Cr and other minor components must be developed. Garnet is an important phase involved in partial melting of the upper mantle because it controls partitioning of major and minor elements at pressures greater than 3 GPa. Chromium is a minor but significant component of mantle rocks as its presence increases the stability of spinel relative to plagioclase at low pressure and to garnet at high pressure. Thermodynamic models incorporating Cr into garnet solid solutions have been absent from the MELTS packages, motivating simulations for Cr-free bulk compositions and preventing accurate modeling of the spinel-garnet phase transition. The extension of the garnet model to include energetics of mixing on the Y-site is the first step in a planned calibration that will also include the majorite component needed for transition zone garnets. Initially, standard state properties and phase equilibria experiments for a Cr-bearing garnet endmember were compiled. Internally consistent thermodynamic properties of the endmember species were found by examination of reversal experiments on pure systems. We used the reversal experiments of Klemme (2004, Lithos 77, 639-646) to fix the enthalpy and entropy of knorringite (Mg3Cr2Si3O12), but were unable to fit the reversals using the standard state values given by Klemme and instead re-optimized these parameters. Although a Cr-bearing garnet model is included in the PERPLEX package (Connolly, 1990, AJS 290, 666-718; Connolly and Petrini, 2002, J.Met.Pet. 20, 697-708), the Y

  4. Bottom-up and top-down fabrication of nanowire-based electronic devices: In situ doping of vapor liquid solid grown silicon nanowires and etch-dependent leakage current in InGaAs tunnel junctions

    NASA Astrophysics Data System (ADS)

    Kuo, Meng-Wei

    Semiconductor nanowires are important components in future nanoelectronic and optoelectronic device applications. These nanowires can be fabricated using either bottom-up or top-down methods. While bottom-up techniques can achieve higher aspect ratio at reduced dimension without having surface and sub-surface damage, uniform doping distributions with abrupt junction profiles are less challenging for top-down methods. In this dissertation, nanowires fabricated by both methods were systematically investigated to understand: (1) the in situ incorporation of boron (B) dopants in Si nanowires grown by the bottom-up vapor-liquid-solid (VLS) technique, and (2) the impact of plasma-induced etch damage on InGaAs p +-i-n+ nanowire junctions for tunnel field-effect transistors (TFETs) applications. In Chapter 2 and 3, the in situ incorporation of B in Si nanowires grown using silane (SiH4) or silicon tetrachloride (SiCl4) as the Si precursor and trimethylboron (TMB) as the p-type dopant source is investigated by I-V measurements of individual nanowires. The results from measurements using a global-back-gated test structure reveal nonuniform B doping profiles on nanowires grown from SiH4, which is due to simultaneous incorporation of B from nanowire surface and the catalyst during VLS growth. In contrast, a uniform B doping profile in both the axial and radial directions is achieved for TMBdoped Si nanowires grown using SiCl4 at high substrate temperatures. In Chapter 4, the I-V characteristics of wet- and dry-etched InGaAs p+-i-n+ junctions with different mesa geometries, orientations, and perimeter-to-area ratios are compared to evaluate the impact of the dry etch process on the junction leakage current properties. Different post-dry etch treatments, including wet etching and thermal annealing, are performed and the effectiveness of each is assessed by temperaturedependent I-V measurements. As compared to wet-etched control devices, dry-etched junctions have a significantly

  5. Bootstrap currents in radio-frequency-driven tokamak equilibria

    SciTech Connect

    Hsiao, Ming-Yuan; Ehst, D.A.; Evans, K. Jr.

    1988-05-01

    Interest in the bootstrap current arising from neoclassical transport in tokamaks has increased recently in view of certain experimental observations. In this study, the bootstrap current is calculated for a number of rf current-driven tokamaks. Two-dimensional, self-consistent, steady-state tokamak MHD equilibria are obtained by including both the transport-driven bootstrap current and the externally driven rf current. The self-consistency is acomplished by iterating between two-dimensional MHD equilibrium calculations and the current calculations (including bootstrap and rf ray-tracing). Calculations for other reactor parameters of interest are also carried out. It is found that for reactor-grade plasmas, the bootstrap current contribution to the toroidal current is, in general, important. An approxiamte scaling law for GAMMA, based on parametric survey performed, is also obtained. 16 refs., 8 figs., 1 tab.

  6. Navigable networks as Nash equilibria of navigation games

    NASA Astrophysics Data System (ADS)

    Gulyás, András; Bíró, József J.; Kőrösi, Attila; Rétvári, Gábor; Krioukov, Dmitri

    2015-07-01

    Common sense suggests that networks are not random mazes of purposeless connections, but that these connections are organized so that networks can perform their functions well. One function common to many networks is targeted transport or navigation. Here, using game theory, we show that minimalistic networks designed to maximize the navigation efficiency at minimal cost share basic structural properties with real networks. These idealistic networks are Nash equilibria of a network construction game whose purpose is to find an optimal trade-off between the network cost and navigability. We show that these skeletons are present in the Internet, metabolic, English word, US airport, Hungarian road networks, and in a structural network of the human brain. The knowledge of these skeletons allows one to identify the minimal number of edges, by altering which one can efficiently improve or paralyse navigation in the network.

  7. Swelling equilibria for temperature-sensitive ampholytic hydrogels

    SciTech Connect

    Baker, J.P.; Stephens, D.R.; Blanch, H.W.; Prausnitz, J.M.

    1992-09-01

    Temperature-sensitive N-isopropylacrylamide (NIPA)-based ampho-lytic hydrogels were synthesized by copolymerizing NIPA with the cationic monomer methacrylamidopropyl trimethylammonium chloride (MAPTAC) and the anionic monomer sodium styrene sulfonate (SSS). The total nominal charge density of the hydrogels was held constant at 8 mol % (dry basis), while the molar ratio of anionic to cationic moieties within the hydrogels was varied. Swelling equilibria were measured in water at 6C, and in aqueous sodium chloride solutions ranging in concentration from 10{sup {minus}5}to 5 M and temperature ranging from 6 to 56C. Consistent with expectations, the swelling behavior of the hydrogels was found to be controlled by temperature at low salt concentrations; as the sodium chloride concentration increased, temperature control of hydrogel swelling decreased. Slight antipolyelectrolyte behavior was observed for the hydrogel prepared with equal molar amounts of MAPTAC and SSS.

  8. Efficiently Finding Trends in Macroscopic MHD Stability Using Perturbed Equilibria

    NASA Astrophysics Data System (ADS)

    Comer, K. J.; Callen, J. D.; Hegna, C. C.; Turnbull, A. D.; Cowley, S. C.

    2001-10-01

    The effects of equilibrium shaping and profiles on long wavelength ideal MHD instabilities in toroidal plasmas are traditionally studied using numerical parameter scans. Previously, we introduced a new perturbative technique to explore these dependencies: assuming small equilibrium variations, new stability properties are found using a perturbation of the energy principle rather than with a traditional stability code. With this approach, stability dependencies can be efficiently examined without numerically generating complete MHD stability results for every set of parameters (which can be time-intensive for accurate representations of several configurations). Here, we briefly expand on previous successful perturbed stability analyses for screw pinch equilibria by discussing cases where the approach fails. Next, we extend the approach to toroidal geometry using the GATO and TOQ codes, and present cases that both validate the approach and suggest caution in its application.

  9. Resonances and oscillatory behavior near multi-species plasma equilibria

    SciTech Connect

    Núñez, Manuel

    2014-03-15

    We consider dynamic multi-species plasma equilibria whose variables depend on a single spatial coordinate and linear perturbations of these. The linearized system may be reduced to a second-order one satisfied by the respective fluid streamfunctions. For the two-species case, the electron mass is a parameter small enough for a WKB asymptotic analysis to be justified. It turns out that the points where either the ion or electron equilibrium velocity equals the ratio between the temporal and transversal frequencies of the perturbation are turning or singular points of the system, connecting exponentially increasing or decreasing solutions to oscillatory ones. The crucial role of singular points in the balance between the different contributions to the electron kinetic energy is explored.

  10. Navigable networks as Nash equilibria of navigation games.

    PubMed

    Gulyás, András; Bíró, József J; Kőrösi, Attila; Rétvári, Gábor; Krioukov, Dmitri

    2015-07-03

    Common sense suggests that networks are not random mazes of purposeless connections, but that these connections are organized so that networks can perform their functions well. One function common to many networks is targeted transport or navigation. Here, using game theory, we show that minimalistic networks designed to maximize the navigation efficiency at minimal cost share basic structural properties with real networks. These idealistic networks are Nash equilibria of a network construction game whose purpose is to find an optimal trade-off between the network cost and navigability. We show that these skeletons are present in the Internet, metabolic, English word, US airport, Hungarian road networks, and in a structural network of the human brain. The knowledge of these skeletons allows one to identify the minimal number of edges, by altering which one can efficiently improve or paralyse navigation in the network.

  11. Furnace refractory corrosion and phase equilibria in electric smelting

    SciTech Connect

    Kaibicheva, M.N.

    1985-07-01

    By calculating the melting curves in smelting, in accordance with the phase equilibria in the FeO-Fe/sub 2/O/sub 3/-SiO/sub 2/ system, it is shown that at the approach to the ternary points (1140, 1150 and 1456/sup 0/C), the amount of liquid phase in the samples of smelting dust reaches 47%. The dust from all the compositions is wholly transferred into the melt at 1560/sup 0/C. The components of the smelting dust interact with the phases of the refractory where there is a temperature gradient and cause the formation of zones in the components and wear in the lining of the electric furnaces by chipping. The smelting dust causes a change in the chemical composition of the refractory which leads to a reduction in the refractoriness of the working layer and to wear on this layer by flashing off.

  12. Boric acid equilibria in near-critical and supercritical water

    SciTech Connect

    Wofford, W.T.; Gloyna, E.F.; Johnston, K.P.

    1998-05-01

    Greater knowledge of acid-base equilibria is crucial to understanding the chemistry of hydrothermal processes including oxidation of organics, corrosion, catalysis, hydrolysis reactions, crystal growth and formation, precipitation of metal complexes and steam power cycles. The pH values of aqueous solutions of boric acid and KOH were measured with the optical indicator 2-naphthol at temperatures from 300 to 380 C. The equilibrium constant K{sub b}{sup {minus}1} for the reaction B(OH){sub 3} + OH{sup {minus}} = B(OH){sub 4}{sup {minus}} was determined from the pH measurements and correlated with a modified Born model. The titration curve for the addition of HCl to sodium borate exhibits strong acid-strong base behavior even at 350 C and 24.1 MPa. At these conditions, aqueous solutions of sodium borate buffer the pH at 9.6 {+-} 0.25.

  13. Three-dimensional equilibria in axially symmetric tokamaks

    PubMed Central

    Garabedian, Paul R.

    2006-01-01

    The NSTAB and TRAN computer codes have been developed to study equilibrium, stability, and transport in fusion plasmas with three-dimensional (3D) geometry. The numerical method that is applied calculates islands in tokamaks like the Doublet III-D at General Atomic and the International Thermonuclear Experimental Reactor. When bifurcated 3D solutions are used in Monte Carlo computations of the energy confinement time, a realistic simulation of transport is obtained. The significance of finding many 3D magnetohydrodynamic equilibria in axially symmetric tokamaks needs attention because their cumulative effect may contribute to the prompt loss of α particles or to crashes and disruptions that are observed. The 3D theory predicts good performance for stellarators. PMID:17159158

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

    SciTech Connect

    Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas

    2015-01-01

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

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

    DOE PAGESBeta

    Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas

    2015-01-01

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

  16. Recent developments in Bayesian inference of tokamak plasma equilibria and high-dimensional stochastic quadratures

    NASA Astrophysics Data System (ADS)

    von Nessi, G. T.; Hole, M. J.; The MAST Team

    2014-11-01

    We present recent results and technical breakthroughs for the Bayesian inference of tokamak equilibria using force-balance as a prior constraint. Issues surrounding model parameter representation and posterior analysis are discussed and addressed. These points motivate the recent advancements embodied in the Bayesian Equilibrium Analysis and Simulation Tool (BEAST) software being presently utilized to study equilibria on the Mega-Ampere Spherical Tokamak (MAST) experiment in the UK (von Nessi et al 2012 J. Phys. A 46 185501). State-of-the-art results of using BEAST to study MAST equilibria are reviewed, with recent code advancements being systematically presented though out the manuscript.

  17. Interpretation of trace element and isotope features of basalts: relevance of field relations, petrology, major element data, phase equilibria, and magma chamber modeling in basalt petrogenesis

    NASA Astrophysics Data System (ADS)

    O'Hara, M. J.; Herzberg, C.

    2002-06-01

    The concentrations and ratios of the major elements determine the physical properties and the phase equilibria behavior of peridotites and basalts in response to the changing energy contents of the systems. The behavior of the trace elements and isotopic features are influenced in their turn by the phase equilibria, by the physical character of the partial melting and partial crystallization processes, and by the way in which a magma interacts with its wall rocks. Concentrating on the trace element and isotope contents of basalts to the exclusion of the field relations, petrology, major element data, and phase equilibria is as improvident as slaughtering the buffalo for the sake of its tongue. The crust is a cool boundary layer and a density filter, which impedes the upward transfer of hot, dense "primary" picritic and komatiitic liquids. Planetary crusts are sites of large-scale contamination and extensive partial crystallization of primitive melts striving to escape to the surface. Escape of truly unmodified primitive melts to the surface is a rare event, requiring the resolution of daunting problems in chemical and mechanical engineering. Primary status for volumetrically abundant basalts such as mid-ocean ridge basalt, ocean island basalt, and continental flood basalts is denied by their low-pressure cotectic character, first remarked upon on petrological grounds in 1928 and on experimental grounds in 1962. These basalt liquids are products of crystal-liquid separation at low pressure. Primary status for these common basalts is further denied by the phase equilibria of such compositions at elevated pressures, when the required residual mantle mineralogy (magnesian olivine and orthopyroxene) is not stable at the liquidus. It is also denied by the picritic or komatiitic nature of partial melts of candidate upper-mantle compositions at high pressures - a conclusion supported by calculation of the melt composition, which would need to be extracted in order to

  18. Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

    PubMed

    Tsuchiya, Jun; Tsuchiya, Taku

    2008-12-01

    We investigate high-P,T phase equilibria of the MgSiO(3)-Al(2)O(3) system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh(2)O(3)(II) phase, present calculations demonstrate that (i) dissolving Al(2)O(3) tends to decrease the postperovskite transition pressure of MgSiO(3) but the effect is not significant ( approximately -0.2 GPa/mol% Al(2)O(3)); (ii) Al(2)O(3) produces the narrow perovskite+postperovskite coexisting P,T area (approximately 1 GPa) for the pyrolitic concentration (x(Al2O3) approximately 6 mol%), which is sufficiently responsible to the deep-mantle D'' seismic discontinuity; (iii) the transition would be smeared (approximately 4 GPa) for the basaltic Al-rich composition (x(Al2O3) approximately 20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh(2)O(3)(II) with increasing the Al concentration involving small displacements of the Mg-site cations.

  19. Petrogenesis of Mt. Baker basalts (Cascade arc): Constraints from thermobarometry, phase equilibria, trace elements and isotopes

    NASA Astrophysics Data System (ADS)

    Mullen, E. K.; McCallum, I. S.

    2010-12-01

    Primitive arc basalts provide information on sub-arc mantle compositions and processes. The relative abundance of basalts in the Cascade arc decreases northward, and basalts are rare in the most northerly segment of the arc (Garibaldi belt) where the Mt. Baker volcanic field (MBVF) is located. Following reconstruction of the compositions of the primary basalts at MBVF (olivine addition ± plag subtraction), we have applied phase equilibria and forward-modeled trace element abundances and isotope ratios to obtain petrogenetic constraints. The most primitive lavas are the Sulphur Cr, Lk Shannon, and Park Butte basalts and the Hogback, Tarn Plateau, and Cathedral Crag basaltic andesites, ranging from 716 to 10 ka. Most erupted peripheral to the major centers. Spinel/olivine and Fe-Ti oxide oxybarometry indicate redox states of ~QFM + 1 corresponding to Fe3+/ΣFe = 0.20. Mg# ranges from 51 to 71. The lavas are medium-K and similar to calc-alkaline basalts and high-Mg basaltic andesites from the High Cascades. MBVF basalts have higher MgO and lower CaO and Al2O3 than typical CAB and HAOT, grading to alkalic compositions with TiO2 and Na2O of up to 1.65 and 5.4 wt%, respectively (Sulphur Cr). Phenocryst contents are 5 to 33% (plag + olivine ± cpx) and the lavas are holo- or hypocrystalline with glass contents of up to 15%. The whole rocks are close to equilibrium with olivine cores (range Fo 87-68). Plagioclase cores range from An 88-68. Reconstructed primary basalt compositions give liquidus T and P values (from olivine-liquid equilibria and silica activities) ranging from 1280°C and 1 GPa (Tarn Plateau) to 1350°C and 1.4 GPa (Sulphur Cr), corresponding to the upper mantle above the core of the mantle wedge. These estimates take into account the 1 to 3 wt% initial H2O contents of the basalts calculated using plagioclase cores. Phase equilibria of the primary basalts indicate a similar pressure range of 1-2 GPa and indicate a residual mantle assemblage of harzburgite

  20. A Multistep Equilibria-Redox-Complexation Demonstration to Illustrate Le Chatelier's Principle.

    ERIC Educational Resources Information Center

    Berger, Tomas G.; Mellon, Edward K.

    1996-01-01

    Describes a process that can be used to illustrate a number of chemical principles including Le Chatelier's principle, redox chemistry, equilibria versus steady state situations, and solubility of species. (JRH)

  1. Linguistic structure emerges through the interaction of memory constraints and communicative pressures.

    PubMed

    Lewis, Molly L; Frank, Michael C

    2016-01-01

    If memory constraints were the only limitation on language processing, the best possible language would be one with only one word. But to explain the rich structure of language, we need to posit a second constraint: the pressure to communicate informatively. Many aspects of linguistic structure can be accounted for by appealing to equilibria that result from these two pressures. PMID:27562423

  2. Predicting mixture phase equilibria and critical behavior using the SAFT-VRX approach.

    PubMed

    Sun, Lixin; Zhao, Honggang; Kiselev, Sergei B; McCabe, Clare

    2005-05-12

    The SAFT-VRX equation of state combines the SAFT-VR equation with a crossover function that smoothly transforms the classical equation into a nonanalytical form close to the critical point. By a combinination of the accuracy of the SAFT-VR approach away from the critical region with the asymptotic scaling behavior seen at the critical point of real fluids, the SAFT-VRX equation can accurately describe the global fluid phase diagram. In previous work, we demonstrated that the SAFT-VRX equation very accurately describes the pvT and phase behavior of both nonassociating and associating pure fluids, with a minimum of fitting to experimental data. Here, we present a generalized SAFT-VRX equation of state for binary mixtures that is found to accurately predict the vapor-liquid equilibrium and pvT behavior of the systems studied. In particular, we examine binary mixtures of n-alkanes and carbon dioxide + n-alkanes. The SAFT-VRX equation accurately describes not only the gas-liquid critical locus for these systems but also the vapor-liquid equilibrium phase diagrams and thermal properties in single-phase regions.

  3. Dynamical Behaviors of Multiple Equilibria in Competitive Neural Networks With Discontinuous Nonmonotonic Piecewise Linear Activation Functions.

    PubMed

    Nie, Xiaobing; Zheng, Wei Xing

    2016-03-01

    This paper addresses the problem of coexistence and dynamical behaviors of multiple equilibria for competitive neural networks. First, a general class of discontinuous nonmonotonic piecewise linear activation functions is introduced for competitive neural networks. Then based on the fixed point theorem and theory of strict diagonal dominance matrix, it is shown that under some conditions, such n -neuron competitive neural networks can have 5(n) equilibria, among which 3(n) equilibria are locally stable and the others are unstable. More importantly, it is revealed that the neural networks with the discontinuous activation functions introduced in this paper can have both more total equilibria and locally stable equilibria than the ones with other activation functions, such as the continuous Mexican-hat-type activation function and discontinuous two-level activation function. Furthermore, the 3(n) locally stable equilibria given in this paper are located in not only saturated regions, but also unsaturated regions, which is different from the existing results on multistability of neural networks with multiple level activation functions. A simulation example is provided to illustrate and validate the theoretical findings.

  4. Thermodynamics and Phase Equilibria of Concurrent Assimilation and Fractional Crystallization (AFC) in Crustal Magma Bodies

    NASA Astrophysics Data System (ADS)

    Creamer, J. B.; Spera, F. J.; Bohrson, W. A.; Ghiorso, M. S.

    2009-12-01

    Mafic magmas generated by partial melting of mantle peridotites, eclogites or clinopyroxenites are hotter than, compositionally distinct from and have higher liquidus temperatures than the crustal rocks through which they ascend or are emplaced. The low thermal conductivity of crystalline and molten silicates implies that steep thermal gradients along the margins of propagating melt-filled fractures and stagnant magma bodies can develop and lead to crustal anatexis especially at depths >~10 km. Small differences in ambient deviatoric stresses within the crust can lead to the percolation of anatectic melts into adjacent magma. The magnitude of contamination is strongly dependant upon permeability which in turn depends upon the square of the volume fraction of anatectic melt, itself controlled by local phase equilibria. From the thermochemical vantage, AFC processes may be quantified using the Magma Chamber Simulator (MCS) by studying the variables that define the extent of AFC: thermal interaction mass ratio (ratio of pristine magma mass to mass of wallrock), bulk composition (including volatiles) of pristine magma and wallrock, the mean pressure and prevailing oxygen fugacity at which AFC occurs. Here we present MCS phase equilibria and major element solutions for a number of scenarios in which the sensible variables defining the extent of assimilation have been systematically varied. In particular, initial magma and wallrock temperatures, relative masses of wallrock and magma, oxygen fugacity and the mean pressure of AFC interaction are defined. The sub-systems are then allowed to proceed towards thermodynamic (thermal and chemical potential) equilibrium. Incremental enthalpy changes associated with magma cooling and crystallization are transferred to wallrock where heating and possible partial melting can occur. Fractional crystallization occurs in the magma and once the wallrock temperature exceeds its solidus, equilibrium melting in wallrock is enabled. When

  5. Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons

    SciTech Connect

    Lencka, M. ); Anderko, A. Polish Academy of Sciences, Warszawa )

    1993-03-01

    Recently, much attention has been focused on the production of environmentally acceptable refrigerants, which not only offer desirable physico-chemical properties, but do not deplete the ozone layer and do not cause the greenhouse effect. The production of such refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is indispensable to know the phase behavior of these mixtures. While the phase behavior of refrigerant mixtures can be adequately modeled in the absence of HF using standard thermodynamic techniques, drastically increases the complexity of the mixture because of its unusually strong association. The association of HF manifests itself in its significantly reduced gas-phase compressibility factor and the strong nonideality of mixtures containing HF and hydrocarbons or halocarbons. In this work, the authors develop an accurate, yet simple, association model for HF and compare it with simulation data. The model is combined with a simple equation of state to yield a closed-form expression that is applicable to both pure fluids and mixtures. In addition to representing the pure-component data for HF, the theory accurately predicts phase equilibria in HF + halocarbon systems.

  6. Singular Isothermal Disks. Paper 2; Nonaxiymmetric Bifurcations and Equilibria

    NASA Technical Reports Server (NTRS)

    Galli, Danielle; Shu, Frank H.; Laughlin, Gregory; Lizano, Susana

    2000-01-01

    We review the difficulties of the classical fission and fragmentation hypotheses for the formation of binary and multiple stars. A crucial missing ingredient in previous theoretical studies is the inclusion of dynamically important levels of magnetic fields. As a minimal model for a candidate presursor to the formation of binary and multiple stars, we therefore formulate and solve the problem of the equilibria of isopedically magnetized, singular isothermal disks, without the assumption of axial symmetry. Considerable analytical progress can be made if we restrict our attention to models that are scale-free, i.e., that have surface densities that vary inversely with distance omega from the rotation axis of the system. In agreement with earlier analysis by Syer and Tremaine, we find that lopsided (M = 1) configurations exist at any dimensionless rotation rate, including zero. Multiple-lobed (M = 2, 3, 4, ...) configurations bifurcate from an underlying axisymmetric sequence at progressively higher dimensionless rates of rotation, but such nonaxisymmetric sequences always terminate in shockwaves before they have a chance to fission into M = 2, 3, 4, ... separate bodies. On the basis of our experience in this paper, we advance the hypothesis that binary and multiple star-formation from smooth (i.e., not highly turbulent) starting states that are supercritical but in unstable mechanical balance requires the rapid (i.e., dynamical) loss of magnetic flux at some stage of the ensuing gravitational collapse.

  7. Different Protonation Equilibria of 4-Methylimidazole and Acetic Acid

    SciTech Connect

    Gu, Wei; Helms, Volkhard H.

    2007-12-03

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Dynamic protonation equilibria in water of one 4-methylimidazole molecule as well as for pairs and groups consisting of 4- methylimidazole, acetic acid and bridging water molecules are studied using Q-HOP molecular dynamics simulation. We find a qualitatively different protonation behavior of 4-methylimidazole compared to that of acetic acid. On one hand, deprotonated, neutral 4-methylimidazole cannot as easily attract a freely diffusing extra proton from solution. Once the proton is bound, however, it remains tightly bound on a time scale of tens of nanoseconds. In a linear chain composed of acetic acid, a separating water molecule and 4-methylimidazole, an excess proton is equally shared between 4-methylimidazole and water. When a water molecule is linearly placed between two acetic acid molecules, the excess proton is always found on the central water. On the other hand, an excess proton in a 4-methylimidazole-water- 4-methylimidazole chain is always localized on one of the two 4- methylimidazoles. These findings are of interest to the discussion of proton transfer along chains of amino acids and water molecules in biomolecules.

  8. Linear Instability Analysis for Toroidal Plasma Flow Equilibria

    NASA Astrophysics Data System (ADS)

    Varadarajan, V.; Miley, G. H.

    1996-02-01

    The non-self-adjoint Frieman-Rotenberg equation for the linear ideal magnetohydrodynamic modes in flow equilibria is numerically solved in shaped finite-aspect ratio axisymmetric tokamak geometry. A quadratic form is derived from this equation, and, in particular, the self-adjoint force operator with finite toroidal rotation is cast into a manifestly self-adjoint form. The toroidal rotational velocities in the subsonic regime are considered. The quadratic form is discretized by a mixed finite-element procedure in the radial direction and by Fourier modes in the periodic directions. The mode frequency of the unstable mode is located by root searching, and the final root refinement is obtained by a rapid inverse iteration procedure for complex roots. The real part of then= 1 internal kink mode scales linearly with the plasma rotation, and the imaginary part of the unstable mode is at least an order of magnitude higher in the presence of high plasma rotation velocities. The kink mode is also found to be unstable at high rotation velocities, even when the axis safety factor is above unity. The instability characterized by these features is termed here as the "centrifugal" instability. The centrifugal kink instability would have finite real parts, as shown by the plasma rotation observed in plasma devices such as tokamaks. To explain the features of this mode, the plasma rotation should be taken into account. Therein lies the usefulness of the computational analysis presented here.

  9. On the stability of MHD equilibria with flow

    NASA Astrophysics Data System (ADS)

    Andreussi, Tommaso; Morrison, Philip J.; Pegoraro, Francesco

    2012-03-01

    Three kinds of energy principles arising from the Hamiltonian structure of the (MHD) equations are used to determine sufficient stability conditions. The Lagrangian energy principle of Ref.[1] is presented and the stability conditions for symmetric and non-symmetric perturbations are introduced. Exploiting the noncanonical Hamiltonian formulation of MHD [2] plasma flows are analyzed in terms of Eulerian variables. An energy principle in Eulerian form is deduced for equilibria with a geometric symmetry and sufficient conditions for stability are obtained by expanding a functional F composed of the sum of the Eulerian energy plus Casimir invariants to second order. Next, an energy principle based on dynamically accessible variations [3] that preserve the invariants of the system explicitly is considered. Dynamically accessible variations do not rely on any symmetry and thus give general criteria for stability. Finally, the conditions obtained from the three different approaches are compared and implications about nonlinear stability are discussed.[4pt] [1] E.A. Frieman and M. Rotenberg, Rev. Mod. Phys., 32 898 (1960).[0pt] [2] P.J. Morrison and J.M. Greene, Phys. Rev. Lett., 45 790 (1980).[0pt] [3] P.J. Morrison, Rev. Mod. Phys., 70 467 (1998).

  10. Phase Equilibria, Phase Diagrams and Phase Transformations - 2nd Edition

    NASA Astrophysics Data System (ADS)

    Hillert, Mats

    2006-03-01

    Computational tools allow material scientists to model and analyze increasingly complicated systems to appreciate material behavior. Accurate use and interpretation however, requires a strong understanding of the thermodynamic principles that underpin phase equilibrium, transformation and state. This fully revised and updated edition covers the fundamentals of thermodynamics, with a view to modern computer applications. The theoretical basis of chemical equilibria and chemical changes is covered with an emphasis on the properties of phase diagrams. Starting with the basic principles, discussion moves to systems involving multiple phases. New chapters cover irreversible thermodynamics, extremum principles, and the thermodynamics of surfaces and interfaces. Theoretical descriptions of equilibrium conditions, the state of systems at equilibrium and the changes as equilibrium is reached, are all demonstrated graphically. With illustrative examples - many computer calculated - and worked examples, this textbook is an valuable resource for advanced undergraduates and graduate students in materials science and engineering. Fully revised and updated edition covering the fundamentals of thermodynamics with a view to modern computer applications such as Thermo-Calc Emphasis is placed on phase diagrams, the key application of thermodynamics Contains numerous illustrative examples, many computer-calculated and some for real systems, and worked examples to help demonstrate the principles

  11. Lattice melting and rotation in perpetually pulsating equilibria

    SciTech Connect

    Pichon, C.; Lynden-Bell, D.; Pichon, J.; Lynden-Bell, R.

    2007-01-15

    Systems whose potential energies consists of pieces that scale as r{sup -2} together with pieces that scale as r{sup 2}, show no violent relaxation to Virial equilibrium but may pulsate at considerable amplitude forever. Despite this pulsation these systems form lattices when the nonpulsational ''energy'' is low, and these disintegrate as that energy is increased. The ''specific heats'' show the expected halving as the ''solid'' is gradually replaced by the ''fluid'' of independent particles. The forms of the lattices are described here for N{<=}18 and they become hexagonal close packed for large N. In the larger N limit, a shell structure is formed. Their large N behavior is analogous to a {gamma}=5/3 polytropic fluid with a quasigravity such that every element of fluid attracts every other in proportion to their separation. For such a fluid, we study the ''rotating pulsating equilibria'' and their relaxation back to uniform but pulsating rotation. We also compare the rotating pulsating fluid to its discrete counterpart, and study the rate at which the rotating crystal redistributes angular momentum and mixes as a function of extra heat content.

  12. Predicting mixed-gas adsorption equilibria on activated carbon for precombustion CO2 capture.

    PubMed

    García, S; Pis, J J; Rubiera, F; Pevida, C

    2013-05-21

    We present experimentally measured adsorption isotherms of CO2, H2, and N2 on a phenol-formaldehyde resin-based activated carbon, which had been previously synthesized for the separation of CO2 in a precombustion capture process. The single component adsorption isotherms were measured in a magnetic suspension balance at three different temperatures (298, 318, and 338 K) and over a large range of pressures (from 0 to 3000-4000 kPa). These values cover the temperature and pressure conditions likely to be found in a precombustion capture scenario, where CO2 needs to be separated from a CO2/H2/N2 gas stream at high pressure (~1000-1500 kPa) and with a high CO2 concentration (~20-40 vol %). Data on the pure component isotherms were correlated using the Langmuir, Sips, and dual-site Langmuir (DSL) models, i.e., a two-, three-, and four-parameter model, respectively. By using the pure component isotherm fitting parameters, adsorption equilibrium was then predicted for multicomponent gas mixtures by the extended models. The DSL model was formulated considering the energetic site-matching concept, recently addressed in the literature. Experimental gas-mixture adsorption equilibrium data were calculated from breakthrough experiments conducted in a lab-scale fixed-bed reactor and compared with the predictions from the models. Breakthrough experiments were carried out at a temperature of 318 K and five different pressures (300, 500, 1000, 1500, and 2000 kPa) where two different CO2/H2/N2 gas mixtures were used as the feed gas in the adsorption step. The DSL model was found to be the one that most accurately predicted the CO2 adsorption equilibrium in the multicomponent mixture. The results presented in this work highlight the importance of performing experimental measurements of mixture adsorption equilibria, as they are of utmost importance to discriminate between models and to correctly select the one that most closely reflects the actual process.

  13. Study of improved methods for predicting chemical equilibria. Final technical report, April 1, 1993--August 31, 1997

    SciTech Connect

    Lenz, T.G.; Vaughan, J.D.

    1997-10-01

    A long-standing goal of chemical engineers and chemists has been the development of techniques for accurate prediction of the thermodynamic properties of isolated molecules. The thermochemical functions for an ideal gas then provide a means of computing chemical equilibria, and such computations can be extended to condensed phase chemical equilibria with appropriate physical property data. Such capability for predicting diverse chemical equilibria is important in today`s competitive international economic environment, where bringing new products to market rapidly and efficiently is crucial. The purpose of this project has been to develop such computational methods for predicting chemical equilibria.

  14. The system H 2O-NaCl. Part I: Correlation formulae for phase relations in temperature-pressure-composition space from 0 to 1000 °C, 0 to 5000 bar, and 0 to 1 XNaCl

    NASA Astrophysics Data System (ADS)

    Driesner, Thomas; Heinrich, Christoph A.

    2007-10-01

    Realistic simulations of fluid flow in geologic systems have severely been hampered by the lack of a consistent formulation for fluid properties for binary salt-water fluids over the temperature-pressure-composition ranges encountered in the Earth's crust. As the first of two companion studies, a set of correlations describing the phase stability relations in the system H 2O-NaCl is developed. Pure water is described by the IAPS-84 equation of state. New correlations comprise the vapor pressure of halite and molten NaCl, the NaCl melting curve, the composition of halite-saturated liquid and vapor, the pressure of vapor + liquid + halite coexistence, the temperature-pressure and temperature-composition relations for the critical curve, and the compositions of liquid and vapor on the vapor + liquid coexistence surface. The correlations yield accurate values for temperatures from 0 to 1000 °C, pressures from 0 to 5000 bar, and compositions from 0 to 1 XNaCl (mole fraction of NaCl). To facilitate their use in fluid flow simulations, the correlations are entirely formulated as functions of temperature, pressure and composition.

  15. Predicting Water Activity for Complex Wastes with Solvation Cluster Equilibria (SCE) - 12042

    SciTech Connect

    Agnew, S.F.; Reynolds, J.G.; Johnston, C.T.

    2012-07-01

    Predicting an electrolyte mixture's water activity, i.e. the ratio of water vapor pressure over a solution with that of pure water, in principle reveals both boiling point and solubilities for that mixture. Better predictions of these properties helps support the ongoing missions to concentrate complex nuclear waste mixtures in order to conserve tank space and improved predictions of water activity will help. A new approach for predicting water activity, the solvation cluster equilibria (SCE) model, uses pure electrolyte water activities to predict water activity for a complex mixture of those electrolytes. An SCE function based on electrolyte hydration free energy and a standard Debye- Hueckel (DH) charge compression fits each pure electrolyte's water activity with three parameters. Given these pure electrolyte water activities, the SCE predicts any mixture water activity over a large range of concentration with an additional parameter for each mixture vector, the multinarity. In contrast to ionic strength, which scales with concentration, multinarity is related to the relative proportion of electrolytes in a mixture and can either increase or decrease the water activity prediction over a broad range of concentration for that mixture. The SCE model predicts water activity for complex electrolyte mixtures based on the water activities of pure electrolytes. Three parameter SCE functions fit the water activities of pure electrolytes and along with a single multinarity parameter for each mixture vector then predict the mixture water activity. Predictions of water activity can in principle predict solution electrolyte activity and this relationship will be explored in the future. Predicting electrolyte activities for complex mixtures provides a means of determining solubilities for each electrolyte. Although there are a number of reports [9, 10, 11] of water activity models for pure and binary mixtures of electrolytes, none of them compare measured versus calculated

  16. Liquid-liquid equilibria of binary mixtures of a lipidic ionic liquid with hydrocarbons.

    PubMed

    Green, Blane D; Badini, Alexander J; O'Brien, Richard A; Davis, James H; West, Kevin N

    2016-01-28

    Although structurally diverse, many ionic liquids (ILs) are polar in nature due to the strong coulombic forces inherent in ionic compounds. However, the overall polarity of the IL can be tuned by incorporating significant nonpolar content into one or more of the constituent ions. In this work, the binary liquid-liquid equilibria of one such IL, 1-methyl-3-(Z-octadec-9-enyl)imidazolium bistriflimide, with several hydrocarbons (n-hexane, n-octane, n-decane, cyclohexane, methylcyclohexane, 1-octene) is measured over the temperature range 0-70 °C at ambient pressure using a combination of cloud point and gravimetric techniques. The phase behavior of the systems are similar in that they exhibit two phases: one that is 60-90 mole% hydrocarbon and a second phase that is nearly pure hydrocarbon. Each phase exhibits a weak dependence of composition on temperature (steep curve) above ∼10 °C, likely due to swelling and restructuring of the nonpolar nano-domains of the IL being limited by energetically unfavorable restructuring in the polar nano-domains. The solubility of the n-alkanes decreases with increasing size (molar volume), a trend that continues for the cyclic alkanes, for which upper critical solution temperatures are observed below 70 °C. 1-Octene is found to be more soluble than n-octane, attributable to a combination of its lower molar volume and slightly higher polarity. The COSMO-RS model is used to predict the T-x'-x'' diagrams and gives good qualitative agreement of the observed trends. This work presents the highest known solubility of n-alkanes in an IL to date and tuning the structure of the ionic liquid to maximize the size/shape trends observed may provide the basis for enhanced separations of nonpolar species.

  17. MHD Stability Trends from Perturbed Equilibria: Possible Limitations with Toroidal Geometry

    NASA Astrophysics Data System (ADS)

    Comer, K. J.; Callen, J. D.; Hegna, C. C.; Turnbull, A. D.; Cowley, S.

    2003-10-01

    The effects of equilibrium changes on ideal MHD properties are usually studied using numerical parameter scans. Previously, we introduced a new technique to explore these dependencies: changes in the potential energy δ W due to equilibrium changes are found with an expansion of the energy principle, rather than an eigenvalue-solver code. Validation of the approach in toroidal geometry attempted to use GATO (an ideal MHD stability code) and DIII-D shot 87009. The approach should succeed with the global modes of 87009; however, ˜ 0.1% changes to qo predicted δ W rapidly increasing. Perturbing β of other toroidal equilibria resulted in similar behavior. We first review results for a cylindrical equilibrium and for 87009. Between the cylindrical case and 87009 lie several other equilibria, which should produce intermediate results. We examine several of these intermediate equilibria, starting with the cylindrical case and changing aspect ratio, shape and profiles until ending at 87009.

  18. Biparametric equilibria bifurcations of the Pierce diode: A one-dimensional plasma-filled device

    SciTech Connect

    Terra, Maisa O.

    2011-03-15

    The equilibria bifurcations of the biparametric version of the classical Pierce diode, a one-dimensional plasma-filled device, are analyzed in detail. Our investigation reveals that this spatiotemporal model is not structurally stable in relation to a second control parameter, the ratio of the plasma ion density to the injected electron beam density. For the first time, we relate the existence of one-fluid chaotic regions with specific biparametric equilibria bifurcations, identifying the restricted regions in the parametric plane where they occur. We show that the system presents several biparametric scenarios involving codimension-two transcritical bifurcations. Finally, we provide the spatial profile of the stable and unstable one-fluid equilibria in order to describe their metamorphoses.

  19. Effect of temperature on acid-base equilibria in separation techniques. A review.

    PubMed

    Gagliardi, Leonardo G; Tascon, Marcos; Castells, Cecilia B

    2015-08-19

    Studies on the theoretical principles of acid-base equilibria are reviewed and the influence of temperature on secondary chemical equilibria within the context of separation techniques, in water and also in aqueous-organic solvent mixtures, is discussed. In order to define the relationships between the retention in liquid chromatography or the migration velocity in capillary electrophoresis and temperature, the main properties of acid-base equilibria have to be taken into account for both, the analytes and the conjugate pairs chosen to control the solution pH. The focus of this review is based on liquid-liquid extraction (LLE), liquid chromatography (LC) and capillary electrophoresis (CE), with emphasis on the use of temperature as a useful variable to modify selectivity on a predictable basis. Simplified models were evaluated to achieve practical optimizations involving pH and temperature (in LLE and CE) as well as solvent composition in reversed-phase LC.

  20. Predominance Diagrams, a Useful Tool for the Correlation of the Precipitation-Solubility Equilibrium with Other Ionic Equilibria

    ERIC Educational Resources Information Center

    Pereira, Constantino Fernandez; Alcalde, Manuel; Villegas, Rosario; Vale, Jose

    2007-01-01

    The four types of ionic equilibria--acid-base, redox, precipitation, and complexation--have certain similarities, which has led some authors to develop a unified treatment of them. These authors have highlighted the common aspects and tried to find a systemization of the equilibria that would facilitate learning them. In this unified treatment,…

  1. Phase equilibria constraints on pre-eruptive magma storage conditions for the 1956 eruption of Bezymianny Volcano, Kamchatka, Russia

    NASA Astrophysics Data System (ADS)

    Shcherbakov, Vasily D.; Neill, Owen K.; Izbekov, Pavel E.; Plechov, Pavel Yu.

    2013-08-01

    Phase equilibria experiments were performed on andesites from the catastrophic 1956 eruption of Bezymianny Volcano, Kamchatka, Russia, to determine pre-eruptive magma storage conditions. Fifteen experiments were conducted under water-saturated conditions, with oxygen fugacity equal to the Ni-NiO oxygen buffer, at temperatures between 775 and 1100 °C and pressures between 50 and 200 MPa. Simultaneous amphibole and plagioclase crystallization is reproduced at ≤ 850 °C and ≥ 200 MPa. The simultaneous crystallization temperature range of the plagioclase-clinopyroxene-orthopyroxene-Fe-Ti oxide assemblage increases with decreasing pressure, from 840 to 940 °C at 150 MPa to 940-1020 °C at 50 MPa. Melt inclusion compositions in plagioclase phenocrysts and matrix glass match experimental melt compositions reproduced at 50-100 MPa and ≤ 50 MPa, respectively. Presence of the silica phase in groundmass and mature amphibole breakdown rims suggests that magma has been stored at ca. 3 km depth prior to the final ascent for at least 40 days. Syn-eruptive ascent led to decompression-driven crystallization, which caused a temperature increase from 850-900 °C to 950-1000 °C.

  2. Prediction of fluid phase equilibria and interfacial tension of triangle-well fluids using transition matrix Monte Carlo

    NASA Astrophysics Data System (ADS)

    Sengupta, Angan; Adhikari, Jhumpa

    2016-05-01

    The triangle-well (TW) potential is a simple model which is able to capture the essence of the intermolecular attraction in real molecules. Transition matrix Monte Carlo simulations in the grand canonical ensemble (GC-TMMC) are performed to investigate the role of the range of attraction on the features of fluid phase equilibria. As the TW potential range increases, the vapour-liquid coexistence curves shift towards a higher temperature range with the critical temperature and pressure increasing, and the critical density values decreasing. These GC-TMMC results are in excellent agreement with the predictions of Gibbs ensemble Monte Carlo and replica exchange Monte Carlo (REMC) simulations reported in literature. Using the GC-TMMC method, the vapour pressures are also computed directly from the particle number probability distributions (PNPDs). It has been noted in literature that the surface tension values are computationally more expensive and difficult to determine than other coexistence properties using molecular simulations. The PNPDs from GC-TMMC simulations along with Binder's formalism allow for the calculation of the interfacial tension with relative ease. Also, our simulation generated results for the interfacial tension are in good agreement with the literature data obtained using REMC (via the virial route) and the plots of our interfacial tension values as a function of temperature are smooth unlike the literature data.

  3. Phase and chemical equilibria in the transesterification reaction of vegetable oils with supercritical lower alcohols

    NASA Astrophysics Data System (ADS)

    Anikeev, V. I.; Stepanov, D. A.; Ermakova, A.

    2011-08-01

    Calculations of thermodynamic data are performed for fatty acid triglycerides, free fatty acids, and fatty acid methyl esters, participants of the transesterification reaction of vegetable oils that occurs in methanol. Using the obtained thermodynamic parameters, the phase diagrams for the reaction mixture are constructed, and the chemical equilibria of the esterification reaction of free fatty acids and the transesterification reaction of fatty acid triglycerides attained upon treatment with supercritical methanol are determined. Relying on our analysis of the obtained equilibria for the esterification reaction of fatty acids and the transesterification reaction of triglycerides attained upon treatment with lower alcohols, we select the optimum conditions for performing the reaction in practice.

  4. Phase equilibria in the Ni-Al-Ti system at 1173 k

    NASA Astrophysics Data System (ADS)

    Nash, P.; Liang, W. W.

    1985-03-01

    The phase equilibria at 1173 K have been determined in the Ni-AI-Ti system for Al contents less than 50 at. pct. The extent of the H (Ni2AlTi) phase field has been established as well as the extent of solubility in the binary compounds γ (Ni3Al), ν(Ni3Ti), β2(NiTi), NiTi2, and ζ(AlTi3). Substantial differences were found between the phase equilibria determined in this study and previous studies, in part due to the large solubility of Al in NiTi2.

  5. Exotic equilibria of Harary graphs and a new minimum degree lower bound for synchronization

    SciTech Connect

    Canale, Eduardo A.; Monzón, Pablo

    2015-02-15

    This work is concerned with stability of equilibria in the homogeneous (equal frequencies) Kuramoto model of weakly coupled oscillators. In 2012 [R. Taylor, J. Phys. A: Math. Theor. 45, 1–15 (2012)], a sufficient condition for almost global synchronization was found in terms of the minimum degree–order ratio of the graph. In this work, a new lower bound for this ratio is given. The improvement is achieved by a concrete infinite sequence of regular graphs. Besides, non standard unstable equilibria of the graphs studied in Wiley et al. [Chaos 16, 015103 (2006)] are shown to exist as conjectured in that work.

  6. Two-dimensional magnetohydrodynamic equilibria with flow and studies of equilibrium fluctuations

    SciTech Connect

    Agim, Y.Z.

    1989-01-01

    A set of reduced ideal MHD (magnetohydrodynamic) equations is derived to investigate equilibria of plasmas with mass flow in general two-dimensional geometry. These equations provide a means of investigating the effects of flow on self-consistent equilibria in a number of new two-dimensional configurations such as helically symmetric configurations with helical axis, which are relevant to stellarators, as well as axisymmetric configurations. In the second part, magnetic fluctuations due to the thermally excited MHD waves are investigated using fluid and kinetic models to describe a stable, uniform, compressible plasma in the range above the drift wave frequency and below the ion cyclotron frequency.

  7. Dark Matter Equilibria in Galaxies and Galaxy Systems

    NASA Astrophysics Data System (ADS)

    Lapi, A.; Cavaliere, A.

    2009-02-01

    In the dark matter (DM) halos embedding galaxies and galaxy systems the "entropy" K ≡ σ2/ρ2/3 (a quantity that combines the radial velocity dispersion σ with the density ρ) is found from intensive N-body simulations to follow a power-law run K vprop r α throughout the halos' bulk, with α around 1.25. Taking up from phenomenology just that α≈ const. applies, we cut through the rich analytic contents of the Jeans equation describing the self-gravitating equilibria of the DM; we specifically focus on computing and discussing a set of novel physical solutions that we name α-profiles, marked by the entropy slope α itself, and by the maximal gravitational pull κcrit(α) required for a viable equilibrium to hold. We then use an advanced semianalytic description for the cosmological buildup of halos to constrain the values of α to within the narrow range 1.25-1.29 from galaxies to galaxy systems; these correspond to halos' current masses in the range 1011-1015 M sun. Our range of α applies since the transition time that—both in our semianalytic description and in state-of-the-art numerical simulations—separates two development stages: an early violent collapse that comprises a few major mergers and enforces dynamical mixing, followed by smoother mass addition through slow accretion. In our range of α we provide a close fit for the relation κcrit(α), and discuss a related physical interpretation in terms of incomplete randomization of the infall kinetic energy through dynamical mixing. We also give an accurate analytic representation of the α-profiles with parameters derived from the Jeans equation; this provides straightforward precision fits to recent detailed data from gravitational lensing in and around massive galaxy clusters, and thus replaces the empirical Navarro-Frenk-White formula relieving the related problems of high concentration and old age. We finally stress how our findings and predictions as to α and κcrit contribute to

  8. Chromium Redox Equilibria in Fluids and Minerals under Hydrothermal and Subduction-zone Conditions

    NASA Astrophysics Data System (ADS)

    Hao, J.; Sverjensky, D. A.; Hazen, R. M.

    2015-12-01

    Chromium mobility and isotopic variations have been reported from a variety of high-temperature environments from hydrothermal to diamond-forming at elevated temperatures and pressures [1, 2, 3]. In addition, experiments under upper mantle conditions reported Cr-rich fluids in equilibrium with chromium oxide (Cr3+2O3) [4]. These studies suggest the need for theoretical models of the aqueous speciation of chromium in fluids and the stabilities of Cr minerals under deep crustal and upper mantle conditions. We estimated the thermodynamic properties of aqueous Cr2+, Cr3+, HCrO4-, CrO42-, and Cr2O72- using published data [5, 6] and the Deep Earth Water Model [7] to predict the different oxidation states of aqueous Cr to 1,000 °C and 5.0 GPa. We show that Cr(II) becomes the major redox state of Cr in hydrothermal fluids at 100 to 400 °C, with log fO2,g at magnetite/hematite over a wide range of pH values. In subduction zones, with log fO2,g at QFM to QFM - 2, a range of Cr redox states (II, III, and VI) may exist at 600 °C and 5 GPa depending on the pH. However, at higher temperatures (1000 °C), aqueous Cr(III) disappears and Cr(II) is favored relative to Cr(VI), again depending on the pH. Our predicted stability of Cr(II) in aqueous fluids at high temperatures suggests new mechanisms for redox/pH dependent Cr isotopic fractionation. We also estimated the thermodynamic properties of Cr(II)- and Cr(III)-garnets with the Sverjensky-Molling equation [8] to investigate the stability of Cr-garnet-fluid equilibria at elevated pressures and temperatures. References: [1] Schoenberg et al., 2008, Chem Geol 249, 294-306; [2] Farkaš et al., 2013, GCA 123, 74-92; [3] Stachel & Harris, 2008, Ore Geol. Rev, 34, 5-32; [4] Klein-BenDavid et al., 2011, Lithos 125, 122-130; [5] Ball & Nordstrom, 1998, J Chem Eng Data 43, 895-918; [6] Johnson & Nelson, 2012, Inorg Chem 51, 6116-6128; [7] Sverjensky et al. 2014, GCA 129, 125-145; [8] Sverjensky & Molling, 1992, Nature 356, 231-234.

  9. Supra-Pressure Detonation of Aluminized Explosive

    NASA Astrophysics Data System (ADS)

    Brown, Ronald; Karosich, B.; Gamble, J.; Stork, J.; Biesterveld, A.; Moore, T.; Sinibaldi, J.; Walpole, M.; Lindfors, A.; Jackson, K.; Koontz, R.; Thompson, D.

    2007-06-01

    Results suggest that there is a continuum of reactions induced behind a supra-pressure convergent shock front in explosive cores of coaxial charges. The pressures in convergent fronts continually increase at an increasing rate from the circumference to the charge axis. Furthermore the unreacted explosive enveloped within the front is pre-pressurized at Von Neumann states much greater than from divergent detonation. For the case where the initiating sleeve detonates at constant velocity, the convergent front in the core moves at comparable velocity, suggesting a nearly common Rayleigh line behavior along the front. The sustained chemistry across the front, however, differs along the radii because of the pressure-dependent equilibria. The velocity of a sustained front in a PBXN-111 core circumferentially initiated by thin sleeves of either PBXN-110 or PBXN-112 is increased by approximately 40 percent. Measured peak pressure is approximately 600 times greater than that in a divergent front resulting from point initiation.

  10. Dynamics of climate and ecosystem coupling: abrupt changes and multiple equilibria.

    PubMed Central

    Higgins, Paul A T; Mastrandrea, Michael D; Schneider, Stephen H

    2002-01-01

    Interactions between subunits of the global climate-biosphere system (e.g. atmosphere, ocean, biosphere and cryosphere) often lead to behaviour that is not evident when each subunit is viewed in isolation. This newly evident behaviour is an emergent property of the coupled subsystems. Interactions between thermohaline circulation and climate illustrate one emergent property of coupling ocean and atmospheric circulation. The multiple thermohaline circulation equilibria that result caused abrupt climate changes in the past and may cause abrupt climate changes in the future. Similarly, coupling between the climate system and ecosystem structure and function produces complex behaviour in certain regions. For example, atmosphere-biosphere interactions in the Sahel region of West Africa lead to multiple stable equilibria. Either wet or dry climate equilibria can occur under otherwise identical forcing conditions. The equilibrium reached is dependent on past history (i.e. initial conditions), and relatively small perturbations to either climate or vegetation can cause switching between the two equilibria. Both thermohaline circulation and the climate-vegetation system in the Sahel are prone to abrupt changes that may be irreversible. This complicates the relatively linear view of global changes held in many scientific and policy communities. Emergent properties of coupled socio-natural systems add yet another layer of complexity to the policy debate. As a result, the social and economic consequences of possible global changes are likely to be underestimated in most conventional analyses because these nonlinear, abrupt and irreversible responses are insufficiently considered. PMID:12079526

  11. The SX Solver: A Computer Program for Analyzing Solvent-Extraction Equilibria: Version 3.0

    SciTech Connect

    Lumetta, Gregg J.

    2002-01-17

    A new computer program, the SX Solver, has been developed to analyze solvent-extraction equilibria. The program operates out of Microsoft Excel and uses the built-in Solver function to minimize the sum of the square of the residuals between measured and calculated distribution coefficients. The extraction of nitric acid by tributyl phosphate has been modeled to illustrate the programs use.

  12. Dynamics of climate and ecosystem coupling: abrupt changes and multiple equilibria.

    PubMed

    Higgins, Paul A T; Mastrandrea, Michael D; Schneider, Stephen H

    2002-05-29

    Interactions between subunits of the global climate-biosphere system (e.g. atmosphere, ocean, biosphere and cryosphere) often lead to behaviour that is not evident when each subunit is viewed in isolation. This newly evident behaviour is an emergent property of the coupled subsystems. Interactions between thermohaline circulation and climate illustrate one emergent property of coupling ocean and atmospheric circulation. The multiple thermohaline circulation equilibria that result caused abrupt climate changes in the past and may cause abrupt climate changes in the future. Similarly, coupling between the climate system and ecosystem structure and function produces complex behaviour in certain regions. For example, atmosphere-biosphere interactions in the Sahel region of West Africa lead to multiple stable equilibria. Either wet or dry climate equilibria can occur under otherwise identical forcing conditions. The equilibrium reached is dependent on past history (i.e. initial conditions), and relatively small perturbations to either climate or vegetation can cause switching between the two equilibria. Both thermohaline circulation and the climate-vegetation system in the Sahel are prone to abrupt changes that may be irreversible. This complicates the relatively linear view of global changes held in many scientific and policy communities. Emergent properties of coupled socio-natural systems add yet another layer of complexity to the policy debate. As a result, the social and economic consequences of possible global changes are likely to be underestimated in most conventional analyses because these nonlinear, abrupt and irreversible responses are insufficiently considered.

  13. New investigation of phase equilibria in the system Al–Cu–Si

    PubMed Central

    Ponweiser, Norbert; Richter, Klaus W.

    2012-01-01

    The phase equilibria and invariant reactions in the system Al–Cu–Si were investigated by a combination of optical microscopy, powder X-ray diffraction (XRD), differential thermal analysis (DTA) and electron probe micro analysis (EPMA). Isothermal phase equilibria were investigated within two isothermal sections. The isothermal section at 500 °C covers the whole ternary composition range and largely confirms the findings of previous phase diagram investigations. The isothermal section at 700 °C describes phase equilibria only in the complex Cu-rich part of the phase diagram. A new ternary compound τ was found in the region between (Al,Cu)-γ1 and (Cu,Si)-γ and its solubility range was determined. The solubility of Al in κ-CuSi was found to be extremely high at 700 °C. In contrast, no ternary solubility in the β-phase of Cu–Al was found, although this phase is supposed to form a complete solid solution according to previous phase diagram assessments. Two isopleths, at 10 and 40 at.% Si, were investigated by means of DTA and a partial ternary reaction scheme (Scheil diagram) was constructed, based on the current work and the latest findings in the binary systems Al–Cu and Cu–Si. The current study shows that the high temperature equilibria in the Cu-rich corner are still poorly understood and additional studies in this area would be favorable. PMID:22287828

  14. Dynamics of parabolic equations via the finite element method I. Continuity of the set of equilibria

    NASA Astrophysics Data System (ADS)

    Figueroa-López, R. N.; Lozada-Cruz, G.

    2016-11-01

    In this paper we study the dynamics of parabolic semilinear differential equations with homogeneous Dirichlet boundary conditions via the discretization of finite element method. We provide an appropriate functional setting to treat this problem and, as a first step, we show the continuity of the set of equilibria and of its linear unstable manifolds.

  15. Dynamics of climate and ecosystem coupling: abrupt changes and multiple equilibria.

    PubMed

    Higgins, Paul A T; Mastrandrea, Michael D; Schneider, Stephen H

    2002-05-29

    Interactions between subunits of the global climate-biosphere system (e.g. atmosphere, ocean, biosphere and cryosphere) often lead to behaviour that is not evident when each subunit is viewed in isolation. This newly evident behaviour is an emergent property of the coupled subsystems. Interactions between thermohaline circulation and climate illustrate one emergent property of coupling ocean and atmospheric circulation. The multiple thermohaline circulation equilibria that result caused abrupt climate changes in the past and may cause abrupt climate changes in the future. Similarly, coupling between the climate system and ecosystem structure and function produces complex behaviour in certain regions. For example, atmosphere-biosphere interactions in the Sahel region of West Africa lead to multiple stable equilibria. Either wet or dry climate equilibria can occur under otherwise identical forcing conditions. The equilibrium reached is dependent on past history (i.e. initial conditions), and relatively small perturbations to either climate or vegetation can cause switching between the two equilibria. Both thermohaline circulation and the climate-vegetation system in the Sahel are prone to abrupt changes that may be irreversible. This complicates the relatively linear view of global changes held in many scientific and policy communities. Emergent properties of coupled socio-natural systems add yet another layer of complexity to the policy debate. As a result, the social and economic consequences of possible global changes are likely to be underestimated in most conventional analyses because these nonlinear, abrupt and irreversible responses are insufficiently considered. PMID:12079526

  16. A Computer Algebra Approach to Solving Chemical Equilibria in General Chemistry

    ERIC Educational Resources Information Center

    Kalainoff, Melinda; Lachance, Russ; Riegner, Dawn; Biaglow, Andrew

    2012-01-01

    In this article, we report on a semester-long study of the incorporation into our general chemistry course, of advanced algebraic and computer algebra techniques for solving chemical equilibrium problems. The method presented here is an alternative to the commonly used concentration table method for describing chemical equilibria in general…

  17. The Representation of Highly Non-Ideal Phase Equilibria Using Computer Graphics.

    ERIC Educational Resources Information Center

    Charos, Georgios N.; And Others

    1986-01-01

    Previous work focused on use of computer graphics in teaching thermodynamic phase equilibria for classes I and II. Extends this work to include the considerably more non-ideal phase behavior shown by classes III, IV, and V. Student and instructor response has been overwhelmingly positive about the approach. (JN)

  18. Kinetic equilibria of relativistic collisionless plasmas in the presence of non-stationary electromagnetic fields

    SciTech Connect

    Cremaschini, Claudio Stuchlík, Zdeněk; Tessarotto, Massimo

    2014-03-15

    The kinetic description of relativistic plasmas in the presence of time-varying and spatially non-uniform electromagnetic (EM) fields is a fundamental theoretical issue both in astrophysics and plasma physics. This refers, in particular, to the treatment of collisionless and strongly-magnetized plasmas in the presence of intense radiation sources. In this paper, the problem is investigated in the framework of a covariant gyrokinetic treatment for Vlasov–Maxwell equilibria. The existence of a new class of kinetic equilibria is pointed out, which occur for spatially-symmetric systems. These equilibria are shown to exist in the presence of non-uniform background EM fields and curved space-time. In the non-relativistic limit, this feature permits the determination of kinetic equilibria even for plasmas in which particle energy is not conserved due to the occurrence of explicitly time-dependent EM fields. Finally, absolute stability criteria are established which apply in the case of infinitesimal symmetric perturbations that can be either externally or internally produced.

  19. A Note on the Calculation of Concentrations in the Case of Many Simultaneous Equilibria.

    ERIC Educational Resources Information Center

    Feenstra, T. P.

    1979-01-01

    The calculation of concentrations in the case of many simultaneous equilibria can be reduced to a search for a local minimum of a function of n variables, in which n denotes the number of mass balances involved. The method is simple and time-saving, but requires the availability of a computer. (author/BB)

  20. Capabilities for measuring physical and chemical properties of rocks at high pressure

    SciTech Connect

    Durham, W.B.

    1990-01-01

    The Experimental Geophysics Group of the Earth Sciences Department at Lawrence Livermore National Laboratory (LLNL) has experimental equipment that measures a variety of physical properties and phase equilibria and kinetics on rocks and minerals at extreme pressures (to 500 GPa) and temperatures (from 10 to 2800 K). These experimental capabilities are described in this report in terms of published results, photographs, and schematic diagrams.

  1. Determination of Epsomite-Hexahydrite Equilibria by the Humidity-Buffer Technique at 0.1 MPa with Implications for Phase Equilibria in the System MgSO4-H2O

    NASA Astrophysics Data System (ADS)

    Chou, I.-Ming; Seal, Robert R.

    2003-11-01

    Epsomite (MgSO4.7H2O) and hexahydrite (MgSO4.6H2O) are common minerals found in marine evaporite deposits, in saline lakes as precipitates, in weathering zones of coal and metallic deposits, in some soils and their efflorescences, and possibly on the surface of Europa as evaporite deposits. Thermodynamic properties of these two minerals reported in the literature are in poor agreement. In this study, epsomite-hexahydrite equilibria were determined along four humidity-buffer curves at 0.1 MPa and between 25 and 45°C. Results obtained for the reaction epsomite = hexahydrite + H2O, as demonstrated by very tight reversals along each humidity buffer, can be represented by ln K(+/- 0.012) = 20.001 - 7182.07/T, where K is the equilibrium constant, and T is temperature in Kelvin. The derived standard Gibbs free energy of reaction is 10.13 +/- 0.07 kJ/mol, which is essentially the same value as that calculated from vapor pressure measurements reported in the literature. However, this value is at least 0.8 kJ/mol lower than those calculated from the data derived mostly from calorimetric measurements.

  2. Determination of epsomite-hexahydrite equilibria by the humidity-buffer technique at 0.1 MPa with implications for phase equilibria in the system MgSO4-H2O.

    USGS Publications Warehouse

    Chou, I.-Ming; Seal, R.R.

    2003-01-01

    Epsomite (MgSO(4).7H(2)O) and hexahydrite (MgSO(4).6H(2)O) are common minerals found in marine evaporite deposits, in saline lakes as precipitates, in weathering zones of coal and metallic deposits, in some soils and their efflorescences, and possibly on the surface of Europa as evaporite deposits. Thermodynamic properties of these two minerals reported in the literature are in poor agreement. In this study, epsomite-hexahydrite equilibria were determined along four humidity-buffer curves at 0.1 MPa and between 25 and 45 degrees C. Results obtained for the reaction epsomite = hexahydrite + H(2)O, as demonstrated by very tight reversals along each humidity buffer, can be represented by ln K(+/- 0.012) = 20.001 - 7182.07/T, where K is the equilibrium constant, and T is temperature in Kelvin. The derived standard Gibbs free energy of reaction is 10.13 +/- 0.07 kJ/mol, which is essentially the same value as that calculated from vapor pressure measurements reported in the literature. However, this value is at least 0.8 kJ/mol lower than those calculated from the data derived mostly from calorimetric measurements.

  3. Investigations of solvent properties and solvent effects on chemical equilibria and reaction rates

    NASA Astrophysics Data System (ADS)

    Defeo, Laura Lynn Thomas

    Thermodynamic and structural properties computed via simulations of pure liquids and dilute solutions are routinely used as a metric of accuracy for condensed-phase force fields and in the development and testing of new methodology. Additionally, reliable modeling of solvent systems is critical to investigations of physical phenomena, such as the elucidation of solvent effects on chemical equilibria and reaction rates. This dissertation highlights a series of studies that span these topics. The Lennard-Jones 12-6 functional form, often invoked to model van der Waals interactions, has been argued to be too repulsive at short internuclear separations. Monte Carlo simulations of organic liquids at various temperatures and pressures show that this function, in conjunction with OPLS parameters, is capable of reproducing experimental densities. In order to address potential cumulative deviations of computed properties and conformational differences between the gas phase and pure liquids, Monte Carlo simulations have been carried out for the homologous n-alkane series C4H10-C12H26 using the OPLS-AA force field. Favorable structural motifs of longer alkanes were also investigated to study self solvation in the gas phase. Next, an overview of the computation of free energy changes in solution using perturbation theory, overlap sampling, and related approximate methods is presented. Results are provided for free energies of hydration of OPLS-AA substituted benzenes in TIP4P water. For comparable amounts of computer time, the double-wide and overlap sampling methods yield very similar results. QM/MM simulations of the Diels-Alder reactions of cyclopentadiene with 1,4-naphthoquinone, methyl vinyl ketone, and acrylonitrile have been carried out at the water-vacuum interface and in the gas phase. The relative free energies of activation and transition structure geometries at the interface were intermediate between those calculated in the gas phase and in bulk water, consistent

  4. Effect of Fluorine on Near-Liquidus Phase Equilibria of Basalts

    NASA Technical Reports Server (NTRS)

    Filiberto, Justin; Wood, Justin; Loan, Le; Dasgupta, Rajdeep; Shimizu, Nobumichi; Treiman, Allan H.

    2010-01-01

    Volatile species such as H2O, CO2, F, and Cl have significant impact in generation and differentiation of basaltic melts. Thus far experimental work has primarily focused on the effect of water and carbon dioxide on basalt crystallization, liquid-line of descent, and mantle melting [e.g., 1, 2] and the effects of halogens have received far less attention [3-4]. However, melts in the planetary interiors can have non-negligible chlorine and fluorine concentrations. Here, we explore the effects of fluorine on near-liquidus phase equilibria of basalt. We have conducted nominally anhydrous piston cylinder experiments using graphite capsules at 0.6 - 1.5 GPa on an Fe-rich model basalt composition. 1.75 wt% fluorine was added to the starting mix in the form of AgF2. Fluorine in the experimental glass was measured by SIMS and major elements of glass and minerals were analyzed by EPMA. Nominally volatile free experiments yield a liquidus temperature from 1330 C at 0.8GPa to 1400 at 1.6GPa and an olivine(Fo72)-pyroxene(En68)-liquid multiple saturation point at 1.25 GPa and 1375 C. The F-bearing experiments yield a liquiudus temperature from 1260 C at 0.6GPa to 1305 at 1.5GPa and an ol(Fo66)-pyx(En64)-MSP at 1 GPa and 1260 C. This shows that F depresses the basalt liquidus, extends the pyroxene stability field to lower pressure, and forces the liquidus phases to be more Fe-rich. KD(Fe-Mg/mineral-melt) calculated for both pyroxenes and olivines show an increase with increasing F content of the melt. Therefore, we infer that F complexes with Mg in the melt and thus increases the melt s silica activity, depressing the liquidus and changing the composition of the crystallizing minerals. Our study demonstrates that on a weight percent basis, the effect of fluorine is similar to the effect of H2O [1] and Cl [3] on freezing point depression of basalts. But on an atomic fraction basis, the effect of F on liquidus depression of basalts is xxxx compared to the effect of H. Future

  5. High poloidal beta equilibria in TFTR limited by a natural inboard poloidal field null

    SciTech Connect

    Sabbagh, S.A.; Gross, R.A.; Mauel, M.E.; Navratil, G.A. . Dept. of Applied Physics); Bell, M.G.; Bell, R.; Bitter, M.; Bretz, N.L.; Budny, R.V.; Bush, C.E.; Chance, M.S.; Efthimion, P.C.; Fredrickson, E.D.; Hatcher, R.; Hawryluk, R.J.; Hirshman, S.P.; Janos, A.C.; Jardin, S.C.; Jassby, D.L.; Manickam, J.; McCune, D.C.; McGuire, K.M.; Medley, S.S.; Mueller, D.; Nagayama, Y.; Ow

    1991-07-01

    Recent operation of the Tokamak Fusion Test Reactor TFTR, has produced plasma equilibria with values of {Lambda} {triple bond} {beta}{sub p eq} + l{sub i}/2 as large as 7, {epsilon}{beta}{sub p dia} {triple bond} 2{mu}{sub 0}{epsilon}/{much lt}B{sub p}{much gt}{sup 2} as large as 1.6, and Troyon normalized diamagnetic beta, {beta}{sub N dia} {triple bond} 10{sup 8}<{beta}{sub t}{perpendicular}>aB{sub 0}/I{sub p} as large as 4.7. When {epsilon}{beta}{sub p dia} {approx gt} 1.25, a separatrix entered the vacuum chamber, producing a naturally diverted discharge which was sustained for many energy confinement times, {tau}{sub E}. The largest values of {epsilon}{beta}{sub p} and plasma stored energy were obtained when the plasma current was ramped down prior to neutral beam injection. The measured peak ion and electron temperatures were as large as 24 keV and 8.5 keV, respectively. Plasma stored energy in excess of 2.5 MJ and {tau}{sub E} greater than 130 msec were obtained. Confinement times of greater than 3 times that expected from L-mode predictions have been achieved. The fusion power gain. Q{sub DD}, reached a values of 1.3 {times} 10{sup {minus}3} in a discharge with I{sub p} = 1 MA and {epsilon}{beta}{sub p dia} = 0.85. A large, sustained negative loop voltage during the steady state portion of the discharge indicates that a substantial non-inductive component of I{sub p} exists in these plasmas. Transport code analysis indicates that the bootstrap current constitutes up to 65% of I{sup p}. Magnetohydrodynamic (MHD) ballooning stability analysis shows that while these plasmas are near, or at the {beta}{sub p} limit, the pressure gradient in the plasma core is in the first region of stability to high-n modes. 24 refs., 10 figs.

  6. High temperature phase equilibria studies in the Bi-Sr-Ca-Cu-O-Ag system

    SciTech Connect

    Margulies, Lawrence

    1999-11-08

    A variety of experimental techniques were utilized to examine the high temperature phase equilibria in the Bi-Sr-Ca-Cu-O-Ag system. Quenching studies were used to determine the liquid solubility of Ag in the Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} (Bi2212) melt and the details of the peritectic decomposition pathway of Bi2212 as a function on Ag content and oxygen partial pressure (PO{sub 2}). A liquid immiscibility region between oxide and Ag liquids in the 8--98 at% range was found above 900 C. Two eutectics were found in the Bi2212-Ag pseudobinary. On the oxide rich side, a eutectic exists at approximately 4 at% Ag. On the Ag rich side, a eutectic exists at approximately 98 at% Ag at a temperature of 15 C below the melting point of pure Ag. Six distinct solid phases were found to be in equilibrium with the partial melt within the Ag content and PO{sub 2} range studied. The stability of these solid phases were found to be highly sensitive to PO{sub 2}, and to a much lesser extent Ag content. High temperature x-ray diffraction (HTXRD) studies of this system are in conflict with these results. It is suggested that these discrepancies are due to experimental artifacts caused by the significant thermal gradients and lack of full bulk sampling which is inherent in conventional HTXRD designs. In part 2, a new furnace design compatible with synchrotron radiation sources is introduced to address these problems. This design allows for full bulk sampling in a low thermal gradient environment using Debye-Scherrer transmission geometry. Sample spinning is also introduced in the design to eliminate preferred orientation and incomplete powder averaging and allow for quantitative phase analysis and structural refinement. Studies on model systems are presented to demonstrate the capabilities for high resolution structural studies (Al{sub 2}O{sub 3}) and time resolved phase transformation studies (SrCO{sub 3}). Finally, the Bi2212 system is examined to confirm the quenching results

  7. Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

    PubMed

    Keasler, Samuel J; Charan, Sophia M; Wick, Collin D; Economou, Ioannis G; Siepmann, J Ilja

    2012-09-13

    While the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field has generally been successful at providing parameters that are highly transferable between different molecules, the polarity and polarizability of a given functional group can be significantly perturbed in small cyclic structures, which limits the transferability of parameters obtained for linear molecules. This has motivated us to develop a version of the TraPPE-UA force field specifically for five- and six-membered cyclic alkanes and ethers. The Lennard-Jones parameters for the methylene group obtained from cyclic alkanes are transferred to the ethers for each ring size, and those for the oxygen atom are common to all compounds for a given ring size. However, the partial charges are molecule specific and parametrized using liquid-phase dielectric constants. This model yields accurate saturated liquid densities and vapor pressures, critical temperatures and densities, normal boiling points, heat capacities, and isothermal compressibilities for the following molecules: cyclopentane, tetrahydrofuran, 1,3-dioxolane, cyclohexane, oxane, 1,4-dioxane, 1,3-dioxane, and 1,3,5-trioxane. The azeotropic behavior and separation factor for the binary mixtures of 1,3-dioxolane/cyclohexane and ethanol/1,4-dioxane are qualitively reproduced. PMID:22900670

  8. Comparison of equilibria and kinetics of high surface area activated carbon produced from different precursors and by different chemical treatments

    SciTech Connect

    Ahmadpour, A.; King, B.A.; Do, D.D.

    1998-04-01

    Activated carbons prepared by chemical activation of coal and macadamia nutshell precursors with KOH and ZnCl{sub 2} have been studied in terms of their equilibrium and dynamic characteristics. These characteristics were then related to the micropore properties: surface area, volume, and half-width. Volumetric techniques were used for equilibria characterization and an FT-IR batch adsorber for dynamics. Carbons activated by KOH resulted in a more microporous structure, while those activated by zinc chloride were more mesoporous. High surface area samples were further studied in terms of their methane adsorption uptake. It was found that nutshell-derived activated carbons have a higher adsorption capacity per unit mass than those derived from coal; however, this was offset by lower particle density (mass/volume). High-pressure (2 GPa) pelletization of the carbons used for dynamic testing had a detrimental effect on capacity, presumably from pore collapse. Dynamic characteristics were found to be rather similar between the samples, with those treated with KOH displaying slower adsorption time scales.

  9. Determination of goslarite-bianchite equilibria by the humidity-buffer technique at 0.1 MPa

    USGS Publications Warehouse

    Chou, I.-Ming; Seal, R.R.

    2005-01-01

    Goslarite-bianchite equilibria were determined along four humidity-buffer curves at 0.1 MPa and between 27 and 36 ??C. Results, based on tight reversals along each humidity buffer, can be represented by ln K (??0.005)=19.643-7015.38/T, where K is the equilibrium constant and T is temperature in K. Our data are in excellent agreement with several previous vapor-pressure measurements and are consistent with the solubility data reported in the literature. Thermodynamic analysis of these data yields 9.634 (??0.056) kJ mol-1 for the standard Gibbs free energy of reaction, which is in good agreement with the value of 9.658 kJ mol-1 calculated from the thermodynamic data compiled and evaluated by Wagman et al. [Wagman, D.D., Evans, W.H., Parker, V.B., Schumm, R.H., Halow. I., Bailey, S.M., Churney, K.L., Nuttal, R.L., 1982. The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units. J. Phys. Chem. Ref. Data 11, Suppl. 2].

  10. Anhydrite Solubility and Ca Isotope Fractionation in the Vapor-Liquid Field of the NaCl-H2O System: Implications for Hydrothermal Vent Fluids at Mid-ocean Ridges

    NASA Astrophysics Data System (ADS)

    Scheuermann, P.; Syverson, D. D.; Higgins, J. A.; Seyfried, W. E., Jr.

    2015-12-01

    Hydrothermal experiments were performed at 410, 420 and 450°C between 180-450 bar to investigate anhydrite (CaSO4) solubility and Ca isotope fractionation in the liquid-vapor stability field of the NaCl-H2O system. Experiments were conducted in flexible gold reaction cells and a fixed volume Ti reactor to reach all pressures between the critical curve and three-phase boundary. During isothermal decompression at 410°C, anhydrite solubility in the liquid phase increases (1 to 9 mmol/kg Ca), whereas the solubility decreases in the vapor phase (130 to < 10 umol/kg Ca). At 410°C and 290-270 bar, the partition coefficient, log Km = log (mv / ml), for Ca decreases from -1.35 to -2.46, and that of SO4 decreases from -1.76 to -2.82. At 420°C the Ca:SO4 ratio of the starting solution was 2:1, and the pH25°C decreases in the liquid and increases in the vapor upon decompression. Ca hydrolysis in the liquid and complex interactions between undetermined aqueous species in the vapor could explain this pattern. At 410 and 450°C, the experiments started with a Ca:SO4 ratio of 1:1. Along the 410°C isotherm, pH25°C initially increases in both the liquid and vapor, potentially caused by precipitation of an H+ bearing salt, such as NaHSO4. 30-40 bar below the critical curve there is a sudden decrease in pH25°C as the putative salt phase may become unstable and dissolve. At 450°C, pH25°C decreases in the vapor and increases in the liquid, as HCl and H2SO4 partition into the vapor. Ca isotope data at 420°C between 375-300 bar indicate that the vapor is isotopically light relative to the liquid. At lower pressures both phases approach the isotopic composition of the coexisting anhydrite, suggesting that dissolved Ca speciation becomes more structurally similar to anhydrite. This study furthers our understanding of elemental partitioning and isotopic fractionation in mineral-fluid systems with implications for mass transfer reactions at/near the magma-hydrothermal boundary at

  11. Supply-demand equilibria and the size-number trade-off in spatially structured recreational fisheries.

    PubMed

    Wilson, Kyle L; Cantin, Ariane; Ward, Hillary G M; Newton, Eric R; Mee, Jonathan A; Varkey, Divya A; Parkinson, Eric A; Post, John R

    2016-06-01

    Recreational fishing effort varies across complex inland landscapes (e.g., lake-districts) and appears influenced by both angler preferences and qualities of the fishery resource, like fish size and abundance. However, fish size and abundance have an ecological trade-off within a population, thereby structuring equal-quality isopleths expressing this trade-off across the fishing landscape. Since expressed preferences of recreational anglers (i.e., site-selection of high-quality fishing opportunities among many lakes) can be analogous to optimal foraging strategies of natural predators, adopting such concepts can aid in understanding scale-dependence in fish-angler interactions and impacts of fishing across broad landscapes. Here, we assumed a fish supply-angler demand equilibria and adapted a novel bivariate measure of fishing quality based on fish size and catch rates to assess how recreational anglers influence fishing quality among a complex inland landscape. We then applied this metric to evaluate (1) angler preferences for caught and released fish compared to harvested fish, (2) the nonlinear size-numbers trade-off with uncertainty in both traits, and (3) the spatial-scale of the equilibria across 62 lakes and four independent management regions in British Columbia's (BC) rainbow trout Oncorhynchus mykiss fishery. We found anglers had low preference for caught and released fish (~10% of the value compared to harvested fish), which modified anglers' perception of fishing quality. Hence, fishing quality and angler effort was not influenced simply by total fish caught, but largely by harvested fish catch rates. Fishing quality varied from BC's northern regions (larger fish and more abundant) compared to southern regions (smaller fish and less abundant) directly associated with a 2.5 times increase in annual fishing effort in southern regions, suggesting that latent fishing pressure can structure the size-numbers trade-off in rainbow trout populations. The

  12. Supply-demand equilibria and the size-number trade-off in spatially structured recreational fisheries.

    PubMed

    Wilson, Kyle L; Cantin, Ariane; Ward, Hillary G M; Newton, Eric R; Mee, Jonathan A; Varkey, Divya A; Parkinson, Eric A; Post, John R

    2016-06-01

    Recreational fishing effort varies across complex inland landscapes (e.g., lake-districts) and appears influenced by both angler preferences and qualities of the fishery resource, like fish size and abundance. However, fish size and abundance have an ecological trade-off within a population, thereby structuring equal-quality isopleths expressing this trade-off across the fishing landscape. Since expressed preferences of recreational anglers (i.e., site-selection of high-quality fishing opportunities among many lakes) can be analogous to optimal foraging strategies of natural predators, adopting such concepts can aid in understanding scale-dependence in fish-angler interactions and impacts of fishing across broad landscapes. Here, we assumed a fish supply-angler demand equilibria and adapted a novel bivariate measure of fishing quality based on fish size and catch rates to assess how recreational anglers influence fishing quality among a complex inland landscape. We then applied this metric to evaluate (1) angler preferences for caught and released fish compared to harvested fish, (2) the nonlinear size-numbers trade-off with uncertainty in both traits, and (3) the spatial-scale of the equilibria across 62 lakes and four independent management regions in British Columbia's (BC) rainbow trout Oncorhynchus mykiss fishery. We found anglers had low preference for caught and released fish (~10% of the value compared to harvested fish), which modified anglers' perception of fishing quality. Hence, fishing quality and angler effort was not influenced simply by total fish caught, but largely by harvested fish catch rates. Fishing quality varied from BC's northern regions (larger fish and more abundant) compared to southern regions (smaller fish and less abundant) directly associated with a 2.5 times increase in annual fishing effort in southern regions, suggesting that latent fishing pressure can structure the size-numbers trade-off in rainbow trout populations. The

  13. Ternary liquid-liquid equilibria of dimethyl carbonate + 2-propanol + water system at 303.15 and 313.15 K

    NASA Astrophysics Data System (ADS)

    Ginting, Rizqy Romadhona; Mustain, Asalil; Tetrisyanda, Rizki; Gunardi, Ignatius; Wibawa, Gede

    2015-12-01

    In this work, liquid-liquid equilibria data of dimethyl carbonate (DMC) + 2-propanol + water system were accurately determined at 303.15 and 313.15 K using stirred and jacketed equilibrium cell under atmospheric pressure. The reliabilities of the experimental data were confirmed using Bachman-Brown correlation giving r-squared value of 0.9993 and 0.9983 at 303.15 and 313.15 K, respectively. Experimental data obtained in this work exhibit Treybal's Type I ternary phase behavior. The selectivity and distribution coefficient of DMC increases with addition of DMC concentration in the organic phase. On the other hand, the effect of temperature to phase boundary was found to be not significant. The data were correlated well using the Non-Random Two Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) activity coefficient models with root-mean-square deviation of 1.5% and 1.3%, respectively.

  14. On the use of the dual-process Langmuir model for correlating unary equilibria and predicting mixed-gas adsorption equilibria.

    PubMed

    Ritter, James A; Bhadra, Shubhra J; Ebner, Armin D

    2011-04-19

    A new model has been developed for predicting mixed-gas adsorption equilibria from multicomponent gas mixtures based on the dual-process Langmuir (DPL) formulation. It predicts ideal, nonideal, and azeotropic adsorbed solution behavior from a knowledge of only single-component adsorption isotherms and the assertion that each binary pair in the gas mixture correlates in either a perfect positive (PP) or perfect negative (PN) fashion on each of the two Langmuir sites. The strictly PP and strictly PN formulations thus provide a simple means for determining distinct and absolute bounds of the behavior of each binary pair, and the PP or PN behavior can be confirmed by comparing predictions to binary experimental adsorption equilibria or from intuitive knowledge of binary pairwise adsorbate-adsorbent interactions. The extension to ternary and higher-order systems is straightforward on the basis of the pairwise additivity of the binary adsorbent-adsorbate interactions and two rules that logically restrict the combinations of PP and PN behaviors between binary pairs in a multicomponent system. Many ideal and nonideal binary systems and two ternary systems were tested against the DPL model. Each binary adsorbate-adsorbent pair exhibited either PP or PN behavior but nothing in between. This binary information was used successfully to predict ternary adsorption equilibria based on binary pairwise additivity. Overall, predictions from the DPL model were comparable to or significantly better than those from other models in the literature, revealing that its correlative and predictive powers are universally applicable. Because it is loading-explicit, simple to use, and also accurate, the DPL model may be one of the best equilibrium models to use in gas-phase adsorption process simulation.

  15. Finding Bounded Rational Equilibria. Part 2; Alternative Lagrangians and Uncountable Move Spaces

    NASA Technical Reports Server (NTRS)

    Wolpert, David H.

    2004-01-01

    A long-running difficulty with conventional game theory has been how to modify it to accommodate the bounded rationality characterizing all real-world players. A recurring issue in statistical physics is how best to approximate joint probability distributions with decoupled (and therefore far more tractable) distributions. It has recently been shown that the same information theoretic mathematical structure, known as Probability Collectives (PC) underlies both issues. This relationship between statistical physics and game theory allows techniques and insights &om the one field to be applied to the other. In particular, PC provides a formal model-independent definition of the degree of rationality of a player and of bounded rationality equilibria. This pair of papers extends previous work on PC by introducing new computational approaches to effectively find bounded rationality equilibria of common-interest (team) games.

  16. Effect of surface binding on heterogeneous DNA melting equilibria: a Monte Carlo simulation study.

    PubMed

    Allen, John H; Schoch, Emily T; Stubbs, John M

    2011-02-24

    Deoxyribonucleic acid (DNA) microarrays are constructed with a surface-immobilized single-stranded probe sequence that hydrogen bonds with its complementary target strand from solution and is subsequently detected, making their hybridization equilibrium of central importance. Unexpectedly, the effect of surface immobilization is that if the sequences of probe and target are exchanged, the hybridization equilibrium shifts. Here, configurational-bias Monte Carlo simulations using a coarse-grained model for DNA were carried out for an undecamer double helix both in solution and bound to a surface to determine dissociation equilibria. Four possible surface binding orientations were independently investigated. Analysis shows that the effect of surface binding is to destabilize hydrogen-bonding interactions of bases proximal to the binding site and enhance those of distal bases due to the double helix lying flat on the surface. Results have implications for predicting surface-bound DNA hybridization equilibria.

  17. Phase equilibria in water-(1-, 2-, iso-)butanol-18-crown-6 systems

    NASA Astrophysics Data System (ADS)

    Kovalenko, N. A.; Golovina, N. B.; Bogachev, A. G.; Uspenskaya, I. A.

    2011-09-01

    We present the results from measuring the solubility of 18-crown-6 in isobutanol in the temperature interval of 280-308 K and information about liquid-liquid equilibria in water-(1-, 2-, iso-)butanol-18-crown-6 systems at 298 K. The parameter values of the extended UNIQUAC model were determined on the basis of information about the thermodynamic properties and phase equilibria in the binary systems. It is shown that we must use parameters of ternary interaction in addition to binary parameters to adequately describe the miscibility gap on the basis of the results of turbidimetric titration in ternary water-(1-,2-, iso)butanol-18-crown-6 systems.

  18. Rapidly convergent algorithms for 3-D tandem and stellarator equilibria in the paraxial approximation

    SciTech Connect

    McNamara, B.

    1984-04-01

    Tandem and stellarator equilibria at high ..beta.. have proved hard to compute and the relaxation methods of Bauer et al., Chodura and Schluter, Hirshman, Strauss, and Pearlstein et al. have been slow to converge. This paper reports an extension of the low-..beta.. analytic method of Pearlstein, Kaiser, and Newcomb to arbitrary ..beta.. for tandem mirrors which converges in 10 to 20 iterations. Extensions of the method to stellarator equilibria are proposed and are very close to the analytic method of Johnson and Greene - the stellarator expansion. Most of the results of all these calculations can be adequately described by low-..beta.. approximations since the MHD stability limits occur at low ..beta... The tandem mirror, having weak curvature and a long central cell, allows finite Larmor radius effects to eliminate most ballooning modes and offers the possibility of really high average ..beta... This is the interest in developing such three-dimensional numerical algorithms.

  19. Ionic equilibria in neutral amphiprotic solvents of low dielectric constant: Buffer solutions.

    PubMed

    Bosch, E; Rosés, M

    1989-06-01

    The ionic equilibria in neutral amphiprotic solvents (isopropyl and tert-butyl alcohols) have been established, and equations to calculate pH values in solutions of acids, bases, salts or their mixtures, developed. The effect, on the dissociation equilibria, of the presence of small quantities of water or other solvents in the bulk solvent used has been taken into account in the proposed equations. On the basis of these equations some buffer solutions have been studied and recommended for electrode standardization. The results, tested by experimental work, show the importance of the incompleteness of dissociation of salts in these solvents, which decreases the pH of acid buffers and increases the buffer capacity.

  20. Analysis of Biochemical Equilibria Relevant to the Immune Response: Finding the Dissociation Constants.

    PubMed

    Cummings, L J; Perez-Castillejos, R; Mack, E T

    2012-02-01

    This paper analyzes the biochemical equilibria between bivalent receptors, homo-bifunctional ligands, monovalent inhibitors, and their complexes. Such reaction schemes arise in the immune response, where immunoglobulins (bivalent receptors) bind to pathogens or allergens. The equilibria may be described by an infinite system of algebraic equations, which accounts for complexes of arbitrary size n (n being the number of receptors present in the complex). The system can be reduced to just 3 algebraic equations for the concentrations of free (unbound) receptor, free ligand and free inhibitor. Concentrations of all other complexes can be written explicitly in terms of these variables. We analyze how concentrations of key (experimentally-measurable) quantities vary with system parameters. Such measured quantities can furnish important information about dissociation constants in the system, which are difficult to obtain by other means. We provide analytical expressions and suggest specific experiments that could be used to determine the dissociation constants.

  1. The SX Solver: A New Computer Program for Analyzing Solvent-Extraction Equilibria.

    SciTech Connect

    Lumetta, Gregg J; McNamara, Bruce K; Rapko, Brian M

    1999-01-08

    A new computer program, the SX Solver, has been developed to analyze solvent-extraction equilibria. The program operates out of Microsoft Excel{reg_sign} and uses the built-in ''Solver'' function to minimize the sum of the square of the residuals between measured and calculated distribution coefficients. The extraction of nitric acid by tributyl phosphate has been modeled to illustrate the program's use.

  2. The SX Solver: A New Computer Program for Analyzing Solvent-Extraction Equilibria

    SciTech Connect

    McNamara, B.K.; Rapko, B.M.; Lumetta, G.J.

    1999-02-09

    A new computer program, the SX Solver, has been developed to analyze solvent-extraction equilibria. The program operates out of Microsoft Excel{reg_sign} and uses the built-in ''Solver'' function to minimize the sum of the square of the residuals between measured and calculated distribution coefficients. The extraction of nitric acid by tributylphosphate has been modeled to illustrate the program's use.

  3. Swelling equilibria for cationic 2-hydroxyethyl methacrylate (HEMA)-based hydrogels

    SciTech Connect

    Baker, J.P.; Blanch, H.W.; Prausnitz, J.M.

    1993-08-01

    Cationic HEMA-based hydrogels were synthesized by copolymerizing HEMA with [(methacrylamido)propyl]trimethylammonium chloride (MAPTAC). Swelling equilibria were measured in pure water an in aqueous sodium chloride solutions. Hydrogel swelling is an increasing function of the MAPTAC content. A Flory-type swelling model using a concentration-dependent Flory {Chi} parameter semi-qualitatively describes poly(HEMA co-MAPTAC) hydrogel swelling in aqueous sodium chloride.

  4. Chemical equilibria of rare earth oxides in glow-discharge mass spectrometry

    SciTech Connect

    Mei, Y.

    1992-01-01

    This research centers around method development and fundamental exploration of the rare earth elements (REE) in glow discharge mass spectrometry (GDMS). The capability of GDMS to analyze directly solids materials eliminates the sample dissolution and preconcentration steps required by many other methods. The simplicity of sample preparation and instrumental operation makes GDMS a promising analytical technique for the field of earth science. Initial studies were dedicated to improving the detection sensitivity of GDMS in analyzing the REE. This was accomplished by eliminating water contamination, a factor that was found to prevent the conversion of the rare earth oxidized to their atomic form in the glow discharge plasma. Methods experimented for water elimination included the uses of both a cryogenic cooling device and getter reagents. When used to determine the REE concentrations in a standard rock sample, the chemical elimination approach yielded comparable results to that obtained by other analytical methods. Further studies focused on probing the chemical reactions involving the REE and other plasma constituents in the glow discharge. It is proposed that the availability of the atomic REE in the glow discharge is strongly influenced by the oxidant and reductant contents in the plasma. Species that contain oxygen tend to shift the redox equilibria of REE toward the formation of their oxides, whereas species that compete for oxygen help reduce the oxidant content in the plasma, and shift the REE redox equilibria toward the formation of the REE atoms. Factors that govern the reaction processes of the REE equilibria were investigated by means of plasma reagent introduction and time-resolved discharge operation. Results indicate that while redox equilibria between the elemental REE and their monoxides exist on the cathode surface and in the gas phase, interactions occurring in the gas phase are probably the main paths for this equilibration in the glow discharge.

  5. Medium-{beta} free-boundary equilibria of a quasi-isodynamic stellarator

    SciTech Connect

    Mikhailov, M. I.; Drevlak, M.; Nuehrenberg, J.; Shafranov, V. D.

    2012-06-15

    Free-boundary MHD equilibria with magnetic surfaces in the vacuum region surrounding the plasma [E. Strumberger, Nucl. Fusion 37, 19 (1997); M. Drevlak, D. Monticello, and A. Reiman, Nucl. Fusion 45, 731 (2005)] are obtained for a quasi-isodynamic stellarator [A. A. Subbotin, M. I. Mikhailov, V. D. Shafranov et al., Nucl. Fusion 46, 921 (2006); M. I. Mikhailov, J. Nuhrenberg, and V. D. Shafranov, Plasma Phys. Rep. 35, 529 (2009)].

  6. Three-dimensional tokamak equilibria in the presence of resonant field errors

    SciTech Connect

    Reiman, A.; Monticello, D.

    1992-01-01

    Numerical solutions are described for three-dimensional MHD equilibria in the presence of resonant magnetic field perturbations. The effects of a realistic spectrum of resonant field errors are calculated for a range of current profiles. It is found that field errors of the magnitude existing in present day devices, and contemplated for future devices, can produce a set of magnetic islands occupying a significant fraction of the plasma cross-section.

  7. The global stability of coexisting equilibria for three models of mutualism.

    PubMed

    Georgescu, Paul; Zhang, Hong; Maxin, Daniel

    2016-02-01

    We analyze the dynamics of three models of mutualism, establishing the global stability of coexisting equilibria by means of Lyapunov's second method. This further establishes the usefulness of certain Lyapunov functionals of an abstract nature introduced in an earlier paper. As a consequence, it is seen that the use of higher order self-limiting terms cures the shortcomings of Lotka-Volterra mutualisms, preventing unbounded growth and promoting global stability. PMID:26776263

  8. Study of improved methods for predicting chemical equilibria

    SciTech Connect

    Lenz, T.G. . Dept. of Chemical Engineering); Vaughan, J.D. . Dept. of Chemistry)

    1990-01-01

    The objective of the research during the current and preceding periods has been to calculate thermodynamic properties ({Delta}H{sup o}, {Delta}S{sup o}, and {Delta}G{sup o}) of typical organic reactions in solution with sufficient accuracy to provide a viable alternative to expensive, time-consuming laboratory experimentation. The research has proceeded along five pathways. (1) Calculation of the thermodynamic properties {Delta}H{sub f}{sup o}, C{sub p}{sup o}, (H{sub o} {minus} H{sub o}{sup o})/T, and S{sup o} for reactants and products in the gas phase. Transformation of gas phase thermodynamic properties of reactants and products into condensed phase properties by use of observed vapor pressure data. (3) Experimental determination of X-ray crystal structures, vapor and sublimation pressures, and calorimetric standard enthalpies of formation of large, relatively complicated reactants and products, such as Diels-Alder adducts of substituted anthracenes and substituted maleic anhydrides. (4) Experimental determination of equilibrium constants of Diels-Alder reactions of complicated, strained dienes and dienophiles over a range of temperatures in liquid solution. (5) Molecular dynamics study of pure liquids and liquid mixtures the to eventually permit a new activity coefficient models being developed.

  9. Study of improved methods for predicting chemical equilibria

    NASA Astrophysics Data System (ADS)

    Lenz, Terry G.; Vaughan, John D.

    The research involves developing general computational methods for predicting the thermodynamic properties of condensed state chemically reactive systems. The overall effort has encompassed both computer studies, and parallel laboratory experimental work to support the evolving computational models. To date, the soundness of molecular mechanics/force-field techniques were demonstrated for accurate prediction of the thermodynamic properties of chemically reactive systems. Extensive work was done with three molecular mechanics models, Boyd's MOLBD3, Allinger's MMP2 and the Warshel/Lifson/Karplus QCFF/PI program. Not one of these programs at present has general full thermodynamic output capability. Modification of the QCFF/PI is well on its way to full thermodynamic capability. Supporting laboratory studies have involved careful bomb calorimetry for H(sub f) information, X-ray structure determination for accurate molecular geometry data, and kinetics/equilibrium determinations for various prototypical Diels-Alder reactions. Vapor pressure studies for candidate Diels-Alder compounds are also underway. The bomb calorimetric and greater initial effort on vapor pressure studies have replaced the original solvent effect and hindered rotation NMR studies planned, on the basis of most critical data needs for correct computational model development.

  10. Study of improved methods for predicting chemical equilibria

    SciTech Connect

    Lenz, T.G. . Dept. of Chemical Engineering); Vaughan, J.D. . Dept. of Chemistry)

    1991-01-01

    The objective of the research during the current and preceding periods has been to calculate thermodynamic properties ({triangle}H{degrees}, {triangle}S{degrees}, and {triangle}G{degrees}) of typical organic reactions in the gas and solution phases with sufficient accuracy to provide a viable alternative to expensive, time-consuming laboratory experimentation. The research has proceeded along five pathways. (1) Calculation of the thermodynamic properties {triangle}H{sub f},{degrees}, C{sub p}{degrees},(H{degrees} {minus} H{sub o}{degrees})/T, and S{degrees} for reactants and products in the gas phase. (2) Transformation of gas phase thermodynamic properties of reactants and products into condensed phase properties by use of observed vapor pressure data. (3) Experimental determination of X-ray crystal structures, vapor and sublimation pressures, and calorimetric standard enthalpies of formation of large, relatively complicated reactants and products, such as Diels-Alder adducts of substituted anthracenes and substituted maleic anhydrides. (4) Experimental determination of equilibrium constants of Diels-Alder reactions of complicated strained dienes and dienophiles over a range of temperatures in liquid solution. (5) Molecular dynamics study of pure liquids and liquid mixtures to eventually permit new activity coefficient models being developed. 4 tabs., 22 refs.

  11. Petrogenesis of Mt. Baker Basalts and Andesites: Constraints From Mineral Chemistry and Phase Equilibria

    NASA Astrophysics Data System (ADS)

    Mullen, E.; McCallum, I. S.

    2009-12-01

    Basalts in continental arcs are volumetrically subordinate to andesites and this is the case for Mt. Baker in the northern Cascade magmatic arc. However, basalts provide indirect evidence on mantle compositions and processes that produce magmas parental to the abundant andesites and dacites of the stratocones. Basalts at Mt. Baker erupted from monogenetic vents peripheral to the andesitic stratocone. Flows are variable in composition; some samples would more appropriately be classified as basaltic andesites. The “basalts” have relatively low Mg/(Mg+Fe) indicating that they have evolved from their original compositions. Samples studied are Park Butte, Tarn Plateau, Lk. Shannon, Sulphur Cr. basalts, and Cathedral Crag, Hogback, and Rankin Ridge basaltic andesites. Mt. Baker lavas belong to the calc-alkaline basalt suite (CAB) defined by Bacon et al. (1997) and preserve arc geochemical features. High alumina olivine tholeiite (HAOT) are absent. Equilibrium mineral pairs and whole rock compositions were used to calculate pre-eruptive temperatures, water contents, and redox states of the “basalts.” All samples have zoned olivine phenocrysts with Fo68 to Fo87 cores and chromite inclusions. Cpx and zoned plagioclase occur in all flows, but opx occurs only in Cathedral Crag, Rankin Ridge, and Tarn Plateau. Ti-magnetite and ilmenite coexist in all flows except for Sulphur Cr., Lk. Shannon and Hogback, which contain a single Fe-Ti oxide. Liquidus temperatures range from 1080 to 1232°C and are negatively correlated with water contents. Water contents estimated using liquidus depression due to H2O (0.8 to 5.4 wt.%) agree well with plag core-whole rock equilibria estimates (1.2 to 3.9 wt.%). Park Butte, Sulphur Cr. and Lk. Shannon had <1.5 wt.% H2O, and Cathedral Crag is most hydrous. Redox states from ol-chr pairs (QFM +0.1 to +2.8) and Fe-Ti oxide pairs (QFM -0.6 to +1.8) indicate that Park Butte and Sulphur Cr. are most oxidized and Cathedral Crag most reduced

  12. Theory of spatially non-symmetric kinetic equilibria for collisionless plasmas

    SciTech Connect

    Cremaschini, Claudio; Tessarotto, Massimo

    2013-01-15

    The problem posed by the possible existence/non-existence of spatially non-symmetric kinetic equilibria has remained unsolved in plasma theory. For collisionless magnetized plasmas, this involves the construction of stationary solutions of the Vlasov-Maxwell equations. In this paper, the issue is addressed for non-relativistic plasmas both in astrophysical and laboratory contexts. The treatment is based on a Lagrangian variational description of single-particle dynamics. Starting point is a non-perturbative formulation of gyrokinetic theory, which allows one to construct 'a posteriori' with prescribed order of accuracy an asymptotic representation for the magnetic moment. In terms of the relevant particle adiabatic invariants generalized bi-Maxwellian equilibria are proved to exist. These are shown to recover, under suitable assumptions, a Chapman-Enskog form which permits an analytical treatment of the corresponding fluid moments. In particular, the constrained posed by the Poisson and the Ampere equations are analyzed, both for quasi-neutral and non-neutral plasmas. The conditions of existence of the corresponding non-symmetric kinetic equilibria are investigated. As a notable feature, both astrophysical and laboratory plasmas are shown to exhibit, under suitable conditions, a kinetic dynamo, whereby the equilibrium magnetic field can be self-generated by the equilibrium plasma currents.

  13. Analysis of the statistical thermodynamic model for nonlinear binary protein adsorption equilibria.

    PubMed

    Zhou, Xiao-Peng; Su, Xue-Li; Sun, Yan

    2007-01-01

    The statistical thermodynamic (ST) model was used to study nonlinear binary protein adsorption equilibria on an anion exchanger. Single-component and binary protein adsorption isotherms of bovine hemoglobin (Hb) and bovine serum albumin (BSA) on DEAE Spherodex M were determined by batch adsorption experiments in 10 mM Tris-HCl buffer containing a specific NaCl concentration (0.05, 0.10, and 0.15 M) at pH 7.40. The ST model was found to depict the effect of ionic strength on the single-component equilibria well, with model parameters depending on ionic strength. Moreover, the ST model gave acceptable fitting to the binary adsorption data with the fitted single-component model parameters, leading to the estimation of the binary ST model parameter. The effects of ionic strength on the model parameters are reasonably interpreted by the electrostatic and thermodynamic theories. The effective charge of protein in adsorption phase can be separately calculated from the two categories of the model parameters, and the values obtained from the two methods are consistent. The results demonstrate the utility of the ST model for describing nonlinear binary protein adsorption equilibria.

  14. Phase and chemical equilibria in multicomponent fluid systems with a chemical reaction

    NASA Astrophysics Data System (ADS)

    Toikka, A. M.; Samarov, A. A.; Toikka, M. A.

    2015-04-01

    Studies of the phase and chemical equilibria in the systems with chemical reaction cover a wide range of problems related to both experimental determination of physicochemical characteristics of these systems and various aspects of thermodynamic analysis of the phase and chemical processes occurring there. The main goal of this review consists in systematization and analysis of available experimental data concerning the vapour-liquid and liquid-liquid equilibria in multicomponent systems where chemical reactions occur. The studies considered here have been mainly published in recent years, and they include rather detailed data on physicochemical properties, phase transitions and chemical processes in fluid systems, i.e., the data which are essential for thermodynamic analysis. Available approaches to the thermodynamic analysis of heterogeneous systems with chemical reactions are also discussed. Particular attention is paid to the studies of the simultaneous phase and chemical equilibria. We hope that this review could be useful both for fundamental studies of heterogeneous reactive systems and for solving applied problems on the design of combined reactive and mass-transfer processes. The bibliography includes 79 references.

  15. Ballooning mode stability for self-consistent pressure and current profiles at the H-mode edge

    SciTech Connect

    Miller, R.L.; Lin-Liu, Y.R.; Osborne, T.H.; Taylor, T.S.

    1997-11-01

    The edge pressure gradient (H-mode pedestal) for computed equilibria in which the current density profile is consistent with the bootstrap current may not be limited by the first regime ballooning limit. The transition to second stability is easier for: higher elongation, intermediate triangularity, larger ratio, pedestal at larger radius, narrower pedestal width, higher q{sub 95}, and lower collisionality.

  16. Chemical bonding in the outer core: high-pressure electronic structures of oxygen and sulfur in metallic iron

    USGS Publications Warehouse

    Sherman, David M.

    1991-01-01

    The electronic structures of oxygen and sulfur impurities in metallic iron are investigated to determine if pressure, temperature, and composition-induced changes in bonding might affect phase equilibria along the Fe-FeS and Fe-FeO binaries. -from Authors

  17. Phase equilibria in systems of formates with isobutyl alcohol

    SciTech Connect

    Seselkin, I.V.; Garber, Y.N.; Mironenko, V.F.

    1985-09-01

    The borate method, based on esterification with boric acid, was proposed for isolation of isobutyl alchohol. The method inv olves formation and hydrolysis of alkyl borate esters; in particular, formation and hydrolysis of triisobutyl borate. Esterification of isobutyl alcohol with boric acid is a reversible equilibrium reaction, and therefore in order to obtain high yields the water formed in the reaction must be removed. The presence of other organic compounds, which do not react with boric acid, in the mixture does not affect esterification of the alcohol. The reaction proceeds at 95-100/sup 0/ under atmospheric pressure. It was found that up to 97% of the isobutyl alcohol combines with boric acid. The resultant triisobutyl borate is isolated by ordinary distillation and then hydrolyzed to form boric acid and isobutyl alcohol.

  18. Plagioclase-melt equilibria. [crystallization from magmatic liquid

    NASA Technical Reports Server (NTRS)

    Drake, M. J.

    1976-01-01

    Results of experiments investigating the crystallization of plagioclase from natural and synthetic melts are presented and are analyzed in terms of empirical and semiquantitative mixing models for the melt. Elemental partition constants were determined from the results and from other published data. Activities of the melt components were modeled by assuming that the melt consists of two independent quasi-lattices of network-forming and network-modifying components, each of which is an ideal solution of its respective component. The semiquantitative analysis supports the suggestion that Na(+) is strongly associated with tetrahedrally-coordinated Al in the melt. It is shown that it is possible to predict the composition of plagioclase crystallizing under equilibrium conditions from a dry melt of known composition and known temperature at low total pressure.

  19. Asymmetric fluid criticality. I. Scaling with pressure mixing.

    PubMed

    Kim, Young C; Fisher, Michael E; Orkoulas, G

    2003-06-01

    The thermodynamic behavior of a fluid near a vapor-liquid and, hence, asymmetric critical point is discussed within a general "complete" scaling theory incorporating pressure mixing in the nonlinear scaling fields as well as corrections to scaling. This theory allows for a Yang-Yang anomaly in which mu(")(sigma)(T), the second temperature derivative of the chemical potential along the phase boundary, diverges like the specific heat when T-->T(c); it also generates a leading singular term, /t/(2beta), in the coexistence curve diameter, where t[triple bond](T-T(c))/T(c). The behavior of various special loci, such as the critical isochore, the critical isotherm, the k-inflection loci, on which chi((k))[triple bond]chi(rho,T)/rho(k) (with chi=rho(2)k(B)TK(T)) and C((k))(V)[triple bond]C(V)(rho,T)/rho(k) are maximal at fixed T, is carefully elucidated. These results are useful for analyzing simulations and experiments, since particular, nonuniversal values of k specify loci that approach the critical density most rapidly and reflect the pressure-mixing coefficient. Concrete illustrations are presented for the hard-core square-well fluid and for the restricted primitive model electrolyte. For comparison, a discussion of the classical (or Landau) theory is presented briefly and various interesting loci are determined explicitly and illustrated quantitatively for a van der Waals fluid.

  20. Sound-driven fluid dynamics in pressurized carbon dioxide.

    PubMed

    van Iersel, Maikel M; Mettin, Robert; Benes, Nieck E; Schwarzer, Dirk; Keurentjes, Jos T F

    2010-07-28

    Using high-speed visualization we demonstrate that ultrasound irradiation of pressurized carbon dioxide (CO(2)) induces phenomena that do not occur in ordinary liquids at ambient conditions. For a near-critical mixture of CO(2) and argon, sonication leads to extremely fast local phase separation, in which the system enters and leaves the two-phase region with the frequency of the imposed sound field. This phase transition can propagate with the speed of sound, but can also be located at fixed positions in the case of a standing sound wave. Sonication of a vapor-liquid interface creates a fine dispersion of liquid and vapor, irrespective whether the ultrasound horn is placed in the liquid or the vapor phase. In the absence of an interface, sonication of the liquid leads to ejection of a macroscopic vapor phase from the ultrasound horn with a velocity of several meters per second in the direction of wave propagation. The findings reported here potentially provide a tunable and noninvasive means for enhancing mass and heat transfer in high-pressure fluids. PMID:20687647

  1. Priming Silicic Giant Magma Bodies: Finding Evidence for Internal Forcing Versus External Triggering of Supereruptions by Phase Equilibria Modeling.

    NASA Astrophysics Data System (ADS)

    Tramontano, S.; Gualda, G. A. R.; Ghiorso, M. S.; Kennedy, B.

    2015-12-01

    It is important to understand what triggers silicic eruptions because of the implications for modern-day systems. The goal of this project is to use phase equilibria modeling (i.e. rhyolite-MELTS) to determine to what extent magmas within the crust are induced to erupt due to external triggers (e.g. earthquakes; new magma injection; neighboring eruptions) and to what extent they naturally evolve to a point where eruption is inevitable (e.g. by fluid exsolution and decrease in magma strength and density). Whole-rock compositions from four rhyolite tuffs across the globe associated with large or supereruptions (Mamaku Tuff, New Zealand; Peach Spring Tuff, SW USA; early and late-erupted Bishop Tuff, California; and Toba Tuff, Indonesia) are studied using rhyolite-MELTS modeling. Key physical properties of magma are strongly affected by the initial volatile content due to fluid exsolution. By running simulations with varying water contents, we can track the evolution of fluid exsolution during crystallization. Isobaric (constrained temperature change at constant pressure) and isochoric (constrained temperature change at constant volume) models were run for the four compositions. In constrained-pressure scenarios, fluid is free to exsolve as crystallization proceeds, and the total system volume can increase or decrease accordingly; this would require deformation of the surrounding crust to accommodate the magma volume change. In constrained-volume scenarios, bubble exsolution is limited to the volume change due to crystallization; in this case, pressure can decrease or increase (if bubbles are absent or present). For fixed-pressure scenarios, fluid exsolution is more extensive and leads to internal triggering, at least for fluid-saturated conditions; external triggering is more likely in fluid-undersaturated conditions. For fixed-volume scenarios, none of the systems cross a fragmentation threshold for the crystal contents typically observed in natural pumice. If

  2. Blood pressure

    MedlinePlus Videos and Cool Tools

    ... called diastole. Normal blood pressure is considered to be a systolic blood pressure of 115 millimeters of ... pressure reading of 140 over 90, he would be evaluated for having high blood pressure. If left ...

  3. THERMAL EQUILIBRIA OF MAGNETICALLY SUPPORTED BLACK HOLE ACCRETION DISKS

    SciTech Connect

    Oda, H.; Machida, M.; Nakamura, K. E.; Matsumoto, R.

    2009-05-20

    We present new thermal equilibrium solutions for optically thin and optically thick disks incorporating magnetic fields. The purpose of this paper is to explain the bright hard state and the bright/slow transition observed in the rising phases of outbursts in black hole candidates. On the basis of the results of three-dimensional magnetohydrodynamic simulations, we assume that magnetic fields inside the disk are turbulent and dominated by the azimuthal component and that the azimuthally averaged Maxwell stress is proportional to the total (gas, radiation, and magnetic) pressure. We prescribe the magnetic flux advection rate to determine the azimuthal magnetic flux at a given radius. Local thermal equilibrium solutions are obtained by equating the heating, radiative cooling, and heat advection terms. We find magnetically supported ({beta} = (p {sub gas} + p {sub rad})/p {sub mag} < 1), thermally stable solutions for both optically thin disks and optically thick disks, in which the heating enhanced by the strong magnetic field balances the radiative cooling. The temperature in a low-{beta} disk (T {approx} 10{sup 7}-10{sup 11}K) is lower than that in an advection-dominated accretion flow (or radiatively inefficient accretion flow) but higher than that in a standard disk. We also study the radial dependence of the thermal equilibrium solutions. The optically thin, low-{beta} branch extends to M-dot{approx}>0.1 M-dot{sub Edd}, where M-dot is the mass accretion rate and M-dot{sub Edd} is the Eddington mass accretion rate, in which the temperature anticorrelates with the mass accretion rate. Thus, optically thin low-{beta} disks can explain the bright hard state. Optically thick, low-{beta} disks have the radial dependence of the effective temperature T {sub eff} {proportional_to} piv{sup -3/4}. Such disks will be observed as staying in a high/soft state. Furthermore, limit cycle oscillations between an optically thick low-{beta} disk and a slim disk will occur because

  4. CRYOCHEM, Thermodynamic Model for Cryogenic Chemical Systems: Solid-Vapor and Solid-Liquid-Vapor Phase Equilibria Toward Applications on Titan and Pluto

    NASA Astrophysics Data System (ADS)

    Tan, S. P.; Kargel, J. S.; Adidharma, H.; Marion, G. M.

    2014-12-01

    Until in-situ measurements can be made regularly on extraterrestrial bodies, thermodynamic models are the only tools to investigate the properties and behavior of chemical systems on those bodies. The resulting findings are often critical in describing physicochemical processes in the atmosphere, surface, and subsurface in planetary geochemistry and climate studies. The extremely cold conditions on Triton, Pluto and other Kuiper Belt Objects, and Titan introduce huge non-ideality that prevents conventional models from performing adequately. At such conditions, atmospheres as a whole—not components individually—are subject to phase equilibria with their equilibrium solid phases or liquid phases or both. A molecular-based thermodynamic model for cryogenic chemical systems, referred to as CRYOCHEM, the development of which is still in progress, was shown to reproduce the vertical composition profile of Titan's atmospheric methane measured by the Huygens probe (Tan et al., Icarus 2013, 222, 53). Recently, the model was also used to describe Titan's global circulation where the calculated composition of liquid in Ligeia Mare is consistent with the bathymetry and microwave absorption analysis of T91 Cassini fly-by data (Tan et al., 2014, submitted). Its capability to deal with equilibria involving solid phases has also been demonstrated (Tan et al., Fluid Phase Equilib. 2013, 360, 320). With all those previous works done, our attention is now shifting to the lower temperatures in Titan's tropopause and on Pluto's surface, where much technical development remains for CRYOCHEM to assure adequate performance at low temperatures. In these conditions, solid-vapor equilibrium (SVE) is the dominant phase behavior that determines the composition of the atmosphere and the existing ices. Another potential application is for the subsurface phase equilibrium, which also involves liquid, thus three-phase equilibrium: solid-liquid-vapor (SLV). This presentation will discuss the

  5. Experimental Studies of Phase Equilibria of Meteorites and Planetary Bodies

    NASA Technical Reports Server (NTRS)

    Stolper, Edward M.

    2005-01-01

    The primary theme of this project was the application of experimental petrology and geochemistry to a variety of problems in meteoritics and planetary geology. The studies were designed to help develop constraints on the histories of primitive meteorites and their components, the environments in which they formed and evolved, and to understand quantitatively the processes involved in the evolution of igneous rocks on the earth and other planetary bodies. We undertook several projects relating to the origin of CAIs and chondrules. Systematics in the thermodynamic properties of CAI-like liquids were investigated and used to elucidate speciation of multi-valent cations and sulfide capacity of silicate melts and to constrain redox conditions and the vapor pressures of volatile species over molten chondrules. We experimentally determined vanadium speciation in meteoritic pyroxenes and in pyroxenes crystallized from CAI-like melts under very reducing conditions. We also found that bulk oxygen isotope compositions of chondrules in the moderately unequilibrated LL chondrites are related to the relative timing of plagioclase crystallization. We completed an experimental study on the vaporization of beta-SiC and SiO2 (glass or cristobalite) in reducing gases and established the conditions under which these presolar grains could have survived in the solar nebula. We expanded our technique for determining the thermodynamic properties of minerals and liquids to iron-bearing systems. We determined activity-composition relationships in Pt-Fe, Pt-Cr and Pt-Fe-Cr alloys. Results were used to determine the thermodynamic properties of chromite-picrochromite spinels including the free energy of formation of end-member FeCr2O4. We also established a new approach for evaluating Pt-Fe saturation experiments. We calculated the T-fO2 relationships in equilibrated ordinary chondrites and thereby constrained the conditions of metamorphism in their parent bodies.

  6. Catalytic hydrogenation process and apparatus with improved vapor liquid separation

    DOEpatents

    Chervenak, Michael C.; Comolli, Alfred G.

    1980-01-01

    A continuous hydrogenation process and apparatus wherein liquids are contacted with hydrogen in an ebullated catalyst reaction zone with the liquids and gas flowing vertically upwardly through that zone into a second zone substantially free of catalyst particles and wherein the liquid and gases are directed against an upwardly inclining surface through which vertical conduits are placed having inlet ends at different levels in the liquid and having outlet ends at different levels above the inclined surface, such that vapor-rich liquid is collected and discharged through conduits terminating at a higher level above the inclined surface than the vapor-poor liquid which is collected and discharged at a level lower than the inclined surface.

  7. Effect of dimensionality on vapor-liquid phase transition

    SciTech Connect

    Singh, Sudhir Kumar

    2014-04-24

    Dimensionality play significant role on ‘phase transitions’. Fluids in macroscopic confinement (bulk or 3-Dimensional, 3D) do not show significant changes in their phase transition properties with extent of confinement, since the number of molecules away from the surrounding surfaces is astronomically higher than the number of molecules in close proximity of the confining surfaces. In microscopic confinement (quasi 3D to quasi-2D), however, the number of molecules away from the close proximity of the surface is not as high as is the case with macroscopic (3D) confinement. Hence, under the same thermodynamic conditions ‘phase transition’ properties at microscopic confinement may not remain the same as the macroscopic or 3D values. Phase transitions at extremely small scale become very sensitive to the dimensions as well as the surface characteristics of the system. In this work our investigations reveal the effect of dimensionality on the phase transition from 3D to quasi-2D to 2D behavior. We have used grand canonical transition matrix Monte Carlo simulation to understand the vapor–liquid phase transitions from 3D to quasi-2D behavior. Such studies can be helpful in understanding and controlling the fluid film behaviour confined between solid surfaces of few molecular diameters, for example, in lubrication applications.

  8. Two-Step Vapor/Liquid/Solid Purification

    NASA Technical Reports Server (NTRS)

    Holland, L. R.

    1986-01-01

    Vertical distillation system combines in single operation advantages of multiple zone refining with those of distillation. Developed specifically to load Bridgman-Stockbarger (vertical-solidification) growth ampoules with ultrapure tellurium and cadmium, system, with suitable modifications, serves as material refiner. In first phase of purification process, ampoule heated to drive off absorbed volatiles. Second phase, evaporator heated to drive off volatiles in charge. Third phase, slowly descending heater causes distillation from evaporator to growing crystal in ampoule.

  9. Effects of density gradient caused by multi-pulsing CHI on two-fluid flowing equilibria of spherical torus plasmas

    NASA Astrophysics Data System (ADS)

    Kanki, T.; Nagata, M.

    2014-10-01

    Two-fluid dynamo relaxation is examined to understand sustainment mechanism of spherical torus (ST) plasmas by multi-pulsing CHI (M-CHI) in the HIST device. The steeper density gradient between the central open flux column (OFC) and closed flux regions by applying the second CHI pulse is observed to cause not only the E × B drift but also the ion diamagnetic drift, leading the two-fluid dynamo. The purpose of this study is to investigate the effects of the steep change in the density gradient on the ST equilibria by using the two-fluid equilibrium calculations. The toroidal magnetic field becomes from a diamagnetic to a paramagnetic profile in the closed flux region while it remains a diamagnetic profile in the OFC region. The toroidal ion flow velocity is increased from negative to positive values in the closed flux region. Here, the negative ion flow velocity is the opposite direction to the toroidal current. The poloidal ion flow velocity between the OFC and closed flux regions is increased, because the ion diamagnetic drift velocity is changed in the same direction as the E × B drift velocity through the steeper ion pressure gradient. As a result, the strong shear flow and the paramagnetic toroidal field are generated in the closed flux region. Here, the ion flow velocity is the same direction as the poloidal current. The radial electric field shear between the OFC and closed flux regions is enhanced due to the strong dependence on the magnetic force through the interaction of toroidal ion flow velocity and axial magnetic field. The two-fluid effect is significant there due to the ion diamagnetic effect.

  10. Chemical equilibria involved in the oxygen-releasing step of manganese ferrite water-splitting thermochemical cycle

    SciTech Connect

    Seralessandri, L.; Bellusci, M.; Alvani, C.; La Barbera, A.; Padella, F.; Varsano, F.

    2008-08-15

    Sodium ferrimanganite carbonatation reaction was investigated at different temperatures/carbon dioxide partial pressures to evaluate the feasibility of the thermochemical water-splitting cycle based on the MnFe{sub 2}O{sub 4}/Na{sub 2}CO{sub 3}/Na(Mn{sub 1/3}Fe{sub 2/3})O{sub 2} system. After thermal treatments in selected experimental conditions, the obtained powder samples were investigated by using the X-ray diffraction (XRD) technique and Rietveld analysis. Two different lamellar Na{sub 1-x}Mn{sub 1/3}Fe{sub 2/3}O{sub 2-{delta}} phases were observed together with the expected MnFe{sub 2}O{sub 4}/Na{sub 2}CO{sub 3} mixture. Different equilibrium regions among sodium-depleted lamellar phases, manganese ferrite and sodium carbonate were found as a function of the different reaction conditions. A hypothesis concerning the regeneration mechanism of the initial compounds is proposed. Chemical equilibrium between stoichiometric and sub-stoichiometric forms of sodium ferrimanganite and sodium carbonate formation/dissociation appears to be essential factors governing the oxygen-releasing step of the manganese ferrite thermochemical cycle. - Graphical abstract: Na(Mn{sub 1/3}Fe{sub 2/3})O{sub 2} disproportion reaction in the presence of CO{sub 2} was studied. Chemical equilibria among Na{sub 1-x}(Mn{sub 1/3}Fe{sub 2/3})O{sub 2}, MnFe{sub 2}O{sub 4} and Na{sub 2}CO{sub 3} compounds were evidenced and studied by means of Rietveld analysis performed on XRD patterns. Two different sodium-depleted lamellar structures were identified. The role of sodium carbonate formation/dissociation equilibrium in the oxygen-releasing step of the manganese ferrite thermochemical cycle has been highlighted.

  11. Phase equilibria in the condensed system n-docosane-cyclododecane- n-decane

    NASA Astrophysics Data System (ADS)

    Shamitov, A. A.; Garkushin, I. K.; Kolyado, A. V.

    2016-07-01

    Phase equilibria in the system n-docosane-cyclododecane-n-decane are studied by means of differential thermal analysis. It is found that the system is of the eutectic type. The temperature of eutectic melting is found to be-34.9°C, the n-docosane content is 3.5 wt %, the n-decane content is 86.5 wt %, and the cyclododecane content is 10.0 wt %. It is concluded that the results can be used to create new optimal heatstorage materials.

  12. The Existence and Stability Analysis of the Equilibria in Dengue Disease Infection Model

    NASA Astrophysics Data System (ADS)

    Anggriani, N.; Supriatna, A. K.; Soewono, E.

    2015-06-01

    In this paper we formulate an SIR (Susceptible - Infective - Recovered) model of Dengue fever transmission with constant recruitment. We found a threshold parameter K0, known as the Basic Reproduction Number (BRN). This model has two equilibria, disease-free equilibrium and endemic equilibrium. By constructing suitable Lyapunov function, we show that the disease- free equilibrium is globally asymptotic stable whenever BRN is less than one and when it is greater than one, the endemic equilibrium is globally asymptotic stable. Numerical result shows the dynamic of each compartment together with effect of multiple bio-agent intervention as a control to the dengue transmission.

  13. Effects of gravity reduction on phase equilibria. Part 1: Unary and binary isostructural solids

    NASA Technical Reports Server (NTRS)

    Larson, D. J., Jr.

    1975-01-01

    Analysis of the Skylab II M553 Experiment samples resulted in the hypothesis that the reduced gravity environment was altering the melting and solidification reactions. A theoretical study was conducted to define the conditions under which such alteration of phase relations is feasible, determine whether it is restricted to space processing, and, if so, ascertain which alloy systems or phase reactions are most likely to demonstrate such effects. Phase equilibria of unary and binary systems with a single solid phase (unary and isomorphous) were considered.

  14. Phase equilibria and crystal chemistry of rubidium niobates and rubidium tantalates

    NASA Technical Reports Server (NTRS)

    Minor, D. B.; Roth, R. S.; Parker, H. S.; Brower, W. S.

    1977-01-01

    The phase equilibria relations and crystal chemistry of portions of the Rb2O-Nb2O5 and Rb2O-Ta2O5 systems were investigated for structures potentially useful as ionic conductors. A hexagonal tungsten bronze-type (HTB) structure was found in both systems as well as three hexagonal phases with mixed HTB-pyrochlore type structures. Ion exchange experiments between various alkali ions are described for several phases. Unit cell dimensions and X-ray diffraction powder patterns are reported.

  15. Computation of zero. beta. three-dimensional equilibria with magnetic islands

    SciTech Connect

    Reiman, A.H.; Greenside, H.S.

    1989-01-01

    A Picard iteration scheme has been implemented for the computation of toroidal, fully three-dimensional, zero ..beta.. equilibria with islands and stochastic regions. Representation of the variables in appropriate coordinate systems has been found to be a key to making the scheme work well. In particular, different coordinate systems are used for solving magnetic differential equations and Ampere's law. The current profile is adjusted when islands and stochastic regions appear. An underrelaxation of the current profile modifications is generally needed for stable iteration of the algorithm. Some examples of equilibrium calculations are presented. 16 refs., 6 figs., 1 tab.

  16. Thermodynamic characteristics of the protolytic equilibria of tetramethylenediamine- N,N,N', N'-tetraacetic acid

    NASA Astrophysics Data System (ADS)

    Gridchin, S. N.; Nikol'skii, V. M.

    2014-04-01

    The stepwise dissociation constants of tetramethylenediamine- N,N,N', N'-tetraacetic acid (H4L) are determined by means of potentiometry at 298.15 K and ionic strength values of 0.1, 0.5, and 1.0 (KNO3). The heat effects of the dissociation of the betaine groups of the complexone are measured by direct calorimetry. The standard thermodynamic characteristics of the protolytic equilibria of H4L are calculated via combined use of the results from thermochemical and potentiometric studies performed under identical experimental conditions. Our results are compared with the corresponding data on relative compounds.

  17. Stabilization of the stochastically forced equilibria for nonlinear discrete-time systems with incomplete information

    SciTech Connect

    Ryashko, Lev

    2015-11-30

    A stabilization problem of the equilibrium of stochastically forced nonlinear discrete-time system with incomplete information is considered. Our approach uses a regulator which synthesizes the required stochastic sensitivity of the equilibrium. Mathematically, this problem is reduced to the solution of some quadratic matrix equations. A description of attainability sets and algorithms for regulators design is given. The general results are applied to the suppression of unwanted large-amplitude oscillations around the equilibria of the stochastically forced Verhulst model with noisy observations.

  18. Classification of nondegenerate equilibria and degenerate 1-dimensional orbits of the Kovalevskaya-Yehia integrable system

    SciTech Connect

    Logacheva, Nina S

    2012-01-31

    The paper is devoted to a topological analysis of the Kovalevskaya-Yehia integrable case in rigid body dynamics. It is proved that the integral has the Bott property on isoenergy surfaces of the system; the topology of the Liouville foliation in a neighbourhood of degenerate 1-dimensional orbits and equilibria (points of rank 0) is also described. In particular, marked loop molecules are constructed for degenerate 1-dimensional orbits, and a representation in the form of an almost direct product is found for nondegenerate singularities of rank 0. Bibliography: 17 titles.

  19. Ternary liquid-liquid equilibria measurement for epoxidized soybean oil + acetic acid + water.

    PubMed

    Cai, Shuang-Fei; Wang, Li-Sheng; Yan, Guo-Qing; Li, Yi; Feng, Yun-Xia; Linghu, Rong-Gang

    2012-01-01

    Liquid-liquid equilibria (LLE) data were measured for ternary system epoxidized soybean oil (ESO) + acetic acid + water at 313.15, 323.15 and 333.15 K, respectively. The consistency of the measured LLE data was tested, using Othmer-Tobias correlation and root-mean-square deviation (sigma) in mass fraction of water in the lower phase and average value of the absolute difference (AAD) between experimental mass fraction of epoxidized soybean oil in the upper phase and that calculated using Othmer-Tobias correlation.

  20. Classification of nondegenerate equilibria and degenerate 1-dimensional orbits of the Kovalevskaya-Yehia integrable system

    NASA Astrophysics Data System (ADS)

    Logacheva, Nina S.

    2012-01-01

    The paper is devoted to a topological analysis of the Kovalevskaya-Yehia integrable case in rigid body dynamics. It is proved that the integral has the Bott property on isoenergy surfaces of the system; the topology of the Liouville foliation in a neighbourhood of degenerate 1-dimensional orbits and equilibria (points of rank 0) is also described. In particular, marked loop molecules are constructed for degenerate 1-dimensional orbits, and a representation in the form of an almost direct product is found for nondegenerate singularities of rank 0. Bibliography: 17 titles.