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Sample records for accurate thermodynamic properties

  1. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water.

    PubMed

    Shvab, I; Sadus, Richard J

    2013-11-21

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g∕cm(3) for a wide range of temperatures (298-650 K) and pressures (0.1-700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC∕E and TIP4P∕2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC∕E and TIP4P∕2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K. PMID:24320337

  2. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

    NASA Astrophysics Data System (ADS)

    Shvab, I.; Sadus, Richard J.

    2013-11-01

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm3 for a wide range of temperatures (298-650 K) and pressures (0.1-700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  3. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

    SciTech Connect

    Shvab, I.; Sadus, Richard J.

    2013-11-21

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm{sup 3} for a wide range of temperatures (298–650 K) and pressures (0.1–700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  4. The general AMBER force field (GAFF) can accurately predict thermodynamic and transport properties of many ionic liquids.

    PubMed

    Sprenger, K G; Jaeger, Vance W; Pfaendtner, Jim

    2015-05-01

    We have applied molecular dynamics to calculate thermodynamic and transport properties of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical properties of solvents strongly depends upon the force field of choice, we tested the accuracy of the general AMBER force field, without refinement, for the case of ionic liquids. Electrostatic point charges were developed using ab initio calculations and a charge scaling factor of 0.8 to more accurately predict dynamic properties. The density, heat capacity, molar enthalpy of vaporization, self-diffusivity, and shear viscosity of the ionic liquids were computed and compared to experimentally available data, and good agreement across a wide range of cation and anion types was observed. Results show that, for a wide range of ionic liquids, the general AMBER force field, with no tuning of parameters, can reproduce a variety of thermodynamic and transport properties with similar accuracy to that of other published, often IL-specific, force fields. PMID:25853313

  5. Accurate values of some thermodynamic properties for carbon dioxide, ethane, propane, and some binary mixtures.

    PubMed

    Velasco, Inmaculada; Rivas, Clara; Martínez-López, José F; Blanco, Sofía T; Otín, Santos; Artal, Manuela

    2011-06-30

    Quasicontinuous PρT data of CO(2), ethane, propane, and the [CO(2) + ethane] mixture have been determined along subcritical, critical, and supercritical regions. These data have been used to develop the optimal experimental method and to determine the precision of the results obtained when using an Anton Paar DMA HPM vibrating-tube densimeter. A comparison with data from reference EoS and other authors confirm the quality of our experimental setup, its calibration, and testing. For pure compounds, the value of the mean relative deviation is MRD(ρ) = 0.05% for the liquid phase and for the extended critical and supercritical region. For binary mixtures the mean relative deviation is MRD(ρ) = 0.70% in the range up to 20 MPa and MRD(ρ) = 0.20% in the range up to 70 MPa. The number of experimental points measured and their just quality have enable us to determine some derivated properties with satisfactory precision; isothermal compressibilities, κ(T), have been calculated for CO(2) and ethane (MRD(κ(T)) = 1.5%), isobaric expasion coefficients, α(P), and internal pressures, π(i), for CO(2) (MRD(α(P)) = 5% and MRD(π(i)) = 7%) and ethane (MRD(α(P)) = 7.5% and MRD(π(i)) = 8%). An in-depth discussion is presented on the behavior of the properties obtained along subcritical, critical, and supercritical regions. In addition, PuT values have been determined for water and compressed ethane from 273.19 to 463.26 K up to pressures of 190.0 MPa, using a device based on a 5 MHz pulsed ultrasonic system (MRD(u) = 0.1%). With these data we have calibrated the apparatus and have verified the adequacy of the operation with normal liquids as well as with some compressed gases. From density and speed of sound data of ethane, isentropic compressibilities, κ(s), have been obtained, and from these and our values for κ(T) and α(P), isobaric heat capacities, C(p), have been calculated with MRD(C(p)) = 3%, wich is within that of the EoS. PMID:21639086

  6. A computationally efficient and accurate numerical representation of thermodynamic properties of steam and water for computations of non-equilibrium condensing steam flow in steam turbines

    NASA Astrophysics Data System (ADS)

    Hrubý, Jan

    2012-04-01

    Mathematical modeling of the non-equilibrium condensing transonic steam flow in the complex 3D geometry of a steam turbine is a demanding problem both concerning the physical concepts and the required computational power. Available accurate formulations of steam properties IAPWS-95 and IAPWS-IF97 require much computation time. For this reason, the modelers often accept the unrealistic ideal-gas behavior. Here we present a computation scheme based on a piecewise, thermodynamically consistent representation of the IAPWS-95 formulation. Density and internal energy are chosen as independent variables to avoid variable transformations and iterations. On the contrary to the previous Tabular Taylor Series Expansion Method, the pressure and temperature are continuous functions of the independent variables, which is a desirable property for the solution of the differential equations of the mass, energy, and momentum conservation for both phases.

  7. The thermodynamic cost of accurate sensory adaptation

    NASA Astrophysics Data System (ADS)

    Tu, Yuhai

    2015-03-01

    Living organisms need to obtain and process environment information accurately in order to make decisions critical for their survival. Much progress have been made in identifying key components responsible for various biological functions, however, major challenges remain to understand system-level behaviors from the molecular-level knowledge of biology and to unravel possible physical principles for the underlying biochemical circuits. In this talk, we will present some recent works in understanding the chemical sensory system of E. coli by combining theoretical approaches with quantitative experiments. We focus on addressing the questions on how cells process chemical information and adapt to varying environment, and what are the thermodynamic limits of key regulatory functions, such as adaptation.

  8. Computing Thermodynamic And Transport Properties

    NASA Technical Reports Server (NTRS)

    Mcbride, B.; Gordon, Sanford

    1993-01-01

    CET89 calculates compositions in chemical equilibrium and properties of mixtures of any chemical system for which thermodynamic data available. Provides following options: obtains chemical-equilibrium compositions and corresponding thermodynamic mixture properties for assigned thermodynamic states; calculates dilute-gas transport properties of complex chemical mixtures; obtains Chapman-Jouguet detonation properties for gaseous mixtures; calculates properties of incident and reflected shocks in terms of assigned velocities; and calculates theoretical performance of rocket for both equilibrium and frozen compositions during expansion. Rocket performance based on optional models of finite or infinite area combustor.

  9. Integrated 3-parameter diagram for determining thermodynamic properties of fluids

    NASA Astrophysics Data System (ADS)

    Zhao, Guochang; Deng, Xiaoxue; Zhu, Mingshan

    1987-04-01

    The importance of thermodynamic properties of fluids has motivated recent studies in developing methods of calculating thermodynamic properties. Among the various methods, the use of computational diagrams is a commonly used engineering method. Conventional diagrams do not take into consideration the internal relationships among the various thermodynamic properties. The internal relationships of various thermodynamic properties are considered. The Lee-Kessler three-parameter equations were used to construct an integrated three-parameter diagram for determining the thermodynamic properties of fluids; the curves were generated using an ai-M/6 microcomputer with an attached Sr 6602 plotter. The diagram is considered sufficiently accurate for engineering calculations.

  10. Predict amine solution properties accurately

    SciTech Connect

    Cheng, S.; Meisen, A.; Chakma, A.

    1996-02-01

    Improved process design begins with using accurate physical property data. Especially in the preliminary design stage, physical property data such as density viscosity, thermal conductivity and specific heat can affect the overall performance of absorbers, heat exchangers, reboilers and pump. These properties can also influence temperature profiles in heat transfer equipment and thus control or affect the rate of amine breakdown. Aqueous-amine solution physical property data are available in graphical form. However, it is not convenient to use with computer-based calculations. Developed equations allow improved correlations of derived physical property estimates with published data. Expressions are given which can be used to estimate physical properties of methyldiethanolamine (MDEA), monoethanolamine (MEA) and diglycolamine (DGA) solutions.

  11. Thermodynamic Properties of HCFC-124

    NASA Astrophysics Data System (ADS)

    Fukushima, Masato; Watanabe, Naohiro

    Thermodynamic properties of HCFC-124, such as saturated densities, vapor pressures and PVT properties, were measured and the critical parameters were determined through those experimental results. The correlations for vapor pressure, saturated liquid density and PVT properties deduced from those experimental results were compared with the measured data and also with the estimates of the other correlations published in literatures. The thermodynamic functions, such as enthalpy, entropy, heat capacity, etc., can reasonably be calculated from the correlation equations in this paper.

  12. Thermodynamic properties of cerium mononitride

    NASA Astrophysics Data System (ADS)

    Aristova, N. M.; Belov, G. V.

    2014-09-01

    Data on the thermodynamic properties of cerium mononitride CeN in the solid state are analyzed. Relations approximating the temperature dependence of the thermodynamic functions of CeN(cr.) in the temperature range of 298.15-2900 K are obtained. Using the relations of thermodynamics known for this temperature range, the thermodynamic functions of cerium mononitride (entropy, Gibbs energy, and enthalpy variation) are calculated. The resulting data is entered into the database of the IVTANTHERMO software package and is used to analyze the thermal stability of CeN(cr.), and to estimate its boiling point at atmospheric pressure.

  13. The Thermodynamic Properties of Cubanite

    NASA Technical Reports Server (NTRS)

    Berger, E. L.; Lauretta, D. S.; Keller, L. P.

    2012-01-01

    CuFe2S3 exists in two polymorphs, a low-temperature orthorhombic form (cubanite) and a high-temperature cubic form (isocubanite). Cubanite has been identified in the CI-chondrite and Stardust collections. However, the thermodynamic properties of cubanite have neither been measured nor estimated. Our derivation of a thermodynamic model for cubanite allows constraints to be placed on the formation conditions. This data, along with the temperature constraint afforded by the crystal structure, can be used to assess the environments in which cubanite formation is (or is not) thermodynamically favored.

  14. Thermodynamic properties of gadolinium disilicide

    SciTech Connect

    Lukashenko, G.M.; Polotskaya, R.I.

    1986-11-01

    The authors determine the Gibbs energy, enthalpy, formation heat, and other thermodynamic properties of gadolinium disilicide by measuring the electromotive force in the 830-960 K temperature range in electrolytes consisting of molten tin and various chlorides. The relationship of these properties to crystal structure is briefly discussed.

  15. Thermodynamic Properties of Supported Catalysts

    SciTech Connect

    Gorte, Raymond J.

    2014-03-26

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

  16. Thermodynamic properties of minerals

    USGS Publications Warehouse

    Robie, Richard A.

    1962-01-01

    In the ten years since the publication of the national Bureau of Standards comprehensive tables of thermochemical properties, by Rossini and other (1952), a very large body of modern calorimetric and equilibrium data has become available. Because of the complex interrelations among many thermochemical data and the necessity for internal consistency among these values, a complete revision of this standard reference is required. This is also true of the summaries of thermochemical data for the sulfides (Richardson and Jeffes 1952) and for the oxides (Coughlin 1954). The following tables present critically selected values for the heat and free energy of formation, the logarithm of the equilibrium constant of formation Log Kf, the entropy and the molar volume, at 298.15°K (25.0°C) and one atmosphere for minerals.

  17. The thermodynamic properties of benzothiazole and benzoxazole

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.

    1991-08-01

    This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key'' organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments. 68 refs., 6 figs., 15 tabs.

  18. The thermodynamic properties of benzothiazole and benzoxazole

    NASA Astrophysics Data System (ADS)

    Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.

    1991-08-01

    This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments.

  19. Thermodynamic Properties of Actinides and Actinide Compounds

    NASA Astrophysics Data System (ADS)

    Konings, Rudy J. M.; Morss, Lester R.; Fuger, Jean

    The necessity of obtaining accurate thermodynamic quantities for the actinide elements and their compounds was recognized at the outset of the Manhattan Project, when a dedicated team of scientists and engineers initiated the program to exploit nuclear energy for military purposes. Since the end of World War II, both fundamental and applied objectives have motivated a great deal of further study of actinide thermodynamics. This chapter brings together many research papers and critical reviews on this subject. It also seeks to assess, to systematize, and to predict important properties of the actinide elements, ions, and compounds, especially for species in which there is significant interest and for which there is an experimental basis for the prediction.

  20. Ab initio study of the hydroxide ion-water clusters: An accurate determination of the thermodynamic properties for the processes nH2O+OH-→HO-(H2O)n (n=1-4)

    NASA Astrophysics Data System (ADS)

    Pliego, Josefredo R.; Riveros, José M.

    2000-03-01

    Clusters of hydroxide ion, HO-(H2O)n=1-4, have been studied by high level ab initio calculations in order to better understand the first coordination shell of OH- ions. Geometry optimizations were performed at Hartree-Fock, density functional theory and second order Møller-Plesset perturbation theory levels using the 6-31+G(d,p) basis set. Single point energy calculations were carried out on the optimized geometries using the more extended 6-311+G(2df,2p) basis set and a higher level of electron correlation, namely fourth-order Møller-Plesset perturbation theory. For the n=1-3 clusters, only structures with the hydroxide ion hydrogen bonded to all waters molecules were considered. For the n=4 cluster, three minima were found; the most stable species has all four waters directly bound to the hydroxide ion, while the other two clusters have only three waters in the first coordination shell. In addition, the transition state connecting the cluster containing four waters in the first coordination shell to the species having three waters in the coordination shell was characterized. The barrier for this rearrangement is very low (1.82 kcal/mol), and we predict this process to occur on the picosecond time scale. The thermodynamic properties (enthalpy, entropy and Gibbs free energy) for the formation of the clusters have been calculated for all the species (including the fully deuterated clusters). Comparison of our calculations with experimental data reveals good agreement in the free energy. Nevertheless, our ab initio results suggest that for the n>1 clusters, both -ΔH0 and -ΔS0 are larger than those reported from experiment and new experiments may be necessary to obtain accurate experimental values.

  1. Thermodynamic Properties of Dimethyl Carbonatea)

    NASA Astrophysics Data System (ADS)

    Zhou, Yong; Wu, Jiangtao; Lemmon, Eric W.

    2011-12-01

    A thermodynamic property formulation for dimethyl carbonate has been developed with the use of available experimental thermodynamic property data. The equation of state was developed with multiproperty fitting methods involving pressure-density-temperature (pρT), heat capacity, vapor pressure, and saturated-liquid density data. The equation of state conforms to the Maxwell criterion for two-phase liquid-vapor equilibrium states, and is valid for temperatures from the triple-point temperature (277.06 ± 0.63) K to 600 K, for pressures up to 60 MPa, and for densities up to 12.12 mol dm-3. The extrapolation behavior of the equation of state at low and high temperatures and pressures is reasonable. The uncertainties (k = 2, indicating a 95% confidence level) of the equation of state in density are 0.05% for saturated-liquid states below 350 K, rising to 0.1% in the single phase between 278 K and 400 K at pressures up to 60 MPa. Due to the lack of reliable data outside this region, the estimated uncertainties increase to 0.5% to 1% in the vapor and critical regions. The uncertainties in vapor pressure are 0.6% from 310 K to 400 K, and increase to 1% at higher temperatures and to 2% at lower temperatures due to a lack of experimental data. The uncertainty in isobaric heat capacity and speed of sound in the liquid phase at saturation or atmospheric pressure is 0.5% from 280 K to 335 K. The uncertainties are higher for all properties in the critical region. Detailed comparisons between experimental and calculated data, and an analysis of the equation, have been performed.

  2. Thermodynamic and Properties of Nanophases

    SciTech Connect

    Wunderlich, Bernhard {nmn}

    2009-01-01

    A large volume of today s research deals with nanophases of various types. The materials engineer, chemist, or physicist, however, when dealing with applications of nanophases is often unaware of the effect of the small size on structure and properties. The smallest nanophases reach the limit of phase definitions by approaching atomic dimensions. There, the required homogeneity of a phase is lost and undue property fluctuations destroy the usefulness of thermodynamic functions. In fact, itwas not expected that a definite nanophasewould exist belowthe size of a microphase.Aneffort ismadein this reviewto identify macrophases, microphases, and nanophases. It is shown that nanophases should contain no bulk matter as defined by macrophases and also found in microphases. The structure and properties of nanophases, thus, must be different from macrophases and microphases. These changes may include different crystal and amorphous structures, and phase transitions of higher or of lower temperature. The phase properties are changing continuously when going from one surface to the opposite one. The discussion makes use of results from structure determination, calorimetry, molecular motion evaluations, and molecular dynamics simulations.

  3. Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties

    NASA Technical Reports Server (NTRS)

    Liu, Yen; Vinokur, Marcel

    1989-01-01

    This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.

  4. Thermodynamic properties of modified gravity theories

    NASA Astrophysics Data System (ADS)

    Bamba, Kazuharu

    2016-06-01

    We review thermodynamic properties of modified gravity theories, such as F(R) gravity and f(T) gravity, where R is the scalar curvature and T is the torsion scalar in teleparallelism. In particular, we explore the equivalence between the equations of motion for modified gravity theories and the Clausius relation in thermodynamics. In addition, thermodynamics of the cosmological apparent horizon is investigated in f(T) gravity. We show both equilibrium and nonequilibrium descriptions of thermodynamics. It is demonstrated that the second law of thermodynamics in the universe can be met, when the temperature of the outside of the apparent horizon is equivalent to that of the inside of it.

  5. Thermodynamic and transport properties of fluids

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1980-01-01

    Computer program subroutine FLUID calculates thermodynamic and transport properties of pure fluids in liquid, gas, or two-phase (liquid/gas) conditions. Program determines thermodynamic state from assigned values for temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy.

  6. Tables of thermodynamic properties of sodium

    SciTech Connect

    Fink, J.K.

    1982-06-01

    The thermodynamic properties of saturated sodium, superheated sodium, and subcooled sodium are tabulated as a function of temperature. The temperature ranges are 380 to 2508 K for saturated sodium, 500 to 2500 K for subcooled sodium, and 400 to 1600 K for superheated sodium. Tabulated thermodynamic properties are enthalpy, heat capacity, pressure, entropy, density, instantaneous thermal expansion coefficient, compressibility, and thermal pressure coefficient. Tables are given in SI units and cgs units.

  7. Thermodynamics and statistical mechanics. [thermodynamic properties of gases

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The basic thermodynamic properties of gases are reviewed and the relations between them are derived from the first and second laws. The elements of statistical mechanics are then formulated and the partition function is derived. The classical form of the partition function is used to obtain the Maxwell-Boltzmann distribution of kinetic energies in the gas phase and the equipartition of energy theorem is given in its most general form. The thermodynamic properties are all derived as functions of the partition function. Quantum statistics are reviewed briefly and the differences between the Boltzmann distribution function for classical particles and the Fermi-Dirac and Bose-Einstein distributions for quantum particles are discussed.

  8. Accurate Prediction of Binding Thermodynamics for DNA on Surfaces

    PubMed Central

    Vainrub, Arnold; Pettitt, B. Montgomery

    2011-01-01

    For DNA mounted on surfaces for microarrays, microbeads and nanoparticles, the nature of the random attachment of oligonucleotide probes to an amorphous surface gives rise to a locally inhomogeneous probe density. These fluctuations of the probe surface density are inherent to all common surface or bead platforms, regardless if they exploit either an attachment of pre-synthesized probes or probes synthesized in situ on the surface. Here, we demonstrate for the first time the crucial role of the probe surface density fluctuations in performance of DNA arrays. We account for the density fluctuations with a disordered two-dimensional surface model and derive the corresponding array hybridization isotherm that includes a counter-ion screened electrostatic repulsion between the assayed DNA and probe array. The calculated melting curves are in excellent agreement with published experimental results for arrays with both pre-synthesized and in-situ synthesized oligonucleotide probes. The approach developed allows one to accurately predict the melting curves of DNA arrays using only the known sequence dependent hybridization enthalpy and entropy in solution and the experimental macroscopic surface density of probes. This opens the way to high precision theoretical design and optimization of probes and primers in widely used DNA array-based high-throughput technologies for gene expression, genotyping, next-generation sequencing, and surface polymerase extension. PMID:21972932

  9. Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium

    NASA Technical Reports Server (NTRS)

    Hunt, J. L.; Boney, L. R.

    1973-01-01

    Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.

  10. Thermodynamic properties of water solvating biomolecular surfaces

    NASA Astrophysics Data System (ADS)

    Heyden, Matthias

    Changes in the potential energy and entropy of water molecules hydrating biomolecular interfaces play a significant role for biomolecular solubility and association. Free energy perturbation and thermodynamic integration methods allow calculations of free energy differences between two states from simulations. However, these methods are computationally demanding and do not provide insights into individual thermodynamic contributions, i.e. changes in the solvent energy or entropy. Here, we employ methods to spatially resolve distributions of hydration water thermodynamic properties in the vicinity of biomolecular surfaces. This allows direct insights into thermodynamic signatures of the hydration of hydrophobic and hydrophilic solvent accessible sites of proteins and small molecules and comparisons to ideal model surfaces. We correlate dynamic properties of hydration water molecules, i.e. translational and rotational mobility, to their thermodynamics. The latter can be used as a guide to extract thermodynamic information from experimental measurements of site-resolved water dynamics. Further, we study energy-entropy compensations of water at different hydration sites of biomolecular surfaces. This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft.

  11. Thermodynamic properties of wadsleyite with anharmonic effect

    NASA Astrophysics Data System (ADS)

    Wu, Zhongqing

    2015-02-01

    The thermodynamic properties of crystals can be routinely calculated by density functional theory calculations combining with quasi-harmonic approximation. Based on the method developed recently by Wu and Wentzcovitch (Phys Rev B 79:104304, 2009) and Wu (Phys Rev B 81:172301, 2010), we are able to further ab initio include anharmonic effect on thermodynamic properties of crystals by one additional canonical ensemble with numbers of particle, volume and temperature fixed (NVT) molecular dynamic simulations. Our study indicates that phonon-phonon interaction causes the renormalized phonon frequencies of wadsleyite decrease with temperature. This is consistent with the Raman experimental observation. The anharmonic free energy of wadsleyite is negative and its heat capacity at constant pressure can exceed the Dulong-Petit limit at high temperature. The anharmonicity still significantly affects thermodynamic properties of wadsleyite at pressure and temperature conditions correspond to the transition zone.

  12. Prediction of Thermodynamic Properties for Halogenated Hydrocarbon

    NASA Astrophysics Data System (ADS)

    Higashi, Yukihiro

    The predictive methods of thermodynamic properties are discussed with respect to the halogenated hydrocarbons using as working fluids for refrigeration and heat pump cycles. The methods introduced into this paper can be calculated by the limited information; critical properties, normal boiling point and acentric factor. The results of prediction are compared with the experimental values of PVT property, vapor pressure and saturated liquid density. On the basis of these comparisons, Lydersen's method for predicting the critical properties, the generalized vapor pressure correlation by Ashizawa et, al., and Hankinson-Thomson's method for predicting saturated liquid density can be recommended. With respect to the equation of state, either Soave equation or Peng-Robinson equation is effective in calculating the thermodynamic properties except high density region.

  13. A hierarchical approach to accurate predictions of macroscopic thermodynamic behavior from quantum mechanics and molecular simulations

    NASA Astrophysics Data System (ADS)

    Garrison, Stephen L.

    2005-07-01

    The combination of molecular simulations and potentials obtained from quantum chemistry is shown to be able to provide reasonably accurate thermodynamic property predictions. Gibbs ensemble Monte Carlo simulations are used to understand the effects of small perturbations to various regions of the model Lennard-Jones 12-6 potential. However, when the phase behavior and second virial coefficient are scaled by the critical properties calculated for each potential, the results obey a corresponding states relation suggesting a non-uniqueness problem for interaction potentials fit to experimental phase behavior. Several variations of a procedure collectively referred to as quantum mechanical Hybrid Methods for Interaction Energies (HM-IE) are developed and used to accurately estimate interaction energies from CCSD(T) calculations with a large basis set in a computationally efficient manner for the neon-neon, acetylene-acetylene, and nitrogen-benzene systems. Using these results and methods, an ab initio, pairwise-additive, site-site potential for acetylene is determined and then improved using results from molecular simulations using this initial potential. The initial simulation results also indicate that a limited range of energies important for accurate phase behavior predictions. Second virial coefficients calculated from the improved potential indicate that one set of experimental data in the literature is likely erroneous. This prescription is then applied to methanethiol. Difficulties in modeling the effects of the lone pair electrons suggest that charges on the lone pair sites negatively impact the ability of the intermolecular potential to describe certain orientations, but that the lone pair sites may be necessary to reasonably duplicate the interaction energies for several orientations. Two possible methods for incorporating the effects of three-body interactions into simulations within the pairwise-additivity formulation are also developed. A low density

  14. Thermodynamic properties of hydrogen-helium plasmas.

    NASA Technical Reports Server (NTRS)

    Nelson, H. F.

    1972-01-01

    Calculation of the thermodynamic properties of an atomic hydrogen-helium plasma for postulated conditions present in a stagnation shock layer of a spacecraft entering the atmosphere of Jupiter. These properties can be used to evaluate transport properties, to calculate convective heating, and to investigate nonequilibrium behavior. The calculations have been made for temperatures from 10,000 to 100,000 K, densities of 10 to the minus 7th and .00001 g cu cm, and three plasma compositions: pure hydrogen, 50% hydrogen/50% helium, and pure helium. The shock layer plasma consists of electrons, protons, atomic hydrogen, atomic helium, singly ionized helium, and doubly atomized helium. The thermodynamic properties which have been investigated are: pressure, average molecular weight, internal energy, enthalpy, entropy, specific heat, and isentropic speed of sound. A consistent model was used for the reduction of the ionization potential in the calculation of the partition functions.

  15. Computing Thermodynamic And Transport Properties Of Air

    NASA Technical Reports Server (NTRS)

    Thompson, Richard A.; Gupta, Roop N.; Lee, Kam-Pui

    1994-01-01

    EQAIRS computer program is set of FORTRAN 77 routines for computing thermodynamic and transport properties of equilibrium air for temperatures from 100 to 30,000 K. Computes properties from 11-species, curve-fit mathematical model. Successfully implemented on DEC VAX-series computer running VMS, Sun4-series computer running SunOS, and IBM PC-compatible computer running MS-DOS.

  16. Thermodynamic properties of hydrogen-helium plasmas

    NASA Technical Reports Server (NTRS)

    Nelson, H. F.

    1971-01-01

    The thermodynamic properties of an atomic hydrogen-helium plasma are calculated and tabulated for temperatures from 10,000 to 100,000 K as a function of the mass fraction ratio of atomic hydrogen. The tabulation is for densities from 10 to the minus 10th power to 10 to the minus 6th power gm/cu cm and for hydrogen mass fraction ratios of 0, 0.333, 0.600, 0.800, and 1.0, which correspond to pure helium, 50 percent hydrogen per unit volume, 75 percent hydrogen per unit volume, 89 percent hydrogen per unit volume, and pure hydrogen plasmas, respectively. From an appended computer program, calculations can be made at other densities and mass fractions. The program output agrees well with previous thermodynamic property calculations for limiting cases of pure hydrogen and pure helium plasmas.

  17. An Interpolation Method for Obtaining Thermodynamic Properties Near Saturated Liquid and Saturated Vapor Lines

    NASA Technical Reports Server (NTRS)

    Nguyen, Huy H.; Martin, Michael A.

    2004-01-01

    The two most common approaches used to formulate thermodynamic properties of pure substances are fundamental (or characteristic) equations of state (Helmholtz and Gibbs functions) and a piecemeal approach that is described in Adebiyi and Russell (1992). This paper neither presents a different method to formulate thermodynamic properties of pure substances nor validates the aforementioned approaches. Rather its purpose is to present a method to generate property tables from existing property packages and a method to facilitate the accurate interpretation of fluid thermodynamic property data from those tables. There are two parts to this paper. The first part of the paper shows how efficient and usable property tables were generated, with the minimum number of data points, using an aerospace industry standard property package. The second part describes an innovative interpolation technique that has been developed to properly obtain thermodynamic properties near the saturated liquid and saturated vapor lines.

  18. Thermodynamic properties of gaseous ruthenium species.

    PubMed

    Miradji, Faoulat; Souvi, Sidi; Cantrel, Laurent; Louis, Florent; Vallet, Valérie

    2015-05-21

    The review of thermodynamic data of ruthenium oxides reveals large uncertainties in some of the standard enthalpies of formation, motivating the use of high-level relativistic correlated quantum chemical methods to reduce the level of discrepancies. The reaction energies leading to the formation of ruthenium oxides RuO, RuO2, RuO3, and RuO4 have been calculated for a series of reactions. The combination of different quantum chemical methods has been investigated [DFT, CASSCF, MRCI, CASPT2, CCSD(T)] in order to predict the geometrical parameters, the energetics including electronic correlation and spin-orbit coupling. The most suitable method for ruthenium compounds is the use of TPSSh-5%HF for geometry optimization, followed by CCSD(T) with complete basis set (CBS) extrapolations for the calculation of the total electronic energies. SO-CASSCF seems to be accurate enough to estimate spin-orbit coupling contributions to the ground-state electronic energies. This methodology yields very accurate standard enthalpies of formations of all species, which are either in excellent agreement with the most reliable experimental data or provide an improved estimate for the others. These new data will be implemented in the thermodynamical databases that are used by the ASTEC code (accident source term evaluation code) to build models of ruthenium chemistry behavior in severe nuclear accident conditions. The paper also discusses the nature of the chemical bonds both from molecular orbital and topological view points. PMID:25905631

  19. Thermodynamic properties of Heisenberg magnetic systems

    NASA Astrophysics Data System (ADS)

    Qin, Wei; Wang, Huai-Yu; Long, Gui-Lu

    2014-03-01

    In this paper, we present a comprehensive investigation of the effects of the transverse correlation function (TCF) on the thermodynamic properties of Heisenberg antiferromagnetic (AFM) and ferromagnetic (FM) systems with cubic lattices. The TCF of an FM system is positive and increases with temperature, while that of an AFM system is negative and decreases with temperature. The TCF lowers internal energy, entropy and specific heat. It always raises the free energy of an FM system but raises that of an AFM system only above a specific temperature when the spin quantum number is S >= 1. Comparisons between the effects of the TCFs on the FM and AFM systems are made where possible.

  20. Specification and thermodynamical properties of semigroup actions

    NASA Astrophysics Data System (ADS)

    Rodrigues, Fagner B.; Varandas, Paulo

    2016-05-01

    In the present paper, we study the thermodynamical properties of finitely generated continuous subgroup actions. We propose a notion of topological entropy and pressure functions that do not depend on the growth rate of the semigroup and introduce strong and orbital specification properties, under which the semigroup actions have positive topological entropy and all points are entropy points. Moreover, we study the convergence and Lipschitz regularity of the pressure function and obtain relations between topological entropy and exponential growth rate of periodic points in the context of semigroups of expanding maps, obtaining a partial extension of the results obtained by Ruelle for ℤd-actions [D. Ruelle, Trans. Am. Math. Soc., 187, 237-251 (1973)]. The specification properties for semigroup actions and the corresponding one for its generators and the action of push-forward maps are also discussed.

  1. The thermodynamic properties of thianthrene and phenoxathiin

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.

    1993-04-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for thianthrene (Chemical Abstracts registry number [92-85-3]) and phenoxathiin (registry number [262-20-41]). Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). Critical properties were estimated for both materials based on the measurement results. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 298.15 K and 700 K. The property-measurement results reported here for thianthrene and phenoxathiin provide the first experimental gas-phase Gibbs energies of formation for tricyclic diheteroatom-containing molecules.

  2. The thermodynamic properties of thianthrene and phenoxathiin

    NASA Astrophysics Data System (ADS)

    Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.

    1993-04-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for thianthrene and phenoxathiin. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). Critical properties were estimated for both materials based on the measurement results. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 298.15 K and 700 K. The property-measurement results reported here for thianthrene and phenoxathiin provide the first experimental gas-phase Gibbs energies of formation for tricyclic diheteroatom-containing molecules.

  3. A generalized model for the thermodynamic properties of mixtures

    SciTech Connect

    Lemmon, E.W.; Jacobsen, R.T.

    1999-05-01

    A mixture model explicit in Helmholtz energy has been developed which is capable of predicting thermodynamic properties of mixtures containing nitrogen, argon, oxygen, carbon dioxide, methane, ethane, propane, n-butane, i-butane, R-32, R-125, R-134a, and R-152a within the estimated accuracy of available experimental data. The Helmholtz energy of the mixture is the sum of the ideal gas contribution, the compressibility for real gas contribution, and the contribution from mixing. The contribution from mixing is given by a single generalized equation which is applied to all mixtures studied in this work. The independent variables are the density, temperature, and composition. The model may be used to calculate the thermodynamic properties of mixtures at various compositions including dew and bubble point properties and critical points. It incorporates accurate published equations of state for each pure fluid. The estimated accuracy of calculated properties is {+-}0.2% in density, {+-}0.1% in the speed of sound at pressures below 10 MPa, {+-}0.5% in the speed of sound for pressures above 10 MPa, and {+-}1% in heat capacities. In the region from 250 to 350 K at pressures up to 30 MPa, calculated densities are within {+-}0.1% for most gaseous phase mixtures. For binary mixtures where the critical point temperatures of the pure fluid constituents are within 100 K of each other, calculated bubble point pressures are generally accurate to within {+-}1 to 2%. For mixtures with critical points further apart, calculated bubble point pressures are generally accurate to within {+-}5 to 10%.

  4. EquilTheTA: Thermodynamic and transport properties of complex equilibrium plasmas

    SciTech Connect

    Colonna, G.; D'Angola, A.

    2012-11-27

    EquilTheTA (EQUILibrium for plasma THErmodynamics and Transport Applications) is a web-based software which calculates chemical equilibrium product concentrations from any set of reactants and determines thermodynamic and transport properties for the product mixture in wide temperature and pressure ranges. The program calculates chemical equilibrium by using a hierarchical approach, thermodynamic properties and transport coefficients starting from recent and accurate databases of atomic and molecular energy levels and collision integrals. In the calculations, Debye length and cut-off are consistently updated and virial corrections (up to third order) can be considered. Transport coefficients are calculated by using high order approximations of the Chapman-Enskog method.

  5. Accurate simulation of optical properties in dyes.

    PubMed

    Jacquemin, Denis; Perpète, Eric A; Ciofini, Ilaria; Adamo, Carlo

    2009-02-17

    Since Antiquity, humans have produced and commercialized dyes. To this day, extraction of natural dyes often requires lengthy and costly procedures. In the 19th century, global markets and new industrial products drove a significant effort to synthesize artificial dyes, characterized by low production costs, huge quantities, and new optical properties (colors). Dyes that encompass classes of molecules absorbing in the UV-visible part of the electromagnetic spectrum now have a wider range of applications, including coloring (textiles, food, paintings), energy production (photovoltaic cells, OLEDs), or pharmaceuticals (diagnostics, drugs). Parallel to the growth in dye applications, researchers have increased their efforts to design and synthesize new dyes to customize absorption and emission properties. In particular, dyes containing one or more metallic centers allow for the construction of fairly sophisticated systems capable of selectively reacting to light of a given wavelength and behaving as molecular devices (photochemical molecular devices, PMDs).Theoretical tools able to predict and interpret the excited-state properties of organic and inorganic dyes allow for an efficient screening of photochemical centers. In this Account, we report recent developments defining a quantitative ab initio protocol (based on time-dependent density functional theory) for modeling dye spectral properties. In particular, we discuss the importance of several parameters, such as the methods used for electronic structure calculations, solvent effects, and statistical treatments. In addition, we illustrate the performance of such simulation tools through case studies. We also comment on current weak points of these methods and ways to improve them. PMID:19113946

  6. Thermodynamic properties of average-atom interatomic potentials for alloys

    NASA Astrophysics Data System (ADS)

    Nöhring, Wolfram Georg; Curtin, William Arthur

    2016-05-01

    The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an average-atom EAM potential and this average-atom potential has recently been shown to accurately predict many zero-temperature properties of the true random alloy. Here, the finite-temperature thermodynamic properties of the average-atom potential are investigated to determine if the average-atom potential can represent the true random alloy Helmholtz free energy as well as important finite-temperature properties. Using a thermodynamic integration approach, the average-atom system is found to have an entropy difference of at most 0.05 k B/atom relative to the true random alloy over a wide temperature range, as demonstrated on FeNiCr and Ni85Al15 model alloys. Lattice constants, and thus thermal expansion, and elastic constants are also well-predicted (within a few percent) by the average-atom potential over a wide temperature range. The largest differences between the average atom and true random alloy are found in the zero temperature properties, which reflect the role of local structural disorder in the true random alloy. Thus, the average-atom potential is a valuable strategy for modeling alloys at finite temperatures.

  7. Thermodynamic Properties in Triangular-Lattice Superconductors

    NASA Astrophysics Data System (ADS)

    Ma, Xixiao; Qin, Ling; Zhao, Huaisong; Lan, Yu; Feng, Shiping

    2016-06-01

    The study of superconductivity arising from doping a Mott insulator has become a central issue in the area of superconductivity. Within the framework of the kinetic-energy-driven superconducting (SC) mechanism, we discuss the thermodynamic properties in the triangular-lattice cobaltate superconductors. It is shown that a sharp peak in the specific heat appears at the SC transition temperature T_c, and then the specific heat varies exponentially as a function of temperature for temperatures T

  8. FLUID- THERMODYNAMIC AND TRANSPORT PROPERTIES OF FLUIDS (IBM PC VERSION)

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1994-01-01

    The accurate computation of the thermodynamic and transport properties of fluids is a necessity for many engineering calculations. The FLUID program was developed to calculate the thermodynamic and transport properties of pure fluids in both the liquid and gas phases. Fluid properties are calculated using a simple gas model, empirical corrections, and an efficient numerical interpolation scheme. FLUID produces results that are in very good agreement with measured values, while being much faster than older more complex programs developed for the same purpose. A Van der Waals equation of state model is used to obtain approximate state values. These values are corrected for real-gas effects by model correction factors obtained from tables based on experimental data. These tables also accurately compensate for the special circumstances which arise whenever phase conditions occur. Viscosity and thermal conductivity values are computed directly from tables. Interpolation within tables is based on Lagrange's three point formula. A set of tables must be generated for each fluid implemented. FLUID currently contains tables for nine fluids including dry air and steam. The user can add tables for any fluid for which adequate thermal property data is available. The FLUID routine is structured so that it may easily be incorporated into engineering programs. The IBM 360 version of FLUID was developed in 1977. It is written in FORTRAN IV and has been implemented on an IBM 360 with a central memory requirement of approximately 222K of 8 bit bytes. The IBM PC version of FLUID is written in Microsoft FORTRAN 77 and has been implemented on an IBM PC with a memory requirement of 128K of 8 bit bytes. The IBM PC version of FLUID was developed in 1986.

  9. FLUID- THERMODYNAMIC AND TRANSPORT PROPERTIES OF FLUIDS (IBM VERSION)

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1994-01-01

    The accurate computation of the thermodynamic and transport properties of fluids is a necessity for many engineering calculations. The FLUID program was developed to calculate the thermodynamic and transport properties of pure fluids in both the liquid and gas phases. Fluid properties are calculated using a simple gas model, empirical corrections, and an efficient numerical interpolation scheme. FLUID produces results that are in very good agreement with measured values, while being much faster than older more complex programs developed for the same purpose. A Van der Waals equation of state model is used to obtain approximate state values. These values are corrected for real-gas effects by model correction factors obtained from tables based on experimental data. These tables also accurately compensate for the special circumstances which arise whenever phase conditions occur. Viscosity and thermal conductivity values are computed directly from tables. Interpolation within tables is based on Lagrange's three point formula. A set of tables must be generated for each fluid implemented. FLUID currently contains tables for nine fluids including dry air and steam. The user can add tables for any fluid for which adequate thermal property data is available. The FLUID routine is structured so that it may easily be incorporated into engineering programs. The IBM 360 version of FLUID was developed in 1977. It is written in FORTRAN IV and has been implemented on an IBM 360 with a central memory requirement of approximately 222K of 8 bit bytes. The IBM PC version of FLUID is written in Microsoft FORTRAN 77 and has been implemented on an IBM PC with a memory requirement of 128K of 8 bit bytes. The IBM PC version of FLUID was developed in 1986.

  10. Thermodynamic properties for R-404A

    SciTech Connect

    Fujiwara, K.; Nakamura, S.; Noguchi, M.

    1999-01-01

    An 18-coefficient modified Benedict-Webb-Rubin equation of state has been developed for R-404A, a ternary mixture of 44% by mass of pentafluoroethane (R-125), 52% by mass of 1,1,1-trifluoroethane (R-143a), and 4% by mass of 1,1,1,2-tetrafluoroethane (R-134a). Correlations of bubble point pressures, dew point pressures, saturated liquid densities, and saturated vapor densities are also presented. This equation of state has been developed based on the reported experimental data of PVT properties, saturation properties, and isochoric heat capacities by using least-squares fitting. These correlations are valid in the temperature range from 250 K to the critical temperature. This equation of state is valid at pressures up to 19 MPa, densities to 1,300 kg {center_dot} m{sup {minus}3}, and temperatures from 250 to 400 K. The thermodynamic properties except for the saturation pressures are calculated from this equation of state.

  11. Thermodynamic Properties of the Group IA Elements

    NASA Astrophysics Data System (ADS)

    Alcock, C. B.; Chase, M. W.; Itkin, V. P.

    1994-05-01

    This review describes thermodynamic properties of condensed phases of the alkali metals, excluding francium for which the amount of information is too limited. The properties considered are: heat capacities from 0 to 1600 K, temperatures and enthalpies of fusion and martensitic transformation in Li and Na; discussion on the Debye temperature and electronic heat capacity coefficient at absolute zero temperature is also included. The paper is the second part of a series. Similar to our previous assessment of the II A group, this paper considers original studies, especially with respect to factors which influence the accuracy and reliability of results. Recommendations derived from such analyses are compared with most advanced previous reviews made at the Institute for High Temperatures (Moscow) and the National Institute of Standards and Technology (Washington). The properties of individual elements of the group are compared and suggestions are made for experimental studies which should improve poorly measured quantities. The review is supplemented by an IBM PC database which contains references, assessed data, brief description of studies, and has facilities for fitting and plotting of data and for adding new information. §

  12. Thermodynamic Properties of Organometallic Dihydrogen Complexes for Hydrogen Storage Applications

    NASA Astrophysics Data System (ADS)

    Abrecht, David Gregory

    The mechanism and thermodynamic properties of hydrogen binding to the solid-state complexes [M(CO)dppe2][BArF24] (M = Mn, Re, Tc) and [M'Hdppe2][NTf2] (M' = Fe, Ru, Os) were investigated experimentally and computationally over the temperature range 298K-373K and pressure range 0-2800 torr, based on the Sieverts method. The bulk absorption behavior was found to be accurately described by Langmuir isotherms. Enthalpy and entropy values of ΔH° = -52.2 kJ/mol and ΔS° = -99.6 J/mol-K were obtained experimentally for hydrogen absorption onto [Mn(CO)dppe2][BArF24] from the Langmuir equilibrium constant, and values obtained from electronic structure calculations using the LANL2DZ-ECP basis set were found to successfully reproduce both the pressure-temperature-composition behavior and the thermodynamic values to within 5% of those obtained through experiment. Results from simulations for all complexes yielded large enthalpy values similar to metal hydride formation enthalpies for all complexes studied, and the substitution of the metal center reproduced qualitative binding strength trends of 5d>3d>4d consistent with those previously reported for the group 6 metals. X-ray diffraction patterns and Mössbauer spectra were taken to determine the thermal decomposition pathway for [FeH(η2-H 2)dppe2][NTf2]. Simulations at the B3LYP/TZVP level of theory and experimental Mössbauer spectra confirmed the direct thermal decomposition from singlet-state [FeH(η2-H 2)dppe2][NTf2] to triplet-state [FeHdppe 2][NTf2] under vacuum conditions at 398K. Evaluation of the partial quadrupole splitting values of Q(H2) = -0.245 mm/s from Mössbauer spectroscopy significantly differ from typical values obtained for hydrides, indicating an underutilized mechanism for identification of dihydrogen ligands. Singlet-state thermodynamic values from simulation were consistent with experimental observations for Ru and Os, and ruthenium complexes were found to have thermodynamic properties within

  13. Accurate thermodynamic properties of gas phase hydrogen bonded complexes.

    PubMed

    Hansen, Anne S; Maroun, Zeina; Mackeprang, Kasper; Frandsen, Benjamin N; Kjaergaard, Henrik G

    2016-08-24

    We have measured the infrared spectra of ethanol·dimethylamine and methanol·dimethylamine complexes in the 299-374 K temperature range, and have determined the enthalpy of complex formation (ΔH) to be -31.1 ± 2 and -29.5 ± 2 kJ mol(-1), respectively. The corresponding values of the Gibbs free energy (ΔG) are determined from the experimental integrated absorbance and a calculated oscillator strength of the OH-stretching vibrational transition to be 4.1 ± 0.3 and 3.9 ± 0.3 kJ mol(-1) at 302 and 300 K, respectively. The entropy, ΔS is determined from the values of ΔH and ΔG to be -117 ± 7 and -111 ± 10 J (mol K)(-1) for the ethanol·dimethylamine and methanol·dimethylamine complexes, respectively. The determined ΔH, ΔG and ΔS values of the two complexes are similar, as expected by the similarity to their donor molecules ethanol and methanol. Values of ΔH, ΔG and ΔS in chemical reactions are often obtained from quantum chemical calculations. However, these calculated values have limited accuracy and large variations are found using different methods. The accuracy of the present ΔH, ΔG and ΔS values is such that the benchmarking of theoretical methods is possible. PMID:27523902

  14. Effects of Thermodynamic Properties on Slab Evolution

    NASA Astrophysics Data System (ADS)

    Wada, I.; King, S. D.; Caddick, M. J.; Ross, N.

    2012-12-01

    We perform a series of numerical experiments to investigate the effects of thermodynamic properties on the geometrical evolution of subducting slabs. We calculate density (ρ), thermal expansivity (α), and heat capacity (cp) of mantle mineral assemblages of a harzburgite composition over a range of pressure and temperature conditions applicable to the Earth's mantle, using the thermodynamic database of Stixrude and Lithgow-Bertelloni [2011] and the thermodynamic calculation code Perple_X [Connolly, 2009]. Following Nakagawa et al. [2009], we assume that thermal diffusivity (κ) follows a power-law relationship with density (κ=κ0(ρ/ρ0)3, where κ0 and ρ0 are reference diffusivity and density, respectively). The calculations show that ρ, α, and κ change significantly along mantle geotherms; the ranges of their values are 3300-5100 km/m3, 1.5-3.5 10-5/K, and 3-17 W/m K, respectively. The change in cp is small (< 5%). We incorporate the pressure and temperature (PT) dependence of these thermodynamic properties into a 2-D finite element code with compressible convection formulations under the truncated anelastic liquid approximation [Lee and King, 2009] and develop a dynamic subduction model with kinematic boundary conditions. In the model, we use a composite mantle rheology that accounts for both diffusion and dislocation creep with flow law parameterization of wet olivine [Hirth and Kohlstedt, 2003]. Following Billen and Hirth [2007] and Lee and King [2011], we adjust the flow law parameter values for the lower mantle to test the effects of viscosity contrast between the upper and lower mantle on slab evolution. We use a reference model with a constant ρ, κ α, and cp, which is equivalent to using the incompressible extended Bousisnesq approximation. Preliminary results show that incorporating PT-dependent ρ enhances the vigor of the buoyancy driven flow compared to the reference model. Further, lithostatic pressure at a given depth is higher than in the

  15. Universal relation for size dependent thermodynamic properties of metallic nanoparticles.

    PubMed

    Xiong, Shiyun; Qi, Weihong; Cheng, Yajuan; Huang, Baiyun; Wang, Mingpu; Li, Yejun

    2011-06-14

    The previous model on surface free energy has been extended to calculate size dependent thermodynamic properties (i.e., melting temperature, melting enthalpy, melting entropy, evaporation temperature, Curie temperature, Debye temperature and specific heat capacity) of nanoparticles. According to the quantitative calculation of size effects on the calculated thermodynamic properties, it is found that most thermodynamic properties of nanoparticles vary linearly with 1/D as a first approximation. In other words, the size dependent thermodynamic properties P(n) have the form of P(n) = P(b)(1 -K/D), in which P(b) is the corresponding bulk value and K is the material constant. This may be regarded as a scaling law for most of the size dependent thermodynamic properties for different materials. The present predictions are consistent literature values. PMID:21523307

  16. Thermopower Puck for Measurement of Thermodynamic Properties

    NASA Astrophysics Data System (ADS)

    Vargas, Andres; Fukuda, Ryan; Soliz, Nicholas; Ho, Pei-Chun

    2014-03-01

    A thermopower puck was created in order to measure the thermoelectric power and thermal conductance of strongly correlated electron materials from 10K to 300K. The puck consists of a 2k Ω resistivity heater and 2 thermometers. The heater is connected to the top of the sample and applies heat until thermal equilibrium is reached. This creates a temperature gradient across the sample and is read by the 2 thermometers, one reading the hotter temperature and the other reading the colder temperature. The wire that is used as the thermal anchor for the high temperature thermometer, which is electrically isolated from thermometer, is also used as one of the leads to measure the thermal voltage produced across the sample. To calibrate the measurement probe, the thermoelectric power and thermal conductance of a nickel sample, which was purchased from Quantum Design, was measured. The data obtained qualitatively agrees with the literature data provided to us by Quantum Design. For future work, we will be using the measurement probe to investigate the thermodynamic properties of intermetallic compounds. Research at CSU-Fresno is supported by NSF DMR-1104544. Felipe Vargas is also supported by Undergraduate Research Grant at CSU Fresno.

  17. Composition and Thermodynamic Properties of Air in Chemical Equilibrium

    NASA Technical Reports Server (NTRS)

    Moeckel, W E; Weston, Kenneth C

    1958-01-01

    Charts have been prepared relating the thermodynamic properties of air in chemical equilibrium for temperatures to 15,000 degrees k and for pressures 10(-5) to 10 (plus 4) atmospheres. Also included are charts showing the composition of air, the isentropic exponent, and the speed of sound. These charts are based on thermodynamic data calculated by the National Bureau of Standards.

  18. A method for the accurate and smooth approximation of standard thermodynamic functions

    NASA Astrophysics Data System (ADS)

    Coufal, O.

    2013-01-01

    A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper. Program summaryProgram title:SmoothSTF Catalogue identifier: AENH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3807 No. of bytes in distributed program, including test data, etc.: 131965 Distribution format: tar.gz Programming language: C++. Computer: Any computer with gcc version 4.3.2 compiler. Operating system: Debian GNU Linux 6.0. The program can be run in operating systems in which the gcc compiler can be installed, see http://gcc.gnu.org/install/specific.html. RAM: 256 MB are sufficient for the table of standard thermodynamic functions with 500 lines Classification: 4.9. Nature of problem: Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used approximations, are continuous and smooth in every temperature interval. Solution method: The approximation functions are

  19. Measurement of Thermodynamic Properties of Titanium Aluminum Alloys

    NASA Technical Reports Server (NTRS)

    Mehrotra, Gopal

    1995-01-01

    This final report is a summary of the work done by Professor Mehrotra at NASA Lewis Research Center. He has worked extensively on the measurement of thermodynamic properties of titanium aluminum alloys over the past six years.

  20. Thermodynamic properties of UF6 at high temperatures

    NASA Technical Reports Server (NTRS)

    Hassan, H. A.; Deese, J. E.

    1974-01-01

    The equilibrium composition and the thermodynamic properties of the mixture resulting from the decomposition of uranium hexafluoride is calculated for temperatures ranging from 600 K to 4000 K at pressures from 0.01 atmospheres to 10 atmospheres.

  1. An Interpolation Method for Obtaining Thermodynamic Properties Near Saturated Liquid and Saturated Vapor Lines

    NASA Technical Reports Server (NTRS)

    Nguyen, Huy H.; Martin, Michael A.

    2003-01-01

    The availability and proper utilization of fluid properties is of fundamental importance in the process of mathematical modeling of propulsion systems. Real fluid properties provide the bridge between the realm of pure analytiis and empirical reality. The two most common approaches used to formulate thermodynamic properties of pure substances are fundamental (or characteristic) equations of state (Helmholtz and Gibbs functions) and a piecemeal approach that is described, for example, in Adebiyi and Russell (1992). This paper neither presents a different method to formulate thermodynamic properties of pure substances nor validates the aforementioned approaches. Rather its purpose is to present a method to be used to facilitate the accurate interpretation of fluid thermodynamic property data generated by existing property packages. There are two parts to this paper. The first part of the paper shows how efficient and usable property tables were generated, with the minimum number of data points, using an aerospace industry standard property package (based on fundamental equations of state approach). The second part describes an innovative interpolation technique that has been developed to properly obtain thermodynamic properties near the saturated liquid and saturated vapor lines.

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

    SciTech Connect

    Cliff B. Davis

    2010-09-01

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

  3. Thermodynamic and transport properties of sodium liquid and vapor

    SciTech Connect

    Fink, J.K.; Leibowitz, L.

    1995-01-01

    Data have been reviewed to obtain thermodynamically consistent equations for thermodynamic and transport properties of saturated sodium liquid and vapor. Recently published Russian recommendations and results of equation of state calculations on thermophysical properties of sodium have been included in this critical assessment. Thermodynamic properties of sodium liquid and vapor that have been assessed include: enthalpy, heat capacity at constant pressure, heat capacity at constant volume, vapor pressure, boiling point, enthalpy of vaporization, density, thermal expansion, adiabatic and isothermal compressibility, speed of sound, critical parameters, and surface tension. Transport properties of liquid sodium that have been assessed include: viscosity and thermal conductivity. For each property, recommended values and their uncertainties are graphed and tabulated as functions of temperature. Detailed discussions of the analyses and determinations of the recommended equations include comparisons with recommendations given in other assessments and explanations of consistency requirements. The rationale and methods used in determining the uncertainties in the recommended values are also discussed.

  4. Thermodynamical properties of graphene in noncommutative phase–space

    SciTech Connect

    Santos, Victor; Maluf, R.V.; Almeida, C.A.S.

    2014-10-15

    We investigated the thermodynamic properties of graphene in a noncommutative phase–space in the presence of a constant magnetic field. In particular, we determined the behaviour of the main thermodynamical functions: the Helmholtz free energy, the mean energy, the entropy and the specific heat. The high temperature limit is worked out and the thermodynamic quantities, such as mean energy and specific heat, exhibit the same features as the commutative case. Possible connections with the results already established in the literature are discussed briefly.

  5. Development of Accurate Chemical Equilibrium Models for the Hanford Waste Tanks: New Thermodynamic Measurements and Model Applications

    SciTech Connect

    Felmy, Andrew R.; Mason, Marvin; Qafoku, Odeta; Xia, Yuanxian; Wang, Zheming; MacLean, Graham

    2003-03-27

    Developing accurate thermodynamic models for predicting the chemistry of the high-level waste tanks at Hanford is an extremely daunting challenge in electrolyte and radionuclide chemistry. These challenges stem from the extremely high ionic strength of the tank waste supernatants, presence of chelating agents in selected tanks, wide temperature range in processing conditions and the presence of important actinide species in multiple oxidation states. This presentation summarizes progress made to date in developing accurate models for these tank waste solutions, how these data are being used at Hanford and the important challenges that remain. New thermodynamic measurements on Sr and actinide complexation with specific chelating agents (EDTA, HEDTA and gluconate) will also be presented.

  6. Thermodynamic properties of alloys of the vanadium-nitrogen system

    SciTech Connect

    Lukashenko, G.M.; Khaenko, B.V.; Sidorko, V.R.

    1985-08-01

    This paper discusses the results of work on the thermodynamic properties of alloys of the V-N system studied by measuring the electromotive forces of galvanic concentration cells in KC1NaC1 melts in the range, 953 - 1123/sup 0/K, at nitrogen concentrations in the alloys of less than 50 at.%. As a result of this investigation, partial thermodynamic functions for both components and integral functions of alloy formation in a wide range of compositions have been obtained.

  7. Thermodynamic properties of high-pressure mantle minerals

    NASA Astrophysics Data System (ADS)

    Akaogi, M.

    2006-12-01

    Thermodynamic properties of high-pressure minerals of geophysical interest are essential to calculate high- pressure phase relations of mantle minerals which are indispensable to clarify the mineral stability and the nature of seismic discontinuities. After Navrotsky's (1973) pioneering work on enthalpy measurement of olivine-spinel transition in Ni2SiO4, a number of calorimetric works have been carried out on high-pressure silicates and related substances. The high-temperature calorimetric techniques for high-pressure phases were developed from solution calorimetry in the initial stage to drop-solution calorimetry with gas-bubbling technique nowadays. According to the technical developments, the amount of sample used for calorimetric runs has been reduced from about hundred mg to a few mg, and it is now possible to measure enthalpies of phases synthesized at the conditions of the upper part of the lower mantle. In this paper, the technical developments are reviewed, together with current status of enthalpy measurements of high-pressure phases. We show new results on transition enthalpies among Mg2SiO4 olivine, wadsleyite and ringwoodite measured by drop-solution calorimetry with gas-bubbling technique. Determination of entropy is based on heat capacity measurement from near 0 K to room temperature. Although widely used adiabatic calorimetry is very accurate for the low-temperature heat capacity measurement, it practically cannot be applied to high-pressure minerals, because the method requires a sample of several grams. Recent development of thermal relaxation method has made it possible to measure low-temperature heat capacity of a sample of several mg. We show new data of heat capacities at 2-305 K and standard entropies of Mg2SiO4 wadsleyite and ringwoodite measured by the thermal relaxation method. Using both of the above enthalpies and entropies of transitions, we calculated olivine-wadsleyite and wadsleyite-ringwoodite transition boundaries of Mg2SiO4

  8. A Pseudopotential Approach to Compute Thermodynamic Properties of Liquid Semiconductors

    NASA Astrophysics Data System (ADS)

    Prajapati, Anand; Thakor, Pankaj; Sonvane, Yogesh

    2015-03-01

    This paper deals with the theoretical approach for calculating the thermodynamical properties viz. Enthalpy(E),Entropy(S) and Helmholtz free energy(F) of some liquid semiconductors (Si, Ga, Ge, In, Sn, Tl, Bi, As, Se, Te and Sb). The Gibbs-Bogoliubov(GB) variational method is applied to compute the thermodynamical properties. Our well established model potential is used to define the electron-ion interaction. Charged Hard Sphere (CHS) reference system is used to describe the structural contribution to the Helmholtz free energy in the liquid phase. Local field correction function proposed by Farid et al is adopted to see the screening effect. Lastly, our newly constructed model potential is an effective one to produce the data of thermodynamical properties of some liquid semiconductor.

  9. Thermodynamic properties of germanium/carbon microclusters

    NASA Astrophysics Data System (ADS)

    Wielgus, Pawel; Roszak, Szczepan; Majumdar, Devashis; Leszczynski, Jerzy

    2005-12-01

    Theoretical studies on the GenCm (n =1,2; m =1-3) microclusters have been performed using the state of the art calculations. Several alternative structures of these clusters were studied to locate the lowest-energy isomers. It is observed that the structures of the complexes result from the competition between ionic Ge-C, conjugated covalent C-C, and metallic Ge-Ge bonds. The ionization of the molecules enhances the ionic character of the Ge-C bond and has significant structural consequences. Using theoretically determined partition functions, thermodynamic data are computed and experimental enthalpies are enhanced. The ab initio atomization energies of germanium carbides compare well with corrected experimental functions. The experimental appearance potentials are well reproduced by the theoretical ionization potentials.

  10. Thermodynamical properties of liquid lanthanides-A variational approach

    SciTech Connect

    Patel, H. P.; Thakor, P. B.; Sonvane, Y. A.

    2015-06-24

    Thermodynamical properties like Entropy (S), Internal energy (E) and Helmholtz free energy (F) of liquid lanthanides using a variation principle based on the Gibbs-Bogoliubuv (GB) inequality with Percus Yevick hard sphere reference system have been reported in the present investigation. To describe electron-ion interaction we have used our newly constructed parameter free model potential along with Sarkar et al. local field correction function. Lastly, we conclude that our newly constructed model potential is capable to explain the thermodynamical properties of liquid lanthanides.

  11. NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

    NASA Technical Reports Server (NTRS)

    McBride, Bonnie J.; Zehe, Michael J.; Gordon, Sanford

    2002-01-01

    This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

  12. Thermodynamic properties of bulk and confined water

    SciTech Connect

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

    2014-11-14

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

  13. Thermodynamic properties of bulk and confined water

    NASA Astrophysics Data System (ADS)

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

    2014-11-01

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

  14. Reference Fluid Thermodynamic and Transport Properties Database (REFPROP)

    National Institute of Standards and Technology Data Gateway

    SRD 23 NIST Reference Fluid Thermodynamic and Transport Properties Database (REFPROP) (PC database for purchase)   NIST 23 contains revised data in a Windows version of the database, including 105 pure fluids and allowing mixtures of up to 20 components. The fluids include the environmentally acceptable HFCs, traditional HFCs and CFCs and 'natural' refrigerants like ammonia

  15. Microcomputer Calculation of Thermodynamic Properties from Molecular Parameters of Gases.

    ERIC Educational Resources Information Center

    Venugopalan, Mundiyath

    1990-01-01

    Described in this article is a problem-solving activity which integrates the application of microcomputers with the learning of physical chemistry. Students use the program with spectroscopic data to calculate the thermodynamic properties and compare them with the values from the thermochemical tables. (Author/KR)

  16. Computer program for calculating thermodynamic and transport properties of fluids

    NASA Technical Reports Server (NTRS)

    Hendricks, R. C.; Braon, A. K.; Peller, I. C.

    1975-01-01

    Computer code has been developed to provide thermodynamic and transport properties of liquid argon, carbon dioxide, carbon monoxide, fluorine, helium, methane, neon, nitrogen, oxygen, and parahydrogen. Equation of state and transport coefficients are updated and other fluids added as new material becomes available.

  17. Computer programs for thermodynamic and transport properties of hydrogen

    NASA Technical Reports Server (NTRS)

    Hall, W. J.; Mc Carty, R. D.; Roder, H. M.

    1968-01-01

    Computer program subroutines provide the thermodynamic and transport properties of hydrogen in tabular form. The programs provide 18 combinations of input and output variables. This program is written in FORTRAN 4 for use on the IBM 7044 or CDC 3600 computers.

  18. Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

    NASA Astrophysics Data System (ADS)

    Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

    2015-11-01

    The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

  19. Thermodynamical properties of Strunz’s quantum dissipative models

    SciTech Connect

    Zen, Freddy P.; Sulaiman, A.

    2015-09-30

    The existence of the negative of specific heat from quantum dissipative theory is investigated. Strunz’s quantum dissipative model will be used in this studies. The thermodynamical properties will be studied starts out from the thermo-dynamic partition function of the dissipative system. The path integral technique is used to calculate the partition function under consideration. The results shows that the specific heat can be negative if the damping parameter more than a half the oscillator frequency and also occur at low temperatures. For damping factor greater than the frequency of harmonic oscillator then specific heat will oscillate at low temperatures and approaching normal conditions at a high temperature.

  20. Thermodynamical property of entanglement entropy for excited states.

    PubMed

    Bhattacharya, Jyotirmoy; Nozaki, Masahiro; Takayanagi, Tadashi; Ugajin, Tomonori

    2013-03-01

    We argue that the entanglement entropy for a very small subsystem obeys a property which is analogous to the first law of thermodynamics when we excite the system. In relativistic setups, its effective temperature is proportional to the inverse of the subsystem size. This provides a universal relationship between the energy and the amount of quantum information. We derive the results using holography and confirm them in two-dimensional field theories. We will also comment on an example with negative specific heat and suggest a connection between the second law of thermodynamics and the strong subadditivity of entanglement entropy. PMID:23496702

  1. Thermodynamic and melting properties of RDX at elevated pressures

    NASA Technical Reports Server (NTRS)

    Carlson, D. W.; Nauflett, G. W.; Brasch, J. W., Sr.; Austin, T. D.

    1980-01-01

    The laboratory set up for determination of melting and thermodynamic properties of RDX using a diamond anvil cell apparatus capable of pressures exceeding 10 kbar and 250 C is described. The slope of the melting temperature versus applied pressure curve for RDX, as determined in the diamond cell, was found to equal 4.09 + or - 0.6 C (kbar). The density of liquid RDX at its melting point was calculated from this slope to be approximately 1.63 gm/cu cm. Practical and theoretical considerations in using the diamond anvil cell to generate thermodynamic data on RDX are discussed.

  2. Thermodynamic and transport properties of cryogenic propellants and related fluids

    NASA Technical Reports Server (NTRS)

    Johnson, V. J.

    1973-01-01

    Significant advances have been made in recent years in the quality and range of thermophysical data for the cryogenic propellants, pressurants, and inertants. A review of recently completed and current data compilation projects for helium, hydrogen, argon, nitrogen, oxygen, fluorine, and methane is given together with recommended references for thermodynamic and transport property data tables for these fluids. Modern techniques in the plotting of thermodynamic charts from tabular data (or from functions such as the equation of state) have greatly improved their precision and value. A list of such charts is included.

  3. Thermodynamic properties and phase transitions in CO2 molecular clusters

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Flurchick, K.; Pan, R. P.; Chandrasekharan, V.

    1981-01-01

    The thermodynamic properties of (CO2)N molecular aggregates of size N between 2 and 13 have been investigated. These crystallites exhibit well defined orientational order-disorder rotational transitions accompanied by a structural transition into a plastic crystallite phase. In addition, they exhibit melting and disassociation transitions. It is shown that the interpretation of experimental data, based upon dimer properties, depends crucially on these results. Equilibrium structures and orientations are also given.

  4. The thermodynamic properties of organic oxygen compounds

    NASA Astrophysics Data System (ADS)

    Chirico, R. D.; Steele, W. V.; Hossenlopp, A.; Nguyen, A.; Archer, D. G.; Strube, M. M.

    1988-01-01

    The principles of group additivity are used to compare a series of cyclic hydrocarbons with the corresponding oxygen-containing analogs. The strengths and limitations of the group-additivity method are demonstrated and recommendations are made for measurements essential to the improvement of the accuracy of the predicted properties. The ideal-gas enthalpies of formation and ideal-gas entropies (which are used in combination to calculate Gibbs energies) are considered.

  5. Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

    PubMed Central

    Peng, Guowen; Yu, Limei

    2016-01-01

    Novel group quantitative structure-property relationship (QSPR) models on the thermodynamic properties of PBXTHs were presented, by the multiple linear regression (MLR) analysis method. Four thermodynamic properties were studied: the entropy (Sθ), the standard enthalpy of formation (ΔfHθ), the standard Gibbs energy of formation (ΔfGθ), and the relative standard Gibbs energy of formation (ΔRGθ). The results by the formula indicate that the calculated and predicted data in this study are in good agreement with those in literature and the deviation is within the experimental errors. To validate the estimation reliability for internal samples and the predictive ability for other samples, leave-one-out (LOO) cross validation (CV) and external validation were performed, and the results show that the models are satisfactory. PMID:26900689

  6. The structural, elastic and thermodynamic properties of thorium tetraboride

    NASA Astrophysics Data System (ADS)

    Aydin, Sezgin; Tatar, Aynur

    2011-04-01

    The structural, elastic and thermodynamic properties of thorium tetraboride (ThB 4) have been investigated by using first-principles plane-wave pseudopotential density functional theory with generalized gradient approximation. The behaviors of structural parameters under 0-70 GPa hydrostatic pressure are studied by means of Broyden, Fletcher, Goldfarb, and Shanno (BFGS) geometry optimization scheme. By using the stress-strain method, single crystal elastic constants are calculated to test the mechanical stability of the crystal structure and to determine mechanical properties such as bulk modulus at each pressure. However, in order to study the thermodynamic properties of ThB 4, the quasi-harmonic Debye model is used. Then, the dependencies of bulk modulus, heat capacities, thermal expansions, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range 0-70 GPa and temperature range 0-1500 K.

  7. Computational Models of Thermodynamic Properties of Uranium Nitride

    NASA Astrophysics Data System (ADS)

    Mei, Zhi-Gang; Stan, Marius

    2014-06-01

    The structural, elastic, electronic, phonon and thermodynamic properties of uranium nitride (UN) have been systematically studied by density functional theory (DFT) calculations. The calculated electronic band structure shows that UN is a metallic phase. The ground state structural and elastic properties predicted by DFT agree well with experiments. The thermodynamic properties of UN are studied by quasiharmonic approximation by including both lattice vibrational and thermal electronic contributions to free energies. The calculated enthalpy, entropy, Gibbs energy and heat capacity show an excellent agreement with experimental results. The thermal electronic contribution due to 5f electrons of U is found to be critical to describe the free energy of UN due to its metallic character.

  8. Thermodynamic properties by non-calorimetric methods. Final report

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Collier, W.B.; Strube, M.M.; Klots, T.D. |

    1992-12-31

    This research program provided a valuable complement to the experimental programs currently in progress at NIPER for the Advanced Research and Technology Development (AR and TD) and Advanced Exploration and Process Technology (AEPT) divisions of the Department of Energy. These experimental programs are focused on the calorimetric determination of thermodynamic properties of key polynuclear heteroatom-containing aromatic molecules. The project for the Office of Energy Research focused on the non-calorimetric determination of thermodynamic properties through the extension of existing correlation methodologies and through molecular spectroscopy with statistical mechanics. The paper discusses the following studies: Group-contribution approach for polycyclic aromatic hydrocarbons (naphthalene, phenanthrene, anthracene, pyrene, 3-methylphenanthrene, benzoquinolines, biphenyl/hydrogen system); Group-contribution approach for key monocyclic organic compounds; Molecular spectroscopy and statistical mechanics; and Thermophysical property correlations.

  9. Thermodynamic properties of solid palladium-silver alloys and other alloys are investigated by torsion-effusion technique

    NASA Technical Reports Server (NTRS)

    Myles, K. M.

    1967-01-01

    Vapor pressure data obtained by the torsion-effusion method provides the thermodynamic properties of several transition-metal alloy systems. The vapor pressure of silver over solid silver and over palladium-silver alloys was measured and the results were more accurate than those found previously by other techniques.

  10. Tables of thermodynamic properties of helium magnet coolant. Revision A

    SciTech Connect

    McAshan, M.

    1992-07-01

    The most complete treatment of the thermodynamic properties of helium at the present time is the monograph by McCarty: ``Thermodynamic Properties of Helium 4 from 2 to 1500 K at Pressures to 10{sup 8} Pa``, Robert D. McCarty, Journal of Physical and Chemical Reference Data, Vol. 2, page 923--1040 (1973). In this work the complete range of data on helium is examined and the P-V-T surface is described by an equation of state consisting of three functions P(r,T) covering different regions together with rules for making the transition from one region to another. From this thermodynamic compilation together with correlations of the transport properties of helium was published the well-known NBS Technical Note: ``Thermophysical Properties of Helium 4 from 2 to 1500 K with pressures to 1000 Atmospheres``, Robert D. McCarty, US Department of Commerce, National Bureau of Standards Technical Note 631 (1972). This is the standard reference for helium cryogenics. The NBS 631 tables cover a wide range of temperature and pressure, and as a consequence, the number of points tabulated in the region of the single phase coolant for the SSC magnets are relatively few. The present work sets out to cover the range of interest in more detail in a way that is consistent with NBS 631. This new table is essentially identical to the older one and can be used as an auxiliary to it.

  11. Tables of thermodynamic properties of helium magnet coolant

    SciTech Connect

    McAshan, M.

    1992-07-01

    The most complete treatment of the thermodynamic properties of helium at the present time is the monograph by McCarty: Thermodynamic Properties of Helium 4 from 2 to 1500 K at Pressures to 10{sup 8} Pa'', Robert D. McCarty, Journal of Physical and Chemical Reference Data, Vol. 2, page 923--1040 (1973). In this work the complete range of data on helium is examined and the P-V-T surface is described by an equation of state consisting of three functions P(r,T) covering different regions together with rules for making the transition from one region to another. From this thermodynamic compilation together with correlations of the transport properties of helium was published the well-known NBS Technical Note: Thermophysical Properties of Helium 4 from 2 to 1500 K with pressures to 1000 Atmospheres'', Robert D. McCarty, US Department of Commerce, National Bureau of Standards Technical Note 631 (1972). This is the standard reference for helium cryogenics. The NBS 631 tables cover a wide range of temperature and pressure, and as a consequence, the number of points tabulated in the region of the single phase coolant for the SSC magnets are relatively few. The present work sets out to cover the range of interest in more detail in a way that is consistent with NBS 631. This new table is essentially identical to the older one and can be used as an auxiliary to it.

  12. Tables of thermodynamic properties of helium magnet coolant, revision A

    NASA Astrophysics Data System (ADS)

    McAshan, M.

    1992-07-01

    The most complete treatment of the thermodynamic properties of helium at the present time is the monograph by McCarty: 'Thermodynamic Properties of Helium 4 from 2 to 1500 K at Pressures to 10(exp 8) Pa', Robert D. McCarty, Journal of Physical and Chemical Reference Data, Vol. 2, page 923-1040 (1973). In this work the complete range of data on helium is examined and the P-V-T surface is described by an equation of state consisting of three functions P(r,T) covering different regions together with rules for making the transition from one region to another. From this thermodynamic compilation together with correlations of the transport properties of helium was published the well-known NBS Technical Note: 'Thermophysical Properties of Helium 4 from 2 to 1500 K with pressures to 1000 Atmospheres', Robert D. McCarty, US Department of Commerce, National Bureau of Standards Technical Note 631 (1972). This is the standard reference for helium cryogenics. The NBS 631 tables cover a wide range of temperature and pressure, and as a consequence, the number of points tabulated in the region of the single phase coolant for the SSC magnets are relatively few. The present work sets out to cover the range of interest in more detail in a way that is consistent with NBS 631. This new table is essentially identical to the older one and can be used as an auxiliary to it.

  13. Thermodynamic properties of fluids from Fluctuation Solution Theory

    SciTech Connect

    O'Connell, J.P.

    1990-01-01

    Fluctuation Theory develops exact relations between integrals of molecular correlation functions and concentration derivatives of pressure and chemical potential. These quantities can be usefully correlated, particularly for mechanical and thermal properties of pure and mixed dense fluids and for activities of strongly nonideal liquid solutions. The expressions yield unique formulae for the desirable thermodynamic properties of activity and density. The molecular theory origins of the flucuation properties, their behavior for systems of technical interest and some of their successful correlations will be described. Suggestions for fruitful directions will be suggested.

  14. Thermodynamic properties of fluids from Fluctuation Solution Theory

    SciTech Connect

    O`Connell, J.P.

    1990-12-31

    Fluctuation Theory develops exact relations between integrals of molecular correlation functions and concentration derivatives of pressure and chemical potential. These quantities can be usefully correlated, particularly for mechanical and thermal properties of pure and mixed dense fluids and for activities of strongly nonideal liquid solutions. The expressions yield unique formulae for the desirable thermodynamic properties of activity and density. The molecular theory origins of the flucuation properties, their behavior for systems of technical interest and some of their successful correlations will be described. Suggestions for fruitful directions will be suggested.

  15. Computer codes for the evaluation of thermodynamic properties, transport properties, and equilibrium constants of an 11-species air model

    NASA Technical Reports Server (NTRS)

    Thompson, Richard A.; Lee, Kam-Pui; Gupta, Roop N.

    1990-01-01

    The computer codes developed provide data to 30000 K for the thermodynamic and transport properties of individual species and reaction rates for the prominent reactions occurring in an 11-species nonequilibrium air model. These properties and the reaction-rate data are computed through the use of curve-fit relations which are functions of temperature (and number density for the equilibrium constant). The curve fits were made using the most accurate data believed available. A detailed review and discussion of the sources and accuracy of the curve-fitted data used herein are given in NASA RP 1232.

  16. SPECIES - EVALUATING THERMODYNAMIC PROPERTIES, TRANSPORT PROPERTIES & EQUILIBRIUM CONSTANTS OF AN 11-SPECIES AIR MODEL

    NASA Technical Reports Server (NTRS)

    Thompson, R. A.

    1994-01-01

    Accurate numerical prediction of high-temperature, chemically reacting flowfields requires a knowledge of the physical properties and reaction kinetics for the species involved in the reacting gas mixture. Assuming an 11-species air model at temperatures below 30,000 degrees Kelvin, SPECIES (Computer Codes for the Evaluation of Thermodynamic Properties, Transport Properties, and Equilibrium Constants of an 11-Species Air Model) computes values for the species thermodynamic and transport properties, diffusion coefficients and collision cross sections for any combination of the eleven species, and reaction rates for the twenty reactions normally occurring. The species represented in the model are diatomic nitrogen, diatomic oxygen, atomic nitrogen, atomic oxygen, nitric oxide, ionized nitric oxide, the free electron, ionized atomic nitrogen, ionized atomic oxygen, ionized diatomic nitrogen, and ionized diatomic oxygen. Sixteen subroutines compute the following properties for both a single species, interaction pair, or reaction, and an array of all species, pairs, or reactions: species specific heat and static enthalpy, species viscosity, species frozen thermal conductivity, diffusion coefficient, collision cross section (OMEGA 1,1), collision cross section (OMEGA 2,2), collision cross section ratio, and equilibrium constant. The program uses least squares polynomial curve-fits of the most accurate data believed available to provide the requested values more quickly than is possible with table look-up methods. The subroutines for computing transport coefficients and collision cross sections use additional code to correct for any electron pressure when working with ionic species. SPECIES was developed on a SUN 3/280 computer running the SunOS 3.5 operating system. It is written in standard FORTRAN 77 for use on any machine, and requires roughly 92K memory. The standard distribution medium for SPECIES is a 5.25 inch 360K MS-DOS format diskette. The contents of the

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

    SciTech Connect

    Shvab, I.; Sadus, Richard J.

    2014-03-14

    Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298–650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methane concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions.

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

    PubMed

    Shvab, I; Sadus, Richard J

    2014-03-14

    Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298-650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methane concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions. PMID:24628180

  19. Predictive study of thermodynamic properties of GeC

    NASA Astrophysics Data System (ADS)

    Sekkal, W.; Zaoui, A.

    2002-03-01

    We present in this paper a molecular dynamics simulation of structural and thermodynamic properties of the hypothetical IV-IV compound GeC in the zinc-blende structure. This study is performed with the use of the well-tested Tersoff potential. Various physical quantities including elastic constants, Debye temperature, thermal expansion coefficient, heat capacity, and Grüneisen parameter are predicted. The comparison with the corresponding results for SiC is also discussed.

  20. Coefficients for calculating thermodynamic and transport properties of individual species

    NASA Technical Reports Server (NTRS)

    Mcbride, Bonnie J.; Gordon, Sanford; Reno, Martin A.

    1993-01-01

    Libraries of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients. Values of C(sup 0)(sub p)(T), H(sup 0)(T), and S(sup 0)(T) are available for 1130 solid, liquid, and gaseous species. Viscosity and thermal conductivity data are given for 155 gases. The original C(sup 0)(sub p)(T) values were fit to a fourth-order polynomial with integration constants for H(sup 0)(T) and S(sup 0)(T). For each species the integration constant for H(sup 0)(T) includes the heat of formation. Transport properties have a different functional form. The temperature range for most of the data is 300 to 5000 K, although some of the newer thermodynamic data have a range of 200 to 6000 K. Because the species are mainly possible products of reaction, the data are useful for chemical equilibrium and kinetics computer codes. Much of the data has been distributed for several years with the NASA Lewis equilibrium program CET89. The thermodynamic properties of the reference elements were updated along with about 175 species that involve the elements carbon, hydrogen, oxygen, and nitrogen. These sets of data will be distributed with the NASA Lewis personal computer program for calculating chemical equilibria, CETPC.

  1. A thermodynamic approach to obtain materials properties for engineering applications

    NASA Technical Reports Server (NTRS)

    Chang, Y. Austin

    1993-01-01

    With the ever increases in the capabilities of computers for numerical computations, we are on the verge of using these tools to model manufacturing processes for improving the efficiency of these processes as well as the quality of the products. One such process is casting for the production of metals. However, in order to model metal casting processes in a meaningful way it is essential to have the basic properties of these materials in their molten state, solid state as well as in the mixed state of solid and liquid. Some of the properties needed may be considered as intrinsic such as the density, heat capacity or enthalpy of freezing of a pure metal, while others are not. For instance, the enthalpy of solidification of an alloy is not a defined thermodynamic quantity. Its value depends on the micro-segregation of the phases during the course of solidification. The objective of the present study is to present a thermodynamic approach to obtain some of the intrinsic properties and combining thermodynamics with kinetic models to estimate such quantities as the enthalpy of solidification of an alloy.

  2. Mixed 2D molecular systems: Mechanic, thermodynamic and dielectric properties

    NASA Astrophysics Data System (ADS)

    Beňo, Juraj; Weis, Martin; Dobročka, Edmund; Haško, Daniel

    2008-08-01

    Study of Langmuir monolayers consisting of stearic acid (SA) and dipalmitoylphosphatidylcholine (DPPC) molecules was done by surface pressure-area isotherms ( π- A), the Maxwell displacement current (MDC) measurement, X-ray reflectivity (XRR) and atomic force microscopy (AFM) to investigate the selected mechanic, thermodynamic and dielectric properties based on orientational structure of monolayers. On the base of π- A isotherms analysis we explain the creation of stable structures and found optimal monolayer composition. The dielectric properties represented by MDC generated monolayers were analyzed in terms of excess dipole moment, proposing the effect of dipole-dipole interaction. XRR and AFM results illustrate deposited film structure and molecular ordering.

  3. Thermodynamic properties of magnetic strings on a square lattice

    NASA Astrophysics Data System (ADS)

    Mol, Lucas; Oliveira, Denis Da Mata; Bachmann, Michael

    2015-03-01

    In the last years, spin ice systems have increasingly attracted attention by the scientific community, mainly due to the appearance of collective excitations that behave as magnetic monopole like particles. In these systems, geometrical frustration induces the appearance of degenerated ground states characterized by a local energy minimization rule, the ice rule. Violations of this rule were shown to behave like magnetic monopoles connected by a string of dipoles that carries the magnetic flux from one monopole to the other. In order to obtain a deeper knowledge about the behavior of these excitations we study the thermodynamics of a kind of magnetic polymer formed by a chain of magnetic dipoles in a square lattice. This system is expected to capture the main properties of monopole-string excitations in the artificial square spin ice. It has been found recently that in this geometry the monopoles are confined, but the effective string tension is reduced by entropic effects. To obtain the thermodynamic properties of the strings we have exactly enumerated all possible string configurations of a given length and used standard statistical mechanics analysis to calculate thermodynamic quantities. We show that the low-temperature behavior is governed by strings that satisfy ice rules. Financial support from FAPEMIG and CNPq (Brazilian agencies) are gratefully acknowledged.

  4. The VLab repository of thermodynamics and thermoelastic properties of minerals

    NASA Astrophysics Data System (ADS)

    Da Silveira, P. R.; Sarkar, K.; Wentzcovitch, R. M.; Shukla, G.; Lindemann, W.; Wu, Z.

    2015-12-01

    Thermodynamics and thermoelastic properties of minerals at planetary interior conditions are essential as input for geodynamics simulations and for interpretation of seismic tomography models. Precise experimental determination of these properties at such extreme conditions is very challenging. Therefore, ab initio calculations play an essential role in this context, but at the cost of great computational effort and memory use. Setting up a widely accessible and versatile mineral physics database can relax unnecessary repetition of such computationally intensive calculations. Access to such data facilitates transactional interaction across fields and can advance more quickly insights about deep Earth processes. Hosted by the Minnesota Supercomputing Institute, the Virtual Laboratory for Earth and Planetary Materials (VLab) was designed to develop and promote the theory of planetary materials using distributed, high-throughput quantum calculations. VLab hosts an interactive database of thermodynamics and thermoelastic properties or minerals computed by ab initio. Such properties can be obtained according to user's preference. The database is accompanied by interactive visualization tools, allowing users to repeat and build upon previously published results. Using VLab2015, we have evaluated thermoelastic properties, such as elastic coefficients (Cij), Voigt, Reuss, and Voigt-Reuss-Hill aggregate averages for bulk (K) and shear modulus (G), shear wave velocity (VS), longitudinal wave velocity (Vp), and bulk sound velocity (V0) for several important minerals. Developed web services are general and can be used for crystals of any symmetry. Results can be tabulated, plotted, or downloaded from the VLab website according to user's preference.

  5. Thermodynamic Properties of Eutectic Silumins Doped by Transition Metals

    NASA Astrophysics Data System (ADS)

    Kanibolotsky, D. S.; Stukalo, V. A.; Lisnyak, V. V.

    2004-05-01

    The thermodynamic properties of the liquid silumins (Al0.879Si0.121)1-xTrx, where Tr = Cu, Fe, Ni and Ti, have been measured, using the electromotive force method at 1040 K. It has been found that diluted solutions of Fe or Ni in eutectic silumins at Tr molar fractions of 0 < xFe ≤ 0.035 and 0 < xNi ≤ 0.027 are characterized by positive deviations from ideality for aluminium. However, the deviations become negative at increasing of the Tr concentration. However, molten silumins doped by Ti and Cu show negative deviations from Raoult's law for aluminium at the studied concentrations. Thermodynamic activity of Al in the silumins decreases in the sequence of Fe→Ni→Cu→Ti for the dopants.

  6. Simplified curve fits for the thermodynamic properties of equilibrium air

    NASA Technical Reports Server (NTRS)

    Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

    1987-01-01

    New, improved curve fits for the thermodynamic properties of equilibrium air have been developed. The curve fits are for pressure, speed of sound, temperature, entropy, enthalpy, density, and internal energy. These curve fits can be readily incorporated into new or existing computational fluid dynamics codes if real gas effects are desired. The curve fits are constructed from Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits. These improvements are due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25 000 K and densities from 10 to the -7 to 10 to the 3d power amagats.

  7. Properties And Coefficient Program For The Calculation Of Thermodynamic Data (PAC2)

    NASA Technical Reports Server (NTRS)

    Mcbride, B. J.

    1989-01-01

    Program calculates ideal gas thermodynamic properties for any species for which molecular constant data available, and offers user choice of methodologies for performing thermodynamic calculations. PAC2 updated to PAC4. Improvements include increased user friendliness and ability to extrapolate thermodynamic properties for gases to higher temperatures using Wilhoit's formulas.

  8. An EQT-cDFT approach to determine thermodynamic properties of confined fluids

    SciTech Connect

    Mashayak, S. Y.; Motevaselian, M. H.; Aluru, N. R.

    2015-06-28

    We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results.

  9. Pressure-Temperature Dependence of Thermodynamic Properties of Perovskite from First Principles

    NASA Astrophysics Data System (ADS)

    Abdollahi, Arash; Gholzan, Seyed Maghsoud

    2015-08-01

    First-principles calculations have been performed to obtain the thermodynamic properties of perovskite in a wide range of pressure (0 GPa to 30 GPa) and temperature (0 K to 1400 K). Calculations have been performed by using the pseudo-potential method within the generalized gradient approximation. Both pressure- and temperature-dependent thermodynamic properties including the bulk modulus, thermal expansion, thermal expansion coefficient, and the heat capacity at constant volume and constant pressure were calculated using three different approaches based on the quasi-harmonic Debye model: the Slater, Dugdale-MacDonald (DM), and Vaschenko-Zubarev (VZ) approaches. Also, empirical energy corrections are applied to the results of models to correct the systematic errors introduced by the functional. It is found that the VZ model provides more accurate estimates in comparison with the DM and Slater models, especially after an empirical energy correction. The results obtained from the VZ analysis on the corrected static energy show that this method can be used to determine the thermodynamic properties of compounds with reasonable accuracy.

  10. Thermodynamics and combustion modeling

    NASA Technical Reports Server (NTRS)

    Zeleznik, Frank J.

    1986-01-01

    Modeling fluid phase phenomena blends the conservation equations of continuum mechanics with the property equations of thermodynamics. The thermodynamic contribution becomes especially important when the phenomena involve chemical reactions as they do in combustion systems. The successful study of combustion processes requires (1) the availability of accurate thermodynamic properties for both the reactants and the products of reaction and (2) the computational capabilities to use the properties. A discussion is given of some aspects of the problem of estimating accurate thermodynamic properties both for reactants and products of reaction. Also, some examples of the use of thermodynamic properties for modeling chemically reacting systems are presented. These examples include one-dimensional flow systems and the internal combustion engine.

  11. Chemical and Thermodynamic Properties at High Temperatures: A Symposium

    NASA Technical Reports Server (NTRS)

    Walker, Raymond F.

    1961-01-01

    This book contains the program and all available abstracts of the 90' invited and contributed papers to be presented at the TUPAC Symposium on Chemical and Thermodynamic Properties at High Temperatures. The Symposium will be held in conjunction with the XVIIIth IUPAC Congress, Montreal, August 6 - 12, 1961. It has been organized, by the Subcommissions on Condensed States and on Gaseous States of the Commission on High Temperatures and Refractories and by the Subcommission on Experimental Thermodynamics of the Commission on Chemical Thermodynamics, acting in conjunction with the Organizing Committee of the IUPAC Congress. All inquiries concerning participation In the Symposium should be directed to: Secretary, XVIIIth International Congress of Pure and Applied Chemistry, National Research Council, Ottawa, 'Canada. Owing to the limited time and facilities available for the preparation and printing of the book, it has not been possible to refer the proofs of the abstracts to the authors for checking. Furthermore, it has not been possible to subject the manuscripts to a very thorough editorial examination. Some obvious errors in the manuscripts have been corrected; other errors undoubtedly have been introduced. Figures have been redrawn only when such a step was essential for reproduction purposes. Sincere apologies are offered to authors and readers for any errors which remain; however, in the circumstances neither the IUPAC Commissions who organized the Symposium, nor the U. S. Government Agencies who assisted in the preparation of this book can accept responsibility for the errors.

  12. Size dependence of surface thermodynamic properties of nanoparticles and its determination method by reaction rate constant

    NASA Astrophysics Data System (ADS)

    Li, Wenjiao; Xue, Yongqiang; Cui, Zixiang

    2016-08-01

    Surface thermodynamic properties are the fundamental properties of nanomaterials, and these properties depend on the size of nanoparticles. In this paper, relations of molar surface thermodynamic properties and surface heat capacity at constant pressure of nanoparticles with particle size were derived theoretically, and the method of obtaining the surface thermodynamic properties by reaction rate constant was put forward. The reaction of nano-MgO with sodium bisulfate solution was taken as a research system. The influence regularities of the particle size on the surface thermodynamic properties were discussed theoretically and experimentally, which show that the experimental regularities are in accordance with the corresponding theoretical relations. With the decreasing of nanoparticle size, the molar surface thermodynamic properties increase, while the surface heat capacity decreases (the absolute value increases). In addition, the surface thermodynamic properties are linearly related to the reciprocal of nanoparticle diameter, respectively.

  13. Thermodynamic properties of real gases and BWR equation of state

    NASA Astrophysics Data System (ADS)

    Vestfálová, Magda

    2015-05-01

    The fundamental base for the calculation of the thermodynamic properties of materials is thermal equation of state and dependence of some of the basic specific heat capacities on temperature. The dependence of the specific thermal capacity on the second independent variable (for example on the volume) it is already possible to deduce from the thermal equation of state. The aim of this paper is to assess the compliance values of specific heat capacity which was calculated using the BWR thermal equation of the state and experimentally obtained known values of specific heat capacity for the substance, whose characteristics are available in a wide range of state space.

  14. Spectroscopic and thermodynamic properties of L-ornithine monohydrochloride

    SciTech Connect

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

    2015-06-24

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

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

    SciTech Connect

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

    2014-01-15

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

  16. Thermodynamic properties of gases dissolved in electrolyte solutions.

    NASA Technical Reports Server (NTRS)

    Tiepel, E. W.; Gubbins, K. E.

    1973-01-01

    A method based on perturbation theory for mixtures is applied to the prediction of thermodynamic properties of gases dissolved in electrolyte solutions. The theory is compared with experimental data for the dependence of the solute activity coefficient on concentration, temperature, and pressure; calculations are included for partial molal enthalpy and volume of the dissolved gas. The theory is also compared with previous theories for salt effects and found to be superior. The calculations are best for salting-out systems. The qualitative feature of salting-in is predicted by the theory, but quantitative predictions are not satisfactory for such systems; this is attributed to approximations made in evaluating the perturbation terms.

  17. Anomalous thermodynamic properties of ice XVI and metastable hydrates

    NASA Astrophysics Data System (ADS)

    Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki

    2016-02-01

    A new ice polymorph, called ice XVI, has recently been discovered experimentally by extracting the guest molecules from Ne hydrate. The ice and its filled form (clathrate hydrate) have a unique network topology which results in several interesting properties. Here we provide a theoretical method to calculate thermodynamic properties of a semiopen system in equilibrium with guest gas and thus occupancy of the guest can be varied with temperature and pressure. Experimental observations such as the disappearance of negative thermal expansivity and contraction of the host lattice upon encaging guest molecules are well reproduced, and those behaviors are elucidated in terms of the free energy of cage occupation and its temperature and pressure dependence. We propose an application of the method for preparing ice XVI to create metastable clathrate hydrates having intriguing properties with much lower occupancy of guest molecules than that at equilibrium, which otherwise cannot form.

  18. Metastable Solution Thermodynamic Properties and Crystal Growth Kinetics

    NASA Technical Reports Server (NTRS)

    Kim, Soojin; Myerson, Allan S.

    1996-01-01

    The crystal growth rates of NH4H2PO4, KH2PO4, (NH4)2SO4, KAl(SO4)2 central dot 12H2O, NaCl, and glycine and the nucleation rates of KBr, KCl, NaBr central dot 2H2O, (NH4)2Cl, and (NH4)2SO4 were expressed in terms of the fundamental driving force of crystallization calculated from the activity of supersaturated solutions. The kinetic parameters were compared with those from the commonly used kinetic expression based on the concentration difference. From the viewpoint of thermodynamics, rate expressions based on the chemical potential difference provide accurate kinetic representation over a broad range of supersaturation. The rates estimated using the expression based on the concentration difference coincide with the true rates of crystallization only in the concentration range of low supersaturation and deviate from the true kinetics as the supersaturation increases.

  19. Highly efficient molecular simulation methods for evaluation of thermodynamic properties of crystalline phases

    NASA Astrophysics Data System (ADS)

    Moustafa, Sabry Gad Al-Hak Mohammad

    Molecular simulation (MS) methods (e.g. Monte Carlo (MC) and molecular dynamics (MD)) provide a reliable tool (especially at extreme conditions) to measure solid properties. However, measuring them accurately and efficiently (smallest uncertainty for a given time) using MS can be a big challenge especially with ab initio-type models. In addition, comparing with experimental results through extrapolating properties from finite size to the thermodynamic limit can be a critical obstacle. We first estimate the free energy (FE) of crystalline system of simple discontinuous potential, hard-spheres (HS), at its melting condition. Several approaches are explored to determine the most efficient route. The comparison study shows a considerable improvement in efficiency over the standard MS methods that are known for solid phases. In addition, we were able to accurately extrapolate to the thermodynamic limit using relatively small system sizes. Although the method is applied to HS model, it is readily extended to more complex hard-body potentials, such as hard tetrahedra. The harmonic approximation of the potential energy surface is usually an accurate model (especially at low temperature and large density) to describe many realistic solid phases. In addition, since the analysis is done numerically the method is relatively cheap. Here, we apply lattice dynamics (LD) techniques to get the FE of clathrate hydrates structures. Rigid-bonds model is assumed to describe water molecules; this, however, requires additional orientation degree-of-freedom in order to specify each molecule. However, we were able to efficiently avoid using those degrees of freedom through a mathematical transformation that only uses the atomic coordinates of water molecules. In addition, the proton-disorder nature of hydrate water networks adds extra complexity to the problem, especially when extrapolating to the thermodynamic limit is needed. The finite-size effects of the proton disorder contribution is

  20. Thermodynamic and kinetic properties of some diatomic gases

    NASA Astrophysics Data System (ADS)

    Holbrook, Robert Thomas, III

    1997-11-01

    In this work, the thermodynamic and kinetic properties of some diatomic gases are calculated and analyzed. In chapter 1, the partition functions of the species composing a dissociating and ionizing iodine vapor, specifically those for homonuclear diatomic 127I127I molecules, 127I atoms, 127I+ ions, and free electrons, are calculated. These partition functions are subsequently used in statistical mass action equations to determine the local thermal equilibrium dissociation degree a and the ionization degree φ of the iodine vapor over the temperature range 700 <= T/ /le 12000 K for total atomic number densities nA = 1014, 1016, 1018, and 1020 cm-3. With the equilibrium composition of the iodine vapor so specified and the partition functions, the thermodynamic properties of the iodine vapor are calculated for 700 <= T/ /le 12000 K from statistical thermodynamic equations for the four values of the total number density. In chapter 2, the statistical-mechanical treatment is extended to the more complicated cases of gas systems based on the rare earth halide molecules, DyF, HoF, and TmF. Such systems are composed of seven different species: LnF and F2 molecules (Ln≡Dy, Ho, and Tm), LnF+ molecular ions, Ln and F atoms, LnF+ atomic ions, and free electrons. Once again, the partition functions are calculated for the various species and used in statistical expressions to determine the local thermal equilibrium compositions and thermodynamic properties of the LnF-based gas mixtures for the temperature range 3000 <= T/ /le 9000 K and initial molecular number densities 1014, 1016, and 1018 cm-3. Finally, in chapter 3, the Monte Carlo trajectory method is used to study the probabilities P(Vr, b, v1, J1, v2, J2) for dissociation via collisions between two ground electronic state X1Σ(0g+) I2 molecules. The two molecules interact with an impact parameter b and a relative speed Vr. The incident molecule is in the vibrational-rotational state specified by the vibrational quantum

  1. Thermodynamic properties of pulverized coal during rapid heating devolatilization processes

    SciTech Connect

    Proscia, W.M.; Freihaut, J.D.; Rastogi, S.; Klinzing, G.E.

    1994-07-01

    The thermodynamic properties of coal under conditions of rapid heating have been determined using a combination of UTRC facilities including a proprietary rapid heating rate differential thermal analyzer (RHR-DTA), a microbomb calorimeter (MBC), an entrained flow reactor (EFR), an elemental analyzer (EA), and a FT-IR. The total heat of devolatilization, was measured for a HVA bituminous coal (PSOC 1451D, Pittsburgh No. 8) and a LV bituminous coal (PSOC 1516D, Lower Kittaning). For the HVA coal, the contributions of each of the following components to the overall heat of devolatilization were measured: the specific heat of coal/char during devolatilization, the heat of thermal decomposition of the coal, the specific heat capacity of tars, and the heat of vaporization of tars. Morphological characterization of coal and char samples was performed at the University of Pittsburgh using a PC-based image analysis system, BET apparatus, helium pcynometer, and mercury porosimeter. The bulk density, true density, CO{sub 2} surface area, pore volume distribution, and particle size distribution as a function of extent of reaction are reported for both the HVA and LV coal. Analyses of the data were performed to obtain the fractal dimension of the particles as well as estimates for the external surface area. The morphological data together with the thermodynamic data obtained in this investigation provides a complete database for a set of common, well characterized coal and char samples. This database can be used to improve the prediction of particle temperatures in coal devolatilization models. Such models are used both to obtain kinetic rates from fundamental studies and in predicting furnace performance with comprehensive coal combustion codes. Recommendations for heat capacity functions and heats of devolatilization for the HVA and LV coals are given. Results of sample particle temperature calculations using the recommended thermodynamic properties are provided.

  2. Improved relationships for the thermodynamic properties of carbon phases at detonation conditions

    NASA Astrophysics Data System (ADS)

    Stiel, L. I.; Baker, E. L.; Murphy, D. J.

    2014-05-01

    Accurate volumetric and heat capacity relationships have been developed for graphite and diamond carbon forms for use with the Jaguar thermochemical equilibrium program for the calculation of the detonation properties of explosives. Available experimental thermodynamic properties and Hugoniot values have been analyzed to establish the equations of state for the carbon phases. The diamond-graphite transition curve results from the equality of the chemical potentials of the phases. The resulting relationships are utilized to examine the actual phase behaviour of carbon under shock conditions. The existence of metastable carbon states is established by analyses of Hugoniot data for hydrocarbons and explosives at elevated temperatures and pressures. The accuracy of the resulting relationships is demonstrated by comparisons for several properties, including the Hugoniot behaviour of oxygen-deficient explosives at overdriven conditions.

  3. The effects of the size of nanocrystalline materials on their thermodynamic and mechanical properties

    PubMed Central

    2014-01-01

    This work has considered the intrinsic influence of bond energy on the macroscopic, thermodynamic, and mechanical properties of crystalline materials. A general criterion is proposed to evaluate the properties of nanocrystalline materials. The interrelation between the thermodynamic and mechanical properties of nanomaterials is presented and the relationship between the variation of these properties and the size of the nanomaterials is explained. The results of our work agree well with thermodynamics, molecular dynamics simulations, and experimental results. This method is of significance in investigating the size effects of nanomaterials and provides a new approach for studying their thermodynamic and mechanical properties. PMID:25288913

  4. Thermodynamic properties of non-conformal soft-sphere fluids with effective hard-sphere diameters.

    PubMed

    Rodríguez-López, Tonalli; del Río, Fernando

    2012-01-28

    In this work we study a set of soft-sphere systems characterised by a well-defined variation of their softness. These systems represent an extension of the repulsive Lennard-Jones potential widely used in statistical mechanics of fluids. This type of soft spheres is of interest because they represent quite accurately the effective intermolecular repulsion in fluid substances and also because they exhibit interesting properties. The thermodynamics of the soft-sphere fluids is obtained via an effective hard-sphere diameter approach that leads to a compact and accurate equation of state. The virial coefficients of soft spheres are shown to follow quite simple relationships that are incorporated into the equation of state. The approach followed exhibits the rescaling of the density that produces a unique equation for all systems and temperatures. The scaling is carried through to the level of the structure of the fluids. PMID:22158949

  5. Thermodynamic properties of small aggregates of rare-gas atoms

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Kaelberer, J.

    1975-01-01

    The present work reports on the equilibrium thermodynamic properties of small clusters of xenon, krypton, and argon atoms, determined from a biased random-walk Monte Carlo procedure. Cluster sizes ranged from 3 to 13 atoms. Each cluster was found to have an abrupt liquid-gas phase transition at a temperature much less than for the bulk material. An abrupt solid-liquid transition is observed for thirteen- and eleven-particle clusters. For cluster sizes smaller than 11, a gradual transition from solid to liquid occurred over a fairly broad range of temperatures. Distribution of number of bond lengths as a function of bond length was calculated for several systems at various temperatures. The effects of box boundary conditions are discussed. Results show the importance of a correct description of boundary conditions. A surprising result is the slow rate at which system properties approach bulk behavior as cluster size is increased.

  6. Thermodynamic properties of chlorite and berthierine derived from calorimetric measurements

    NASA Astrophysics Data System (ADS)

    Blanc, Philippe; Gailhanou, Hélène; Rogez, Jacques; Mikaelian, Georges; Kawaji, Hitoshi; Warmont, Fabienne; Gaboreau, Stéphane; Grangeon, Sylvain; Grenèche, Jean-Marc; Vieillard, Philippe; Fialips, Claire I.; Giffaut, Eric; Gaucher, Eric C.; Claret, F.

    2014-09-01

    In the context of the deep waste disposal, we have investigated the respective stabilities of two iron-bearing clay minerals: berthierine ISGS from Illinois [USA; (Al0.975FeIII0.182FeII1.422Mg0.157Li0.035Mn0.002)(Si1.332Al0.668)O5(OH)4] and chlorite CCa-2 from Flagstaff Hill, California [USA; (Si2.633Al1.367)(Al1.116FeIII0.215Mg2.952FeII1.712Mn0.012Ca0.011)O10(OH)8]. For berthierine, the complete thermodynamic dataset was determined at 1 bar and from 2 to 310 K, using calorimetric methods. The standard enthalpies of formation were obtained by solution-reaction calorimetry at 298.15 K, and the heat capacities were measured by heat-pulse calorimetry. For chlorite, the standard enthalpy of formation is measured by solution-reaction calorimetry at 298.15 K. This is completing the entropy and heat capacity obtained previously by Gailhanou et al. (Geochim Cosmochim Acta 73:4738-4749, 2009) between 2 and 520 K, by using low-temperature adiabatic calorimetry and differential scanning calorimetry. For both minerals, the standard entropies and the Gibbs free energies of formation at 298.15 K were then calculated. An assessment of the measured properties could be carried out with respect to literature data. Eventually, the thermodynamic dataset allowed realizing theoretical calculations concerning the berthierine to chlorite transition. The latter showed that, from a thermodynamic viewpoint, the main factor controlling this transition is probably the composition of the berthierine and chlorite minerals and the nature of the secondary minerals rather than temperature.

  7. The thermodynamic properties of 2-aminobiphenyl (an intermediate in the carbazole/hydrogen reaction network)

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.

    1990-12-01

    Catalytic hydrodenitrogenation (HDN) is a key step in upgrading processes for conversion of heavy petroleum, shale oil, tar sands, and the products of the liquefaction of coal to economically viable products. This research program provides accurate experimental thermochemical and thermophysical properties for key organic nitrogen-containing compounds present in the range of alternative feedstocks, and applies the experimental information to thermodynamic analyses of key HDN reaction networks. This report is the first in a series that will lead to an analysis of a three-ring HDN system; the carbazole/hydrogen reaction network. 2-Aminobiphenyl is the initial intermediate in the HDN pathway for carbazole, which consumes the least hydrogen possible. Measurements leading to the calculation of the ideal-gas thermodynamic properties for 2-aminobiphenyl are reported. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for selected temperatures between 298.15 K and 820 K. The critical temperature and critical density were determined for 2-aminobiphenyl with the d.s.c., and the critical pressure was derived. The Gibbs energies of formation are used in thermodynamic calculations to compare the feasibility of the initial hydrogenolysis step in the carbazole/H{sub 2} network with that of its hydrocarbon and oxygen-containing analogous; i.e., fluorene/H{sub 2} and dibenzofuran/H{sub 2}. Results of the thermodynamic calculations are compared with those of batch-reaction studies reported in the literature. 57 refs., 8 figs., 18 tabs.

  8. Computer program for calculation of thermodynamic and transport properties of complex chemical systems

    NASA Technical Reports Server (NTRS)

    Svehla, R. A.; Mcbride, B. J.

    1973-01-01

    Program performs calculations such as chemical equilibrium for assigned thermodynamic states, theoretical rocket performance for both equilibrium and frozen compositions during expansion, incident and reflected shock properties, and Chapman-Jouget detonation properties. Features include simplicity of input and storage of all thermodynamic and transport property data on master tape.

  9. Simplified curve fits for the thermodynamic properties of equilibrium air

    NASA Technical Reports Server (NTRS)

    Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

    1986-01-01

    New improved curve fits for the thermodynamic properties of equilibrium air were developed. The curve fits are for p = p(e,rho), a = a(e,rho), T = T(e,rho), s = s(e,rho), T = T(p,rho), h = h(p,rho), rho = rho(p,s), e = e(p,s) and a = a(p,s). These curve fits can be readily incorporated into new or existing Computational Fluid Dynamics (CFD) codes if real-gas effects are desired. The curve fits were constructed using Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits appearing in NASA CR-2470. These improvements were due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25,000 K and densities from 10 to the minus 7th to 100 amagats (rho/rho sub 0).

  10. The thermodynamic properties of 2,3-benzothiophene

    SciTech Connect

    Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Steele, W.V.

    1991-01-01

    Upgrading of heavy fossil fuels is normally done by hydrotreating in the presence of catalysts at 5 to 15 MPa pressure of hydrogen and 575 to 700 K. The efficient use of expensive hydrogen in this process is essential to the economic viability of alternative fuel sources (heavy petroleum, tar sands, shale oil, and the products of the liquefaction of coal). 2,3-Benzothiophene is widely used as a model compound in catalyst-comparison and kinetic studies of the hydrodesulfurization (HDS) mechanism. To perform a thermodynamic analysis of the 2,3-benzothiophene/hydrogen reaction network at the process temperatures, Gibbs energies of reaction at those high temperatures are required for the molecules involved. Measurements leading to the calculation of the ideal-gas thermodynamic properties for 2,3-benzothiophene are reported. Experimental methods included adiabatic heat-capacity calorimetry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). The critical temperature and critical density were determined with the d.s.c., and the critical pressure was derived. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for selected temperatures between 260 K and 750 K. These values were derived by combining the reported measurements with values published previously for the enthalpy of combustion, the enthalpy of fusion, and the absolute entropy and enthalpy of the liquid at the triple-point temperature. Measured and derived quantities were compared with available literature values. 55 refs., 6 figs., 13 tabs.

  11. Non-BCS thermodynamic properties of H2 S superconductor

    NASA Astrophysics Data System (ADS)

    Durajski, Artur P.; Szcze&şacute; niak, Radosław; Li, Yinwei

    2015-08-01

    The present paper determines the thermodynamic properties of the superconducting state in the H2S compound. The values of the pressure from 130 GPa to 180 GPa were taken into consideration. The calculations were performed in the framework of the Eliashberg formalism. In the first step, the experimental course of the dependence of the critical temperature on the pressure was reproduced: TC ∈ < 31, 88 > K, whereas the Coulomb pseudopotential equal to 0.15 was adopted. Next, the following quantities were calculated: the order parameter at the temperature of zero Kelvin (Δ (0)), the specific heat jump at the critical temperature (ΔC (TC) ≡CS (TC) -CN (TC)), and the thermodynamic critical field (HC (0)). It was found that the values of the dimensionless ratios: RΔ ≡ 2 Δ (0) /kBTC , RC ≡ ΔC(TC) /CN (TC) , and RH ≡TCCN (TC) / HC2(0) deviate from the predictions of the BCS theory: RΔ ∈ < 3.64, 4.16 > , RC ∈ < 1.59, 2.24 > , and RH ∈ < 0.144, 0.163 > . Generalizing the results on the whole family of the HnS -type compounds, it was shown that the maximum value of the critical temperature can be equal to ˜290 K, while RΔ,RC and RH adopt the following values: 6.53, 3.99, and 0.093, respectively.

  12. The thermodynamic properties of hydrated -Al2O3 nanoparticles

    SciTech Connect

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

    2013-01-01

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

  13. On the thermodynamic properties of thermal plasma in the flame kernel of hydrocarbon/air premixed gases

    NASA Astrophysics Data System (ADS)

    Askari, Omid; Beretta, Gian Paolo; Eisazadeh-Far, Kian; Metghalchi, Hameed

    2016-07-01

    Thermodynamic properties of hydrocarbon/air plasma mixtures at ultra-high temperatures must be precisely calculated due to important influence on the flame kernel formation and propagation in combusting flows and spark discharge applications. A new algorithm based on the complete chemical equilibrium assumption is developed to calculate the ultra-high temperature plasma composition and thermodynamic properties, including enthalpy, entropy, Gibbs free energy, specific heat at constant pressure, specific heat ratio, speed of sound, mean molar mass, and degree of ionization. The method is applied to compute the thermodynamic properties of H2/air and CH4/air plasma mixtures for different temperatures (1000-100 000 K), different pressures (10-6-100 atm), and different fuel/air equivalence ratios within flammability limit. In calculating the individual thermodynamic properties of the atomic species needed to compute the complete equilibrium composition, the Debye-Huckel cutoff criterion has been used for terminating the series expression of the electronic partition function so as to capture the reduction of the ionization potential due to pressure and the intense connection between the electronic partition function and the thermodynamic properties of the atomic species and the number of energy levels taken into account. Partition functions have been calculated using tabulated data for available atomic energy levels. The Rydberg and Ritz extrapolation and interpolation laws have been used for energy levels which are not observed. The calculated plasma properties are then presented as functions of temperature, pressure and equivalence ratio, in terms of a new set of thermodynamically self-consistent correlations that are shown to provide very accurate fits suitable for efficient use in CFD simulations. Comparisons with existing data for air plasma show excellent agreement.

  14. Instrumentation for Measuring Thermodynamic Properties of Rare-Earth Compounds

    NASA Astrophysics Data System (ADS)

    Urbina, Ulises I.; Thompson, Jonathon; Ho, Pei-Chun

    2010-03-01

    Current models on some Rare-Earth compounds cannot fully account for their strongly correlated electron behavior, which give rise to phenomenon such as unconventional superconductivity, heavy Fermion, and quantum critical behavior. The specific heat, thermopower, and thermal conductivity measurements give important thermodynamic properties, such as effective electronic mass, stiffness of the lattice (Debye temperature), entropy, density of states of charge carriers, and phase transitions which are crucial in characterizing these materials of interest in our laboratory. A calorimeter and a thermopower-thermal conductivity probe, which are using a modified relaxation method and standard steady-state heat flow technique, respectively, are constructed for the above purpose. Detailed schematic diagram and operating principles will be discussed in the report.

  15. Thermodynamic properties derived from the free volume model of liquids

    NASA Technical Reports Server (NTRS)

    Miller, R. I.

    1974-01-01

    An equation of state and expressions for the isothermal compressibility, thermal expansion coefficient, heat capacity, and entropy of liquids have been derived from the free volume model partition function suggested by Turnbull. The simple definition of the free volume is used, and it is assumed that the specific volume is directly related to the cube of the intermolecular separation by a proportionality factor which is found to be a function of temperature and pressure as well as specific volume. When values of the proportionality factor are calculated from experimental data for real liquids, it is found to be approximately constant over ranges of temperature and pressure which correspond to the dense liquid phase. This result provides a single-parameter method for calculating dense liquid thermodynamic properties and is consistent with the fact that the free volume model is designed to describe liquids near the solidification point.

  16. Thermodynamic properties of the magnetized Coulomb crystal lattices

    NASA Astrophysics Data System (ADS)

    Kozhberov, A. A.

    2016-08-01

    It is thought that Coulomb crystals of ions with hexagonal close-packed lattice may form in the crust of strongly-magnetized neutron stars (magnetars). In this work we are trying to verify this prediction assuming that the direction of the magnetic field corresponds to the minimum of the zero-point energy. We also continue a detailed study of vibration modes and thermodynamic properties of magnetized Coulomb crystals in a wide range of temperatures and magnetic fields. It is demonstrated that the total Helmholtz free energy of the body-centered cubic Coulomb crystal is always lower than that of the Coulomb crystal with hexagonal close-packed or face-centered cubic lattice, which casts doubt on the hypothesis above.

  17. Thermodynamic properties of Rashba spin-orbit-coupled Fermi gas

    NASA Astrophysics Data System (ADS)

    Zheng, Zhen; Pu, Han; Zou, Xubo; Guo, Guangcan

    2014-12-01

    We investigate the thermodynamic properties of a superfluid Fermi gas subject to Rashba spin-orbit coupling and effective Zeeman field. We adopt a T -matrix scheme that takes beyond-mean-field effects, which are important for strongly interacting systems, into account. We focus on the calculation of two important quantities: the superfluid transition temperature and the isothermal compressibility. Our calculation shows very distinct influences of the out-of-plane and the in-plane Zeeman fields on the Fermi gas. We also confirm that the in-plane Zeeman field induces a Fulde-Ferrell superfluid below the critical temperature and an exotic finite-momentum pseudogap phase above the critical temperature.

  18. Ab initio calculation of thermodynamic properties of silicon

    NASA Astrophysics Data System (ADS)

    Wei, Siqing; Li, Changlin; Chou, M. Y.

    1994-11-01

    We present a fully ab initio calculation of the thermodynamic properties for silicon within the quasiharmonic approximation, making use of volume-dependent phonon frequencies obtained from pseudopotential local-density calculations. The temperature dependence of the thermal-expansion coefficient, specific heat (at constant volume), and other related quantities are studied. We confirm that the thermal-expansion coefficient behaves differently in three temperature regions: positive for temperature below 15 K, negative between 15 and 125 K, and positive again above 125 K. This finding agrees with experiment. The abnormal (negative) thermal-expansion coefficient at low temperatures is explained through a detailed study of mode Grüneisen parameters. Both specific-heat and thermal-expansion-coefficient values calculated are in excellent agreement with experiment up to a few hundred kelvin.

  19. Note on electrical and thermodynamic properties of isolated horizons

    NASA Astrophysics Data System (ADS)

    Chen, Gerui; Wu, Xiaoning; Gao, Sijie

    2015-03-01

    The electrical laws and Carnot cycle of isolated horizons (IH) are investigated in this paper. We establish Ohm's law and Joule's law of isolated horizons and find that the conceptual picture of black holes (membrane paradigm) can also apply to this kind of quasilocal black holes. We also investigate the geometrical properties near nonrotating IHs and find that under the first-order approximation of r , there exist a Killing vector ∂∂u/ and a Hamiltonian conjugate to it, so this vector can be thought to be a physical observer. We calculate the energy as measured at infinity of a particle at rest outside a nonrotating IH, and we use this result to construct a reversible Carnot cycle with the isolated horizon as a cold reservoir, which confirms the thermodynamic nature of isolated horizons.

  20. ms2: A molecular simulation tool for thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran

    2011-11-01

    This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures described by rigid molecular models on the basis of the grand equilibrium method. Furthermore, it is capable of sampling various classical ensembles and yields numerous thermodynamic properties. To evaluate the chemical potential, Widom's test molecule method and gradual insertion are implemented. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism. ms2 is designed to meet the requirements of academia and industry, particularly achieving short response times and straightforward handling. It is written in Fortran90 and optimized for a fast execution on a broad range of computer architectures, spanning from single processor PCs over PC-clusters and vector computers to high-end parallel machines. The standard Message Passing Interface (MPI) is used for parallelization and ms2 is therefore easily portable to different computing platforms. Feature tools facilitate the interaction with the code and the interpretation of input and output files. The accuracy and reliability of ms2 has been shown for a large variety of fluids in preceding work. Program summaryProgram title:ms2 Catalogue identifier: AEJF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Special Licence supplied by the authors No. of lines in distributed program, including test data, etc.: 82 794 No. of bytes in distributed program, including test data, etc.: 793 705 Distribution format: tar.gz Programming language: Fortran90 Computer: The

  1. Thermodynamic properties of the Group 1A elements

    SciTech Connect

    Alcock, C.B.; Itkin, V.P.; Chase, M.W.

    1994-05-01

    This review describes thermodynamic properties of condensed phases of the alkali metals, excluding francium for which the amount of information is too limited. The properties considered are: heat capacities from 0 to 1600 K, temperatures and enthalpies of fusion and martensitic transformation in Li and Na; discussion of the Debye temperature and electronic heat capacity coefficient at absolute zero temperature is also included. The paper is the second part of a series. Similar to previous assessment of the IIA group [93ALC/CHA], this paper considers original studies, especially with respect to factors which influence the accuracy and reliability of results. Recommendations derived from such analyses are compared with most advanced previous reviews made at the Institute for High Temperatures (Moscow) [70SHP/YAK], [82GUR] and the National Institute of Standards and Technology (Washington) [85JAN]. The properties of individual elements of the group are compared and suggestions are made for experimental studies which should improve poorly measured quantities. The review is supplemented by an IBM PC database which contains references, assessed data, brief description of studies and has facilities for fitting and plotting of data and for adding new information.

  2. Ideal gas thermodynamic properties for the phenyl, phenoxy, and o-biphenyl radicals

    NASA Technical Reports Server (NTRS)

    Burcat, A.; Zeleznik, F. J.; Mcbride, B. J.

    1985-01-01

    Ideal gas thermodynamic properties of the phenyl and o-biphenyl radicals, their deuterated analogs and the phenoxy radical were calculated to 5000 K using estimated vibrational frequencies and structures. The ideal gas thermodynamic properties of benzene, biphenyl, their deuterated analogs and phenyl were also calculated.

  3. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

    2015-09-01

    Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor-liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields Tc = 1.3128 ± 0.0016, ρc = 0.316 ± 0.004, and pc = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρt ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using rcut = 3.5σ yield Tc and pc that are higher by 0.2% and 1.4% than simulations with rcut = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that rcut = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various ranges of the

  4. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

    SciTech Connect

    Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

    2015-09-21

    Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T{sub c} = 1.3128 ± 0.0016, ρ{sub c} = 0.316 ± 0.004, and p{sub c} = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ{sub t} ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r{sub cut} = 3.5σ yield T{sub c} and p{sub c} that are higher by 0.2% and 1.4% than simulations with r{sub cut} = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r{sub cut} = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard

  5. DNS of transcritical turbulent boundary layers at supercritical pressures under abrupt variations in thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Kawai, Soshi

    2014-11-01

    In this talk, we first propose a numerical strategy that is robust and high-order accurate for enabling to simulate transcritical flows at supercritical pressures under abrupt variations in thermodynamic properties due to the real fluid effects. The method is based on introducing artificial density diffusion in a physically-consistent manner in order to capture the steep variation of thermodynamic properties in transcritical conditions robustly, while solving a pressure evolution equation to achieve pressure equilibrium at the transcritical interfaces. We then discuss the direct numerical simulation (DNS) of transcritical heated turbulent boundary layers on a zero-pressure-gradient flat plate at supercritical pressures. To the best of my knowledge, the present DNS is the first DNS of zero-pressure-gradient flat-plate transcritical turbulent boundary layer. The turbulent kinetic budget indicates that the compressibility effects (especially, pressure-dilatation correlation) are not negligible at the transcritical conditions even if the flow is subsonic. The unique and interesting interactions between the real fluid effects and wall turbulence, and their turbulence statistics, which have never been seen in the ideal-fluid turbulent boundary layers, are also discussed. This work was supported in part by Japan Society for the Promotion of Science (JSPS) Grant-in-Aid for Young Scientists (A) KAKENHI 26709066 and the JAXA International Top Young Fellowship Program.

  6. Thermodynamic properties and equations of state for Ag, Al, Au, Cu and MgO using a lattice vibrational method

    NASA Astrophysics Data System (ADS)

    Jacobs, M.; Schmid-Fetzer, R.

    2012-04-01

    A prerequisite for the determination of pressure in static high pressure measurements, such as in diamond anvil cells is the availability of accurate equations of state for reference materials. These materials serve as luminescence gauges or as X-ray gauges and equations of state for these materials serve as secondary pressure scales. Recently, successful progress has been made in the development of consistency between static, dynamic shock-wave and ultrasonic measurements of equations of state (e.g. Dewaele et al. Phys. Rev. B70, 094112, 2004, Dorogokupets and Oganov, Doklady Earth Sciences, 410, 1091-1095, 2006, Holzapfel, High Pressure Research 30, 372-394, 2010) allowing testing models to arrive at consistent thermodynamic descriptions for X-ray gauges. Apart from applications of metallic elements in high-pressure work, thermodynamic properties of metallic elements are also of mandatory interest in the field of metallurgy for studying phase equilibria of alloys, kinetics of phase transformation and diffusion related problems, requiring accurate thermodynamic properties in the low pressure regime. Our aim is to develop a thermodynamic data base for metallic alloy systems containing Ag, Al, Au, Cu, Fe, Ni, Pt, from which volume properties in P-T space can be predicted when it is coupled to vibrational models. This mandates the description of metallic elements as a first step aiming not only at consistency in the pressure scales for the elements, but also at accurate representations of thermodynamic properties in the low pressure regime commonly addressed in metallurgical applications. In previous works (e.g. Jacobs and de Jong, Geochim. Cosmochim. Acta, 71, 3630-3655, 2007, Jacobs and van den Berg, Phys. Earth Planet. Inter., 186, 36-48, 2011) it was demonstrated that a lattice vibrational framework based on Kieffer's model for the vibrational density of states, is suitable to construct a thermodynamic database for Earth mantle materials. Such a database aims at

  7. Electronic, mechanical, and thermodynamic properties of americium dioxide

    NASA Astrophysics Data System (ADS)

    Lu, Yong; Yang, Yu; Zheng, Fawei; Wang, Bao-Tian; Zhang, Ping

    2013-10-01

    By performing density functional theory (DFT) +U calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO2. It is found that the chemical bonding character in AmO2 is similar to that in PuO2, with smaller charge transfer and stronger covalent interactions between americium and oxygen atoms. The stress-strain relationship of AmO2 is examined along the three low-index directions, showing that the [1 0 0] and [1 1 1] directions are the strongest and weakest tensile directions, respectively, but the theoretical tensile strengths of AmO2 are smaller than those of PuO2. The phonon dispersion curves of AmO2 are calculated and the heat capacities as well as lattice expansion curve are subsequently determined. The lattice thermal conductivity of AmO2 is further evaluated and compared with attainable experiments. Our present work integrally reveals various physical properties of AmO2 and can be referenced for technological applications of AmO2 based materials.

  8. Thermodynamic properties and entropy scaling law for diffusivity in soft spheres

    NASA Astrophysics Data System (ADS)

    Pieprzyk, S.; Heyes, D. M.; Brańka, A. C.

    2014-07-01

    The purely repulsive soft-sphere system, where the interaction potential is inversely proportional to the pair separation raised to the power n, is considered. The Laplace transform technique is used to derive its thermodynamic properties in terms of the potential energy and its density derivative obtained from molecular dynamics simulations. The derived expressions provide an analytic framework with which to explore soft-sphere thermodynamics across the whole softness-density fluid domain. The trends in the isochoric and isobaric heat capacity, thermal expansion coefficient, isothermal and adiabatic bulk moduli, Grüneisen parameter, isothermal pressure, and the Joule-Thomson coefficient as a function of fluid density and potential softness are described using these formulas supplemented by the simulation-derived equation of state. At low densities a minimum in the isobaric heat capacity with density is found, which is a new feature for a purely repulsive pair interaction. The hard-sphere and n =3 limits are obtained, and the low density limit specified analytically for any n is discussed. The softness dependence of calculated quantities indicates freezing criteria based on features of the radial distribution function or derived functions of it are not expected to be universal. A new and accurate formula linking the self-diffusion coefficient to the excess entropy for the entire fluid softness-density domain is proposed, which incorporates the kinetic theory solution for the low density limit and an entropy-dependent function in an exponential form. The thermodynamic properties (or their derivatives), structural quantities, and diffusion coefficient indicate that three regions specified by a convex, concave, and intermediate density dependence can be expected as a function of n, with a narrow transition region within the range 5

  9. Influence of pressure derivative of partition function on thermodynamic properties of non-local thermodynamic equilibrium thermal plasma

    NASA Astrophysics Data System (ADS)

    Singh, Gurpreet; Sharma, Rohit; Singh, Kuldip

    2015-09-01

    Thermodynamic properties (compressibility coefficient Z γ , specific heat at constant volume c v , adiabatic coefficient γ a , isentropic coefficient γ i s e n , and sound speed c s ) of non-local thermodynamic equilibrium hydrogen thermal plasma have been investigated for different values of pressure and non-equilibrium parameter θ (=Te/Th) in the electron temperature range from 6000 K to 60 000 K. In order to estimate the influence of pressure derivative of partition function on thermodynamic properties, two cases have been considered: (a) in which pressure derivative of partition function is taken into account in the expressions and (b) without pressure derivative of partition function in their expressions. Here, the case (b) represents expressions already available in literature. It has been observed that the temperature from which pressure derivative of partition function starts influencing a given thermodynamic property increases with increase of pressure and non-equilibrium parameter θ. Thermodynamic property in the case (a) is always greater than its value in the case (b) for compressibility coefficient and specific heat at constant volume, whereas for adiabatic coefficient, isentropic coefficient, and sound speed, its value in the case (a) is always less than its value in the case (b). For a given value of θ, the relationship of compressibility coefficient with degree of ionization depends upon pressure in the case (a), whereas it is independent of pressure in the case (b). Relative deviation between the two cases shows that the influence of pressure derivative of partition function is significantly large and increases with the augmentation of pressure and θ for compressibility coefficient, specific heat at constant volume, and adiabatic coefficient, whereas for isentropic coefficient and sound speed, it is marginal even at high values of pressure and non-equilibrium parameter θ.

  10. Hydrogrossular (Katoite): Vibrational, Crystal-Chemical and Thermodynamic Properties

    NASA Astrophysics Data System (ADS)

    Dachs, E.; Geiger, C. A.

    2011-12-01

    There is great current interest in understanding interactions between H2O and its components and various Earth materials. Here, questions such as the bulk water content of the mantle, and what phases can incorporate OH- and in what concentrations come immediately to mind. In this regard, the hydrogarnet substitution (i.e., O4H4↔SiO4) has received special attention, because it is a verified mechanism for allowing the incorporation of OH- in garnet and possibly in other silicates as well. At relatively low temperatures there is complete solid solution between Ca3Al2Si3O12 and Ca3Al2O12H12. The latter, pure OH-containing end-member is termed katoite/hydrogrossular. Its crystal structure has been investigated by various workers using X-ray and neutron diffraction, including at high pressures. Little is known about its vibrational properties and its thermodynamic behavior is not fully understood. Thus, we studied the low temperature IR spectra and measured the heat capacity of katoite in order to investigate its vibrational, crystal-chemical and thermophysical properties. Katoite was synthesized hydrothermally in Au capsules at 250 °C and 3 kb water pressure. X-ray powder measurements show that about 98-99% katoite was obtained. Powder IR spectra were recorded between 298 K and 10 K. The spectra are considerably different in the high wavenumber region, where O-H stretching modes occur. At room temperature the IR-active O-H band located around 3662 cm-1 is broad and it narrows and shifts to higher wavenumbers and also develops structure below about 80 K. Concomitantly, additional weak intensity O-H bands located around 3600 cm-1 begin to appear and they become sharper and increase in intensity with further decreases in temperature. The spectra indicate that the vibrational behavior of individual OH groups and their collective interactions measurably affect the lattice dynamic (i.e. thermodynamic) behavior. The low temperature heat capacity behavior was investigated

  11. Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

    PubMed Central

    Rodriguez, Kenneth R.; Nanney, Warren A.; A. Maddux, Cassandra J.; Martínez, Hernán L.

    2014-01-01

    The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (nthermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of ΔHAB298 K or ΔGAB298 K (assembly of nanotubes from atoms) versus the chiral vector indexes n and m for any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications. PMID:25874156

  12. Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

    SciTech Connect

    Rodriguez, Kenneth R. Nanney, Warren A.; Maddux, Cassandra J.A.; Martínez, Hernán L.; Malone, Marvin A.; Coe, James V.

    2014-12-15

    The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (nthermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of ΔH{sub AB}{sup 298 K} or ΔG{sub AB}{sup 298 K} (assembly of nanotubes from atoms) versus the chiral vector indexes n and m for any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications.

  13. Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Rodriguez, Kenneth R.; Malone, Marvin A.; Nanney, Warren A.; A. Maddux, Cassandra J.; Coe, James V.; Martínez, Hernán L.

    2014-12-01

    The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (nthermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of Δ HAB 298 K or Δ GAB 298 K (assembly of nanotubes from atoms) versus the chiral vector indexes n and m for any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications.

  14. Thermodynamic properties of model CdTe/CdSe mixtures

    SciTech Connect

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

    2015-02-20

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

  15. Thermodynamic properties of model CdTe/CdSe mixtures

    DOE PAGESBeta

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

    2015-02-20

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

  16. Thermodynamic properties of holographic multiquark and the multiquark star

    NASA Astrophysics Data System (ADS)

    Burikham, P.; Hirunsirisawat, E.; Pinkanjanarod, S.

    2010-06-01

    We study thermodynamic properties of the multiquark nuclear matter. The dependence of the equation of state on the colour charges is explored both analytically and numerically in the limits where the baryon density is small and large at fixed temperature between the gluon deconfinement and chiral symmetry restoration. The gravitational stability of the hypothetical multiquark stars are discussed using the Tolman-Oppenheimer-Volkoff equation. Since the equations of state of the multiquarks can be well approximated by different power laws for small and large density, the content of the multiquark stars has the core and crust structure. We found that most of the mass of the star comes from the crust region where the density is relatively small. The mass limit of the multiquark star is determined as well as its relation to the star radius. For typical energy density scale of 10 GeV/fm3, the converging mass and radius of the hypothetical multiquark star in the limit of large central density are approximately 2.6 - 3.9 solar mass and 15-27 km. The adiabatic index and sound speed distributions of the multiquark matter in the star are also calculated and discussed. The sound speed never exceeds the speed of light and the multiquark matters are thus compressible even at high density and pressure.

  17. Thermodynamic properties of liquid Au–Bi–Sn alloys

    PubMed Central

    Guo, Zhongnan; Yuan, Wenxia; Hindler, Michael; Mikula, Adolf

    2012-01-01

    The thermodynamic properties of the liquid ternary Au–Bi–Sn alloys were determined using an electromotive force (EMF) method with an eutectic mixture of (KCl + LiCl) as liquid electrolyte. The cell arrangement was: W, Sn ( l ) / KCl – LiCl – SnCl 2 / Au – Bi – Sn ( l ) , W. The measurements were carried out over the temperature range from 723 K to 973 K. The compositions investigated were situated on three different cross-sections with a constant ratio of Au:Bi = 2:1, 1:1, and 1:2. The partial Gibbs free energies of Sn in liquid Au–Bi–Sn alloys were determined as a function of concentration and temperature. The integral Gibbs free energy and the integral enthalpy at T = 800 K were calculated by the Gibbs–Duhem integration. The ternary interaction parameters were evaluated using the Redlich–Kister–Muggianu polynomial. PMID:25550675

  18. Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide

    SciTech Connect

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

    2014-03-01

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

  19. Level density and thermodynamic properties of dysprosium isotopes

    NASA Astrophysics Data System (ADS)

    Nyhus, H. T.; Siem, S.; Guttormsen, M.; Larsen, A. C.; Bürger, A.; Syed, N. U. H.; Toft, H. K.; Tveten, G. M.; Voinov, A.

    2012-01-01

    163,164Dy nuclei have been measured by use of the Oslo method on data from pick-up (3He,α) and inelastic scattering (3He,3He') reactions, respectively. The level densities for these dysprosium isotopes together with previously measured 160-162Dy are extracted in the region below the neutron binding energy. Thermodynamic properties are deduced within both micro-canonical and canonical ensemble theories. A phase transition from the pair-correlated state at low energies to a less correlated or uncorrelated state is studied in both ensembles. It is investigated whether the temperature of the nucleus is constant or a varying function of excitation energy. It is found that above an excitation energy of 3 MeV the temperature of all five dysprosium nuclei have a constant value within the experimental uncertainties. The impact of a constant-temperature level density versus a Fermi gas level density is discussed with respect to the canonical heat capacity.

  20. Calculation of the thermodynamic properties of a mixture of gases as a function of temperature and pressure

    NASA Technical Reports Server (NTRS)

    Colon, G.

    1981-01-01

    The evaluation of the thermodynamic properties of a gas mixture can be performed using a generalized correlation which makes use of the second virial coefficient. This coefficient is based on statistical mechanics and is a function of temperature and composition, but not of pressure. The method provides results accurate to within 3 percent for gases which are nonpolar or only slightly polar. When applied to highly polar gases, errors of 5 to 10 percent may result. For gases which associate, even larger errors are possible. The sequences of calculations can be routinely programmed for a digital computer. The thermodynamic properties of a mixture of neon, argon and ethane were calculated by such a program. The result will be used for the design of the gas replenishment system for the Energetic Gamma Ray Experiment Telescope.

  1. SteamTablesGrid: An ActiveX control for thermodynamic properties of pure water

    NASA Astrophysics Data System (ADS)

    Verma, Mahendra P.

    2011-04-01

    An ActiveX control, steam tables grid ( StmTblGrd) to speed up the calculation of the thermodynamic properties of pure water is developed. First, it creates a grid (matrix) for a specified range of temperature (e.g. 400-600 K with 40 segments) and pressure (e.g. 100,000-20,000,000 Pa with 40 segments). Using the ActiveX component SteamTables, the values of selected properties of water for each element (nodal point) of the 41×41 matrix are calculated. The created grid can be saved in a file for its reuse. A linear interpolation within an individual phase, vapor or liquid is implemented to calculate the properties at a given value of temperature and pressure. A demonstration program to illustrate the functionality of StmTblGrd is written in Visual Basic 6.0. Similarly, a methodology is presented to explain the use of StmTblGrd in MS-Excel 2007. In an Excel worksheet, the enthalpy of 1000 random datasets for temperature and pressure is calculated using StmTblGrd and SteamTables. The uncertainty in the enthalpy calculated with StmTblGrd is within ±0.03%. The calculations were performed on a personal computer that has a "Pentium(R) 4 CPU 3.2 GHz, RAM 1.0 GB" processor and Windows XP. The total execution time for the calculation with StmTblGrd was 0.3 s, while it was 60.0 s for SteamTables. Thus, the ActiveX control approach is reliable, accurate and efficient for the numerical simulation of complex systems that demand the thermodynamic properties of water at several values of temperature and pressure like steam flow in a geothermal pipeline network.

  2. Investigation of thermodynamic properties of metal-oxide catalysts

    NASA Astrophysics Data System (ADS)

    Shah, Parag Rasiklal

    An apparatus for Coulometric Titration was developed and used to measure the redox isotherms (i.e. oxygen fugacity P(O2) vs oxygen stoichiometry) of ceria-zirconia solid solutions, mixed oxides of vanadia, and vanadia supported on ZrO2. This data was used to correlate the redox thermodynamics of these oxides to their structure and catalytic properties. From the redox isotherms measured between 873 K and 973 K, the differential enthalpies of oxidation (DeltaH) for Ce0.81Zr0.19O 2.0 and Ce0.25Zr0.75O2.0 were determined, and they were found to be independent of extent of reduction or composition of the solid solution. They were also lower than DeltaH for ceria, which explains the better redox properties of ceria-zirconia solid solutions. The oxidation was driven by entropy in the low reduction region, and a structural model was proposed to explain the observed entropy effects. Redox isotherms were also measured for a number of bulk vanadates between 823 K and 973 K. DeltaG, DeltaH and DeltaS were reported for V 2O5, Mg3(VO4)2, CeVO 4 and ZrV2O7 along with DeltaG values for AlVO 4, LaVO4, CrVO4. V2O5 and ZrV2O7, which were the only oxides having V-O-V bonds, showed a two-step transition of vanadium for V+3↔V +4 and V+4↔V+5 equilibrium in the redox isotherms. The other oxides, all of which have only M-O-V (M=cation other than V), showed a direct one-step transition, V+3↔V +5. The nature of the M-atom also influenced the P(O2) at which the V+3↔V+5 transition occurs. Redox isotherms at 748 K were measured for vanadia supported on ZrO 2; with two different vanadia loadings corresponding to isolated vanadyls and polymeric vanadyls. The isotherm for the sample with isolated vanadyls showed a single-step transition, similar to the one seen in bulk vanadates with M-O-V linkages, while no such one-step transition was observed in the isotherm of the other sample. To study the affect of the varying redox properties of the vanadium-based catalysts on oxidation rates

  3. Thermodynamic properties and phase equilibria of selected Heusler compounds

    NASA Astrophysics Data System (ADS)

    Yin, Ming

    Heusler compounds are ternary intermetallics with many promising properties such as spin polarization and magnetic shape memory effect. A better understanding of their thermodynamic properties facilitates future design and development. Therefore, standard enthalpies of formation and heat capacities from room temperature to 1500 K of selected Heusler compounds X2YZ (X = Co, Fe, Ni, Pd, Rh, Ru; Y = Co, Cu, Fe, Hf, Mn, Ni, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) and half-Heusler compounds XYSn (X = Au, Co, Fe, Ir, Ni, Pd, Pt, Rh; Y = Hf, Mn, Ti, Zr) were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation were compared with those predicted from ab initio calculations and the extended semi-empirical Miedema's model. Trends in standard enthalpy of formation with respect to the periodic classification of elements were discussed. The effect of a fourth element (Co, Cu, Fe, Pd; Ti, V; Al, Ga, In, Si, Ge) on the standard enthalpy of formation of Ni2MnSn was also investigated. Lattice parameters of the compounds with an L21 structure were determined using X-ray powder diffraction analysis. Differential scanning calorimetry was used to determine melting points and phase transformation temperatures. Phase relationships were investigated using scanning electron microscopy with an energy dispersive spectrometer. The isothermal section of the Fe-Sn-Ti ternary system at 873 K was established using equilibrated alloys. Three ternary compounds including the Heusler compound Fe2SnTi were observed. A new ternary compound Fe5Sn9Ti 6 was reported and the crystal structure of FeSnTi2 was determined for the first time.

  4. A Review of the Thermodynamic, Transport, and Chemical Reaction Rate Properties of High-temperature Air

    NASA Technical Reports Server (NTRS)

    Hansen, C Frederick; Heims, Steve P

    1958-01-01

    Thermodynamic and transport properties of high temperature air, and the reaction rates for the important chemical processes which occur in air, are reviewed. Semiempirical, analytic expressions are presented for thermodynamic and transport properties of air. Examples are given illustrating the use of these properties to evaluate (1) equilibrium conditions following shock waves, (2) stagnation region heat flux to a blunt high-speed body, and (3) some chemical relaxation lengths in stagnation region flow.

  5. Thermodynamic properties and transport coefficients of air thermal plasmas mixed with ablated vapors of Cu and polytetrafluoroethylene

    NASA Astrophysics Data System (ADS)

    Zhang, JunMin; Lu, ChunRong; Guan, YongGang; Liu, WeiDong

    2015-10-01

    Because the fault arc in aircraft electrical system often causes a fire, it is particularly important to analyze its energy and transfer for aircraft safety. The calculation of arc energy requires the basic parameters of the arc. This paper is mainly devoted to the calculations of equilibrium composition, thermodynamic properties (density, molar weight, enthalpy, and specific heat at constant pressure) and transport coefficients (thermal conductivity, electrical conductivity, and viscosity) of plasmas produced by a mixture of air, Cu, and polytetrafluoroethylene under the condition of local thermodynamic equilibrium. The equilibrium composition is determined by solving a system of equations around the number densities of each species. The thermodynamic properties are obtained according to the standard thermodynamic relationships. The transport coefficients are calculated using the Chapman-Enskog approximations. Results are presented in the temperature range from 3000 to 30 000 K for pressures of 0.08 and 0.1 MPa, respectively. The results are more accurate and are reliable reference data for theoretical analysis and computational simulation of the behavior of fault arc.

  6. Thermodynamic properties and transport coefficients of air thermal plasmas mixed with ablated vapors of Cu and polytetrafluoroethylene

    SciTech Connect

    Zhang, JunMin E-mail: guanyg@tsinghua.edu.cn; Lu, ChunRong; Guan, YongGang E-mail: guanyg@tsinghua.edu.cn; Liu, WeiDong

    2015-10-15

    Because the fault arc in aircraft electrical system often causes a fire, it is particularly important to analyze its energy and transfer for aircraft safety. The calculation of arc energy requires the basic parameters of the arc. This paper is mainly devoted to the calculations of equilibrium composition, thermodynamic properties (density, molar weight, enthalpy, and specific heat at constant pressure) and transport coefficients (thermal conductivity, electrical conductivity, and viscosity) of plasmas produced by a mixture of air, Cu, and polytetrafluoroethylene under the condition of local thermodynamic equilibrium. The equilibrium composition is determined by solving a system of equations around the number densities of each species. The thermodynamic properties are obtained according to the standard thermodynamic relationships. The transport coefficients are calculated using the Chapman-Enskog approximations. Results are presented in the temperature range from 3000 to 30 000 K for pressures of 0.08 and 0.1 MPa, respectively. The results are more accurate and are reliable reference data for theoretical analysis and computational simulation of the behavior of fault arc.

  7. Thermodynamic properties of UF sub 6 measured with a ballistic piston compressor

    NASA Technical Reports Server (NTRS)

    Sterritt, D. E.; Lalos, G. T.; Schneider, R. T.

    1973-01-01

    From experiments performed with a ballistic piston compressor, certain thermodynamic properties of uranium hexafluoride were investigated. Difficulties presented by the nonideal processes encountered in ballistic compressors are discussed and a computer code BCCC (Ballistic Compressor Computer Code) is developed to analyze the experimental data. The BCCC unfolds the thermodynamic properties of uranium hexafluoride from the helium-uranium hexafluoride mixture used as the test gas in the ballistic compressor. The thermodynamic properties deduced include the specific heat at constant volume, the ratio of specific heats for UF6, and the viscous coupling constant of helium-uranium hexafluoride mixtures.

  8. FORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systems

    NASA Technical Reports Server (NTRS)

    Svehla, R. A.; Mcbride, B. J.

    1973-01-01

    A FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. Condensed species, as well as gaseous species, are considered in the thermodynamic calculation; but only the gaseous species are considered in the transport calculations.

  9. Electrolytes: transport properties and non-equilibrium thermodynamics

    SciTech Connect

    Miller, D.G.

    1980-12-01

    This paper presents a review on the application of non-equilibrium thermodynamics to transport in electrolyte solutions, and some recent experimental work and results for mutual diffusion in electrolyte solutions.

  10. Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes: Zone-folding approach.

    PubMed

    Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

    2016-06-15

    A zone-folding approach is applied to estimate the thermodynamic properties of V2 O5 -based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2 O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored. © 2016 Wiley Periodicals, Inc. PMID:26990664

  11. An adaptive distance-based group contribution method for thermodynamic property prediction.

    PubMed

    He, Tanjin; Li, Shuang; Chi, Yawei; Zhang, Hong-Bo; Wang, Zhi; Yang, Bin; He, Xin; You, Xiaoqing

    2016-09-14

    In the search for an accurate yet inexpensive method to predict thermodynamic properties of large hydrocarbon molecules, we have developed an automatic and adaptive distance-based group contribution (DBGC) method. The method characterizes the group interaction within a molecule with an exponential decay function of the group-to-group distance, defined as the number of bonds between the groups. A database containing the molecular bonding information and the standard enthalpy of formation (Hf,298K) for alkanes, alkenes, and their radicals at the M06-2X/def2-TZVP//B3LYP/6-31G(d) level of theory was constructed. Multiple linear regression (MLR) and artificial neural network (ANN) fitting were used to obtain the contributions from individual groups and group interactions for further predictions. Compared with the conventional group additivity (GA) method, the DBGC method predicts Hf,298K for alkanes more accurately using the same training sets. Particularly for some highly branched large hydrocarbons, the discrepancy with the literature data is smaller for the DBGC method than the conventional GA method. When extended to other molecular classes, including alkenes and radicals, the overall accuracy level of this new method is still satisfactory. PMID:27522953

  12. Thermodynamic and rheological properties of solid-liquid systems in coal processing. Final technical report

    SciTech Connect

    Kabadi, V.N.

    1995-06-30

    The work on this project was initiated on September 1, 1991. The project consisted of two different tasks: (1) Development of a model to compute viscosities of coal derived liquids, and (2) Investigate new models for estimation of thermodynamic properties of solid and liquid compounds of the type that exist in coal, or are encountered during coal processing. As for task 1, a model for viscosity computation of coal model compound liquids and coal derived liquids has been developed. The detailed model is presented in this report. Two papers, the first describing the pure liquid model and the second one discussing the application to coal derived liquids, are expected to be published in Energy & Fuels shortly. Marginal progress is reported on task 2. Literature review for this work included compilation of a number of data sets, critical investigation of data measurement techniques available in the literature, investigation of models for liquid and solid phase thermodynamic computations. During the preliminary stages it was discovered that for development of a liquid or solid state equation of state, accurate predictive models for a number of saturation properties, such as, liquid and solid vapor pressures, saturated liquid and solid volumes, heat capacities of liquids and solids at saturation, etc. Most the remaining time on this task was spent in developing predictive correlations for vapor pressures and saturated liquid volumes of organic liquids in general and coal model liquids in particular. All these developments are discussed in this report. Some recommendations for future direction of research in this area are also listed.

  13. Theoretical study of thermodynamic properties and reaction rates of importance in the high-speed research program

    NASA Technical Reports Server (NTRS)

    Langhoff, Stephen; Bauschlicher, Charles; Jaffe, Richard

    1992-01-01

    One of the primary goals of NASA's high-speed research program is to determine the feasibility of designing an environmentally safe commercial supersonic transport airplane. The largest environmental concern is focused on the amount of ozone destroying nitrogen oxides (NO(x)) that would be injected into the lower stratosphere during the cruise portion of the flight. The limitations placed on NO(x) emission require more than an order of magnitude reduction over current engine designs. To develop strategies to meet this goal requires first gaining a fundamental understanding of the combustion chemistry. To accurately model the combustor requires a computational fluid dynamics approach that includes both turbulence and chemistry. Since many of the important chemical processes in this regime involve highly reactive radicals, an experimental determination of the required thermodynamic data and rate constants is often very difficult. Unlike experimental approaches, theoretical methods are as applicable to highly reactive species as stable ones. Also our approximation of treating the dynamics classically becomes more accurate with increasing temperature. In this article we review recent progress in generating thermodynamic properties and rate constants that are required to understand NO(x) formation in the combustion process. We also describe our one-dimensional modeling efforts to validate an NH3 combustion reaction mechanism. We have been working in collaboration with researchers at LeRC, to ensure that our theoretical work is focused on the most important thermodynamic quantities and rate constants required in the chemical data base.

  14. Theoretical study of thermodynamic properties and reaction rates of importance in the high-speed research program

    NASA Astrophysics Data System (ADS)

    Langhoff, Stephen; Bauschlicher, Charles; Jaffe, Richard

    1992-04-01

    One of the primary goals of NASA's high-speed research program is to determine the feasibility of designing an environmentally safe commercial supersonic transport airplane. The largest environmental concern is focused on the amount of ozone destroying nitrogen oxides (NO(x)) that would be injected into the lower stratosphere during the cruise portion of the flight. The limitations placed on NO(x) emission require more than an order of magnitude reduction over current engine designs. To develop strategies to meet this goal requires first gaining a fundamental understanding of the combustion chemistry. To accurately model the combustor requires a computational fluid dynamics approach that includes both turbulence and chemistry. Since many of the important chemical processes in this regime involve highly reactive radicals, an experimental determination of the required thermodynamic data and rate constants is often very difficult. Unlike experimental approaches, theoretical methods are as applicable to highly reactive species as stable ones. Also our approximation of treating the dynamics classically becomes more accurate with increasing temperature. In this article we review recent progress in generating thermodynamic properties and rate constants that are required to understand NO(x) formation in the combustion process. We also describe our one-dimensional modeling efforts to validate an NH3 combustion reaction mechanism. We have been working in collaboration with researchers at LeRC, to ensure that our theoretical work is focused on the most important thermodynamic quantities and rate constants required in the chemical data base.

  15. Secondary phases formed during nuclear waste glass-water interactions: Thermodynamic and derived properties

    SciTech Connect

    McKenzie, W.F.

    1992-08-01

    The thermodynamic properties of secondary phases observed to form during nuclear waste glass-water interactions are of particular interest as it is with the application of these properties together with the thermodynamic properties of other solid phases, fluid phases, and aqueous species that one may predict the environmental consequences of introducing radionuclides contained in the glass into groundwater at a high-level nuclear waste repository. The validation of these predicted consequences can be obtained from laboratory experiments and field observations at natural analogue sites. The purpose of this report is to update and expand the previous compilation (McKenzie, 1991) of thermodynamic data retrieved from the literature and/or estimated for secondary phases observed to form (and candidate phases from observed chemical compositions) during nuclear waste glass-water interactions. In addition, this report includes provisionally recommended thermodynamic data of secondary phases.

  16. Symmetry, Optical Properties and Thermodynamics of Neptunium(V) Complexes

    SciTech Connect

    Rao, Linfeng; Tian, Guoxin

    2009-12-21

    Recent results on the optical absorption and symmetry of the Np(V) complexes with dicarboxylate and diamide ligands are reviewed. The importance of recognizing the 'silent' feature of centrosymmetric Np(V) species in analyzing the absorption spectra and calculating the thermodynamic constants of Np(V) complexes is emphasized.

  17. Thermodynamic properties of uranium in gallium-aluminium based alloys

    NASA Astrophysics Data System (ADS)

    Volkovich, V. A.; Maltsev, D. S.; Yamshchikov, L. F.; Chukin, A. V.; Smolenski, V. V.; Novoselova, A. V.; Osipenko, A. G.

    2015-10-01

    Activity, activity coefficients and solubility of uranium was determined in gallium-aluminium alloys containing 1.6 (eutectic), 5 and 20 wt.% aluminium. Additionally, activity of uranium was determined in aluminium and Ga-Al alloys containing 0.014-20 wt.% Al. Experiments were performed up to 1073 K. Intermetallic compounds formed in the alloys were characterized by X-ray diffraction. Partial and excess thermodynamic functions of U in the studied alloys were calculated.

  18. Thermodynamic properties of the itinerant-boson ferromagnet

    SciTech Connect

    Tao Chengjun; Wang Peilin; Qin Jihong; Gu Qiang

    2008-10-01

    Thermodynamics of a spin-1 Bose gas with ferromagnetic interactions is investigated via the mean-field theory. It is apparently shown in the specific-heat curve that the system undergoes two phase transitions, the ferromagnetic transition and Bose-Einstein condensation, with the Curie point above the condensation temperature. Above the Curie point, the susceptibility fits the Curie-Weiss law perfectly. At a fixed temperature, the reciprocal susceptibility is also in a good linear relationship with the ferromagnetic interaction.

  19. Thermodynamic properties of uranium in gallium-aluminium based alloys

    NASA Astrophysics Data System (ADS)

    Volkovich, V. A.; Maltsev, D. S.; Yamshchikov, L. F.; Chukin, A. V.; Smolenski, V. V.; Novoselova, A. V.; Osipenko, A. G.

    2015-10-01

    Activity, activity coefficients and solubility of uranium was determined in gallium-aluminium alloys containing 1.6 (eutectic), 5 and 20 wt.% aluminium. Additionally, activity of uranium was determined in aluminium and Ga-Al alloys containing 0.014-20 wt.% Al. Experiments were performed up to 1073 K. Intermetallic compounds formed in the alloys were characterized by X-ray diffraction. Partial and excess thermodynamic functions of U in the studied alloys were calculated.

  20. Thermodynamic properties of sophocarpine and oxysophocarpine alkaloids in aqueous glucose solutions

    NASA Astrophysics Data System (ADS)

    Li, Zongxiao; Zhao, Weiwei; Pu, Xiaohua

    2012-04-01

    Sophocarpine and oxysophocarpine's dissolution in aqueous glucose solutions were studied by a microcalorimetry method. The measured integral and differential heat of dissolution was used to build equations of the solute and the heat, so that dissolution thermodynamic equations, Δsol H m were achieved, which reveals the relationship between the substances structure and the thermodynamic properties. The current study provides theoretical bases for clinical applications of them.

  1. Electrochemical thermodynamic measurement system

    DOEpatents

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

    2009-09-29

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

  2. Accurate measurements of thermodynamic properties of solutes in ionic liquids using inverse gas chromatography.

    PubMed

    Mutelet, Fabrice; Jaubert, Jean-Noël

    2006-01-13

    Activity coefficients at infinite dilution of 29 organic compounds in two room temperature ionic liquids were determined using inverse gas chromatography. The measurements were carried out at different temperatures between 323.15 and 343.15K. To establish the influence of concurrent retention mechanisms on the accuracy of activity coefficients at infinite dilution for 1-butyl-3-methylimidazolium octyl sulfate and 1-ethyl-3-methylimidazolium tosylate, phase loading studies of the net retention volume per gram of packing as a function of the percent phase loading were used. It is shown that most of the solutes are retained largely by partition with a small contribution from adsorption on 1-butyl-3-methylimidazolium octyl sulfate and that the n-alkanes are retained predominantly by interfacial adsorption on 1-ethyl-3-methylimidazolium tosylate. PMID:16310203

  3. Ergodic properties and thermodynamic behavior of elementary reversible cellular automata. I. Basic properties

    SciTech Connect

    Takesue, Shinji )

    1989-08-01

    This is the first part of a series devoted to the study of thermodynamic behavior of large dynamical systems with the use of a family of full-discrete and conservative models named elementary reversible cellular automata (ERCAs). In this paper, basic properties such as conservation laws and phase space structure are investigated in preparation for the later studies. ERCAs are a family of one-dimensional reversible cellular automata having two Boolean variables on each site. Reflection and Boolean conjugation symmetries divide them into 88 equivalence classes. For each rule, additive conserved quantities written in a certain form are regarded as a kind of energy, if they exist. By the aid of the discreteness of the variables, every ERCA satisfies the Liouville theorem or the preservation of phase space volume. Thus, if an energy exists in the above sense, statistical mechanics of the model can formally be constructed. If a locally defined quantity is conserved, however, it prevents the realization of statistical mechanics. The existence of such a quantity is examined for each class and a number of rules which have at least one energy but no local conservation laws are selected as hopeful candidates for the realization of thermodynamic behavior. In addition, the phase space structure of ERCAs is analyzed by enumerating cycles exactly in the phase space for systems of comparatively small sizes. As a result, it is revealed that a finite ERCA is not ergodic, that is, a large number of orbits coexist on an energy surface. It is argued that this fact does not necessarily mean the failure of thermodynamic behavior on the basis of an analogy with the ergodic nature of infinite systems.

  4. Thermodynamic and transport combustion properties of hydrocarbons with air. Part 1: Properties in SI units

    NASA Technical Reports Server (NTRS)

    Gordon, S.

    1982-01-01

    Thermodynamic and transport combustion properties were calculated for a wide range of conditions for the reaction of hydrocarbons with air. Three hydrogen-carbon atom ratios (H/C = 1.7, 2.0, 2.1) were selected to represent the range of aircraft fuels. For each of these H/C ratios, combustion properties were calculated for the following conditions: Equivalence ratio: 0, 0.25, 0.5, 0.75, 1.0, 1.25 Water - dry air mass ratio: 0, 0.03 Pressure, kPa: 1.01325, 10.1325, 101.325, 1013.25, 5066.25 (or in atm: 0.01, 0.1, 1, 10, 50) Temperature, K: every 10 degrees from 200 to 900 K; every 50 degrees from 900 to 3000 K Temperature, R: every 20 degrees from 360 to 1600 R; very 100 degrees from 1600 to 5400 R. The properties presented are composition, density, molecular weight, enthalphy, entropy, specific heat at constant pressure, volume derivatives, isentropic exponent, velocity of sound, viscosity, thermal conductivity, and Prandtl number. Property tables are based on composites that were calculated by assuming both: (1) chemical equilibrium (for both homogeneous and heterogeneous phases) and (2) constant compositions for all temperatures. Properties in SI units are presented in this report for the Kelvin temperature schedules.

  5. Thermodynamic and transport combustion properties of hydrocarbons with air. Part 1: Properties in SI units

    NASA Astrophysics Data System (ADS)

    Gordon, S.

    1982-07-01

    Thermodynamic and transport combustion properties were calculated for a wide range of conditions for the reaction of hydrocarbons with air. Three hydrogen-carbon atom ratios (H/C = 1.7, 2.0, 2.1) were selected to represent the range of aircraft fuels. For each of these H/C ratios, combustion properties were calculated for the following conditions: Equivalence ratio: 0, 0.25, 0.5, 0.75, 1.0, 1.25 Water - dry air mass ratio: 0, 0.03 Pressure, kPa: 1.01325, 10.1325, 101.325, 1013.25, 5066.25 (or in atm: 0.01, 0.1, 1, 10, 50) Temperature, K: every 10 degrees from 200 to 900 K; every 50 degrees from 900 to 3000 K Temperature, R: every 20 degrees from 360 to 1600 R; very 100 degrees from 1600 to 5400 R. The properties presented are composition, density, molecular weight, enthalphy, entropy, specific heat at constant pressure, volume derivatives, isentropic exponent, velocity of sound, viscosity, thermal conductivity, and Prandtl number. Property tables are based on composites that were calculated by assuming both: (1) chemical equilibrium (for both homogeneous and heterogeneous phases) and (2) constant compositions for all temperatures. Properties in SI units are presented in this report for the Kelvin temperature schedules.

  6. WETAIR: A computer code for calculating thermodynamic and transport properties of air-water mixtures

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1979-01-01

    A computer program subroutine, WETAIR, was developed to calculate the thermodynamic and transport properties of air water mixtures. It determines the thermodynamic state from assigned values of temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy. The WETAIR calculates the properties of dry air and water (steam) by interpolating to obtain values from property tables. Then it uses simple mixing laws to calculate the properties of air water mixtures. Properties of mixtures with water contents below 40 percent (by mass) can be calculated at temperatures from 273.2 to 1497 K and pressures to 450 MN/sq m. Dry air properties can be calculated at temperatures as low as 150 K. Water properties can be calculated at temperatures to 1747 K and pressures to 100 MN/sq m. The WETAIR is available in both SFTRAN and FORTRAN.

  7. Experimental verification of the thermodynamic properties for a jet-A fuel

    NASA Technical Reports Server (NTRS)

    Graciasalcedo, Carmen M.; Brabbs, Theodore A.; Mcbride, Bonnie J.

    1988-01-01

    Thermodynamic properties for a Jet-A fuel were determined by Shell Development Company in 1970 under a contract for NASA Lewis Research Center. The polynomial fit necessary to include Jet-A fuel (liquid and gaseous phases) in the library of thermodynamic properties of the NASA Lewis Chemical Equilibrium Program is calculated. To verify the thermodynamic data, the temperatures of mixtures of liquid Jet-A injected into a hot nitrogen stream were experimentally measured and compared to those calculated by the program. Iso-octane, a fuel for which the thermodynamic properties are well known, was used as a standard to calibrate the apparatus. The measured temperatures for the iso-octane/nitrogen mixtures reproduced the calculated temperatures except for a small loss due to the non-adiabatic behavior of the apparatus. The measurements for Jet-A were corrected for this heat loss and showed excellent agreement with the calculated temperatures. These experiments show that this process can be adequately described by the thermodynamic properties fitted for the Chemical Equilibrium Program.

  8. Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.

    PubMed

    Orozco, Gustavo A; Moultos, Othonas A; Jiang, Hao; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2014-12-21

    Molecular dynamics and Monte Carlo simulations have been carried out to obtain thermodynamic and transport properties of the binary mixture H2O+NaCl at temperatures from T = 298 to 473 K. In particular, vapor pressures, liquid densities, viscosities, and vapor-liquid interfacial tensions have been obtained as functions of pressure and salt concentration. Several previously proposed fixed-point-charge models that include either Lennard-Jones (LJ) 12-6 or exponential-6 (Exp6) functional forms to describe non-Coulombic interactions were studied. In particular, for water we used the SPC and SPC/E (LJ) models in their rigid forms, a semiflexible version of the SPC/E (LJ) model, and the Errington-Panagiotopoulos Exp6 model; for NaCl, we used the Smith-Dang and Joung-Cheatham (LJ) parameterizations as well as the Tosi-Fumi (Exp6) model. While none of the model combinations are able to reproduce simultaneously all target properties, vapor pressures are well represented using the SPC plus Joung-Cheathem model combination, and all LJ models do well for the liquid density, with the semiflexible SPC/E plus Joung-Cheatham combination being the most accurate. For viscosities, the combination of rigid SPC/E plus Smith-Dang is the best alternative. For interfacial tensions, the combination of the semiflexible SPC/E plus Smith-Dang or Joung-Cheatham gives the best results. Inclusion of water flexibility improves the mixture densities and interfacial tensions, at the cost of larger deviations for the vapor pressures and viscosities. The Exp6 water plus Tosi-Fumi salt model combination was found to perform poorly for most of the properties of interest, in particular being unable to describe the experimental trend for the vapor pressure as a function of salt concentration. PMID:25527948

  9. Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system

    NASA Astrophysics Data System (ADS)

    Orozco, Gustavo A.; Moultos, Othonas A.; Jiang, Hao; Economou, Ioannis G.; Panagiotopoulos, Athanassios Z.

    2014-12-01

    Molecular dynamics and Monte Carlo simulations have been carried out to obtain thermodynamic and transport properties of the binary mixture H2O+NaCl at temperatures from T = 298 to 473 K. In particular, vapor pressures, liquid densities, viscosities, and vapor-liquid interfacial tensions have been obtained as functions of pressure and salt concentration. Several previously proposed fixed-point-charge models that include either Lennard-Jones (LJ) 12-6 or exponential-6 (Exp6) functional forms to describe non-Coulombic interactions were studied. In particular, for water we used the SPC and SPC/E (LJ) models in their rigid forms, a semiflexible version of the SPC/E (LJ) model, and the Errington-Panagiotopoulos Exp6 model; for NaCl, we used the Smith-Dang and Joung-Cheatham (LJ) parameterizations as well as the Tosi-Fumi (Exp6) model. While none of the model combinations are able to reproduce simultaneously all target properties, vapor pressures are well represented using the SPC plus Joung-Cheathem model combination, and all LJ models do well for the liquid density, with the semiflexible SPC/E plus Joung-Cheatham combination being the most accurate. For viscosities, the combination of rigid SPC/E plus Smith-Dang is the best alternative. For interfacial tensions, the combination of the semiflexible SPC/E plus Smith-Dang or Joung-Cheatham gives the best results. Inclusion of water flexibility improves the mixture densities and interfacial tensions, at the cost of larger deviations for the vapor pressures and viscosities. The Exp6 water plus Tosi-Fumi salt model combination was found to perform poorly for most of the properties of interest, in particular being unable to describe the experimental trend for the vapor pressure as a function of salt concentration.

  10. Polynomial approximations of thermodynamic properties of arbitrary gas mixtures over wide pressure and density ranges

    NASA Technical Reports Server (NTRS)

    Allison, D. O.

    1972-01-01

    Computer programs for flow fields around planetary entry vehicles require real-gas equilibrium thermodynamic properties in a simple form which can be evaluated quickly. To fill this need, polynomial approximations were found for thermodynamic properties of air and model planetary atmospheres. A coefficient-averaging technique was used for curve fitting in lieu of the usual least-squares method. The polynomials consist of terms up to the ninth degree in each of two variables (essentially pressure and density) including all cross terms. Four of these polynomials can be joined to cover, for example, a range of about 1000 to 11000 K and 0.00001 to 1 atmosphere (1 atm = 1.0133 x 100,000 N/m sq) for a given thermodynamic property. Relative errors of less than 1 percent are found over most of the applicable range.

  11. Thermoelectric and thermodynamic properties of half-Heulser alloy YPdSb from first principles calculations

    NASA Astrophysics Data System (ADS)

    Kong, Fanjie; Hu, Yanfei; Hou, Haijun; Liu, Yanhua; Wang, Baolin; Wang, Lili

    2012-12-01

    The structural, electronic, thermoelectric and thermodynamic properties of ternary half-Heusler compound YPdSb are investigated using the first principle calculations. It is found that YPdSb is an indirect semiconductor. The calculated band gap is 0.161 eV with spin-orbital coupling including and 0.235 eV without spin-orbital coupling including, respectively. The electronic transport properties are obtained via Boltzman transport theory. The predicted Seebeck coefficient is 240 μV/K and the thermoelectric performance can be optimized by n-type doping at room temperature. Moreover, the lattice dynamical results regarding the phonon dispersion curves, phonon density of states and thermodynamic properties are reported. Thermodynamics (heat capacity and Debye temperature) as well as mean phonon free path and the thermal conductivity in a temperature range of 0-300 K are determined.

  12. Thermodynamic and transport properties of air/water mixtures

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1981-01-01

    Subroutine WETAIR calculates properties at nearly 1,500 K and 4,500 atmospheres. Necessary inputs are assigned values of combinations of density, pressure, temperature, and entropy. Interpolation of property tables obtains dry air and water (steam) properties, and simple mixing laws calculate properties of air/water mixture. WETAIR is used to test gas turbine engines and components operating in relatively humid air. Program is written in SFTRAN and FORTRAN.

  13. Prediction of high-temperature thermodynamic properties of mixed electrolyte solutions including solubility equilibria, vapor pressure depression and boiling point elevation

    SciTech Connect

    Pabalan, R.T.; Pitzer, K.S.

    1988-01-01

    The Pitzer ion-interaction model, which is theoretically derived but uses empirical parameters evaluated from experimental data on binary and ternary aqueous mixtures, is shown to accurately predict thermodynamic properties of aqueous eletrolytes to high temperatures and concentrations and for more complex compositions. Applications of the model include calculations of solubility equilibria, vapor pressures and boiling points of electrolyte mixtures. Examples of these calculations are given below. 32 refs., 5 figs., 2 tabs.

  14. Thermodynamic properties of the lipid bilayer transition. Pseudocritical phenomena.

    PubMed Central

    Mitaku, S; Jippo, T; Kataoka, R

    1983-01-01

    Ultrasonic relaxation of multilamellar liposomes formed from dipalmitoylphosphatidylcholine was measured near the gel-to-liquid crystal transition by a differential ultrasonic resonator. The relaxation time and strength increased remarkably near the transition temperature, indicating a pseudocritical phenomenon. A quantitative analysis of the relaxation in terms of thermodynamic relationships between specific heat, thermal-expansion coefficient, and compressibility showed that more than 90% of the total endothermic heat of the transition arises from the latent heat. The temperature dependence of the ultrasonic relaxation parameters was also analyzed by the Landau theory; we obtain a small but finite difference, 0.6 degree C, between the pseudocritical temperature and the transition temperature. These results provide a quantitative description of both the first-order and second-order characters of the gel-to-liquid crystal transition. PMID:6688030

  15. Thermodynamic properties of some metal oxide-zirconia systems

    NASA Technical Reports Server (NTRS)

    Jacobson, Nathan S.

    1989-01-01

    Metal oxide-zirconia systems are a potential class of materials for use as structural materials at temperatures above 1900 K. These materials must have no destructive phase changes and low vapor pressures. Both alkaline earth oxide (MgO, CaO, SrO, and BaO)-zirconia and some rare earth oxide (Y2O3, Sc2O3, La2O3, CeO2, Sm2O3, Gd2O3, Yb2O3, Dy2O3, Ho2O3, and Er2O3)-zirconia system are examined. For each system, the phase diagram is discussed and the vapor pressure for each vapor species is calculated via a free energy minimization procedure. The available thermodynamic literature on each system is also surveyed. Some of the systems look promising for high temperature structural materials.

  16. Thermodynamic properties of mesoscale convective systems observed during BAMEX

    SciTech Connect

    Correia, James; Arritt, R.

    2008-11-01

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

  17. Thermodynamic properties of a quantum Hall anti-dot interferometer

    NASA Astrophysics Data System (ADS)

    Levy Schreier, Sarah; Stern, Ady; Rosenow, Bernd; Halperin, Bertrand I.

    2016-02-01

    We study quantum Hall interferometers in which the interference loop encircles a quantum anti-dot. We base our study on thermodynamic considerations, which we believe reflect the essential aspects of interference transport phenomena. We find that similar to the more conventional Fabry-Perot quantum Hall interferometers, in which the interference loop forms a quantum dot, the anti-dot interferometer is affected by the electro-static Coulomb interaction between the edge modes defining the loop. We show that in the Aharonov-Bohm regime, in which effects of fractional statistics should be visible, is easier to access in interferometers based on anti-dots than in those based on dots. We discuss the relevance of our results to recent measurements on anti-dots interferometers.

  18. Solution of D dimensional Dirac equation for coulombic potential using NU method and its thermodynamics properties

    NASA Astrophysics Data System (ADS)

    Cari, C.; Suparmi, A.; Yunianto, M.; Husein, A. S.

    2016-02-01

    The analytical solution of Ddimensional Dirac equation for Coulombic potential is investigated using Nikiforov-Uvarov method. The D dimensional relativistic energy spectra are obtained from relativistic energy eigenvalue equation by using Mat Lab software.The corresponding D dimensional radial wave functions are formulated in the form of generalized Jacobi and Laguerre Polynomials. In the non-relativistic limit, the relativistic energy equation reduces to the non-relativistic energy which will be applied to determine some thermodynamical properties of the system. The thermodynamical properties of the system are expressed in terms of error function and imaginary error function.

  19. Picosecond acoustics method for measuring the thermodynamical properties of solids and liquids at high pressure and high temperature.

    PubMed

    Decremps, F; Gauthier, M; Ayrinhac, S; Bove, L; Belliard, L; Perrin, B; Morand, M; Le Marchand, G; Bergame, F; Philippe, J

    2015-02-01

    Based on the original combination of picosecond acoustics and diamond anvils cell, recent improvements to accurately measure hypersonic sound velocities of liquids and solids under extreme conditions are described. To illustrate the capability of this technique, results are given on the pressure and temperature dependence of acoustic properties for three prototypical cases: polycrystal (iron), single-crystal (silicon) and liquid (mercury) samples. It is shown that such technique also enables the determination of the density as a function of pressure for liquids, of the complete set of elastic constants for single crystals, and of the melting curve for any kind of material. High pressure ultrafast acoustic spectroscopy technique clearly opens opportunities to measure thermodynamical properties under previously unattainable extreme conditions. Beyond physics, this state-of-the-art experiment would thus be useful in many other fields such as nonlinear acoustics, oceanography, petrology, in of view. A brief description of new developments and future directions of works conclude the article. PMID:24852260

  20. Thermodynamic scaling of dynamic properties of liquid crystals: Verifying the scaling parameters using a molecular model

    NASA Astrophysics Data System (ADS)

    Satoh, Katsuhiko

    2013-08-01

    The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV^{γ _τ }, where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γτ was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals.

  1. Thermodynamic scaling of dynamic properties of liquid crystals: verifying the scaling parameters using a molecular model.

    PubMed

    Satoh, Katsuhiko

    2013-08-28

    The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV(γτ) , where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γ(τ) was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals. PMID:24007031

  2. First-principles calculations for thermodynamic properties of type-I silicon clathrate intercalated by sodium atoms

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Chen, Qing Yun; Li, Bin; Zeng, Zhao Yi; Cai, Ling Cang

    2015-09-01

    The ground state properties of the silicon clathrate Si46 intercalated by alkali metal sodium atoms (Na8Si46) are investigated by first-principle methods. Birch-Murnaghan equation of state is fitted to two sets of the E-V data calculated by density functional theory based on the plane-wave basis set within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Through quasi-harmonic Debye model, some thermodynamic properties comprise the heat capacity, the thermal expansion coefficient, Debye temperature and the Grüneisen parameter for this clathrate compounds Na8Si46 are obtained, which agree well with experimental results. Comparing the calculated heat specific in two ways with experimental results, we find that it is more accurate to describe the “rattle” modes of gust Na atoms in the cages as Einstein oscillators. Moreover, the effects of high pressure on these thermodynamic properties are also investigated which will be very helpful for a synthesis of these clathrate compounds in experiments under high pressure and high temperature condition.

  3. Theoretical calculating the thermodynamic properties of solid sorbents for CO{sub 2} capture applications

    SciTech Connect

    Duan, Yuhua

    2012-11-02

    Since current technologies for capturing CO{sub 2} to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO{sub 2} reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO{sub 2} capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO{sub 2} sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO{sub 2} adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO{sub 2} capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO{sub 2} sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has the advantage of identifying thermodynamic properties of CO{sub 2} capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. Such methodology not only can be used to search for good candidates from existing database of solid materials, but also can provide some guidelines for synthesis new materials. In this presentation, we first introduce our screening methodology and the results on a testing set of solids with known thermodynamic properties to validate our methodology. Then, by applying our computational method

  4. Experimental Study of the Thermodynamic Properties of Diethyl Ether (DEE) at Saturation

    NASA Astrophysics Data System (ADS)

    Polikhronidi, N. G.; Abdulagatov, I. M.; Batyrova, R. G.; Stepanov, G. V.; Ustuzhanin, E. E.; Wu, J. T.

    2011-03-01

    The isochoric heat capacities {({C_{V1}^' ,{C_{V1}^'',{C_{V2}^',{C_{V2}^'')}, saturation densities ({ρ _S^' and ({ρ_S^'')}), vapor pressures ( P S), thermal-pressure coefficients {γ_V=left({partial P/partial T}right)_V}, and first temperature derivatives of the vapor pressure γ S = (d P S/d T) of diethyl ether (DEE) on the liquid-gas coexistence curve near the critical point have been measured with a high-temperature and high-pressure nearly constant-volume adiabatic piezo-calorimeter. The measurements of {({C_{V1}^' ,{C_{V1}^'',{C_{V2}^',{C_{V2}^'')} were made in the liquid and vapor one- and two-phase regions along the coexistence curve. The calorimeter was additionally supplied with a calibrated extensometer to accurately and simultaneously measure the PVT, C V VT, and thermal-pressure coefficient, γ V , along the saturation curve. The measurements were carried out in the temperature range from 416 K to 466.845 K (the critical temperature) for 17 liquid and vapor densities from 212.6 kg · m-3 to 534.6 kg · m-3. The quasi-static thermo- (reading of PRT, T - τ plot) and baro-gram (readings of the tensotransducer, P - τ plot) techniques were used to accurately measure the phase-transition parameters ( P S , ρ S , T S) and γ V . The total experimental uncertainty of density ( ρ S), pressure ( P S), temperature ( T S), isochoric heat capacities {({C_{V1}^' ,{C_{V1}^'',{C_{V2}^',{C_{V2}^'')}, and thermal-pressure coefficient, γ V , were estimated to be 0.02 % to 0.05 %, 0.05 %, 15 mK, 2 % to 3 %, and 0.12 % to 1.5 %, respectively. The measured values of saturated caloric {({C_{V1}^' ,{C_{V1}^'',{C_{V2}^',{C_{V2}^'')} and saturated thermal ( P S, ρ S, T S) properties were used to calculate other derived thermodynamic properties C P , C S, W, K T , P int, Δ H vap, and {left({partial V/partial T}right)_P^' of DEE near the critical point. The second temperature derivatives of the vapor pressure, (d2 P S/d T 2), and chemical potential, (d2 μ/d T 2), were

  5. Two-temperature thermodynamic and transport properties of SF6-Cu plasmas

    NASA Astrophysics Data System (ADS)

    Wu, Yi; Chen, Zhexin; yang, Fei; Cressault, Yann; Murphy, Anthony B.; Guo, Anxiang; Liu, Zirui; Rong, Mingzhe; Sun, Hao

    2015-10-01

    SF6 and Cu are widely adopted in electrical equipment as a dielectric medium and for conductive components, respectively. SF6-Cu plasmas are frequently formed, particularly in high-voltage circuit breaker arcs and fault current arcs, due to erosion of the Cu components. In this paper, calculated values of the thermodynamic and transport properties of plasmas in SF6-Cu mixtures are presented for both thermal equilibrium and non-equilibrium conditions. The composition is determined by the two-temperature Saha equation and Guldberg-Waage equation in the form derived by van de Sanden. The composition and the thermodynamic properties are evaluated through a classical statistical mechanics approach. For the transport coefficients, the simplified Chapman-Enskog method developed by Devoto, which decouples the electrons and heavy species, has been applied using the most recent collision integrals. The thermodynamic and transport properties are calculated for different electron temperatures (300-40 000 K), ratios of electron to heavy-species temperature (1-10), pressures (0.1-10 atm) and copper molar proportions (0-50%). It is found that deviations from thermal equilibrium strongly affect the thermodynamic and transport properties of the SF6-Cu plasmas. Further, the presence of copper has different effects on some of the properties for plasmas in and out of thermal equilibrium. The main reason for these changes is that dissociation reactions are delayed for non-thermal equilibrium plasmas, which in turn influences the ionization reactions that occur.

  6. THERM: a computer code for estimating thermodynamic properties for species important to combustion and reaction modeling.

    PubMed

    Ritter, E R

    1991-08-01

    A computer package has been developed called THERM, an acronym for THermodynamic property Estimation for Radicals and Molecules. THERM is a versatile computer code designed to automate the estimation of ideal gas phase thermodynamic properties for radicals and molecules important to combustion and reaction-modeling studies. Thermodynamic properties calculated include heat of formation and entropies at 298 K and heat capacities from 300 to 1500 K. Heat capacity estimates are then extrapolated to above 5000 K, and NASA format polynomial thermodynamic property representations valid from 298 to 5000 K are generated. This code is written in Microsoft Fortran version 5.0 for use on machines running under MSDOS. THERM uses group additivity principles of Benson and current best values for bond strengths, changes in entropy, and loss of vibrational degrees of freedom to estimate properties for radical species from parent molecules. This ensemble of computer programs can be used to input literature data, estimate data when not available, and review, update, and revise entries to reflect improvements and modifications to the group contribution and bond dissociation databases. All input and output files are ASCII so that they can be easily edited, updated, or expanded. In addition, heats of reaction, entropy changes, Gibbs free-energy changes, and equilibrium constants can be calculated as functions of temperature from a NASA format polynomial database. PMID:1939398

  7. Thermodynamic Properties of 4f- and 5f-SHELL Metals at Finite Temperatures:

    NASA Astrophysics Data System (ADS)

    Bhatt, N. K.; Vyas, P. R.; Jani, A. R.; Gohel, V. B.

    The thermodynamic properties of 4f- and 5f-shell metals have been studied at high temperatures using mean-field potential approach. The MFP seen by the lattice ion is constructed in terms of the total energy-volume relation using local pseudopotentials due to Pandya et al. [Physica B 307, 138 (2001)]. We have calculated static compression, shock-wave compression, volume thermal expansion, isothermal and adiabatic bulk moduli (BT and BS), specific heats (CV and CP), thermodynamic Grüneisen parameter (γth), anharmonic contribution to the specific heat and temperature along shock Hugoniot for 4f (γ-Ce)- and 5f (fcc-Th)-shell metals. The results are well compared with the other theoretical and experimental findings, which ensure the use of pseudopotentials for studying thermodynamic properties at higher temperatures in case of lanthanides and actinides.

  8. Thermodynamical properties of triangular quantum wires: entropy, specific heat, and internal energy

    NASA Astrophysics Data System (ADS)

    Khordad, R.

    2016-07-01

    In the present work, thermodynamical properties of a GaAs quantum wire with equilateral triangle cross section are studied. First, the energy levels of the system are obtained by solving the Schrödinger equation. Second, the Tsallis formalism is applied to obtain entropy, internal energy, and specific heat of the system. We have found that the specific heat and entropy have certain physically meaningful values, which mean thermodynamic properties cannot take any continuous value, unlike classical thermodynamics in which they are considered as continuous quantities. Maximum of entropy increases with increasing the wire size. The specific heat is zero at special temperatures. Specific heat decreases with increasing temperature. There are several peaks in specific heat, and these are dependent on quantum wire size.

  9. Thermodynamical properties of Zr-based bulk metallic glasses

    NASA Astrophysics Data System (ADS)

    Gaur, Jitendra; Mishra, R. K.

    2015-11-01

    The temperature dependence of Gibb's free energy difference (ΔG), entropy difference (ΔS) and enthalpy difference (ΔH) between the undercooled melt and the corresponding equilibrium solid phases of bulk metallic glass (BMG) forming melts has been proved to be very useful in the study of their thermodynamical behavior. The present study is made by calculating ΔG, ΔS and ΔH in the entire temperature range Tm (melting temperature) to Tg (glass transition temperature) for three Zr-based samples of BMGs: Zr57Cu15.4Ni12.6Al10Nb5, Zr41.2Ti13.8Ni10Cu12.5Be22.5 and Zr58.5Cu15.6Ni12.8Al10.3Nb2.8. The study is made on the basis of Taylor's series expansion and a comparative study is also performed between the present result and the result obtained in the framework of expansions proposed by earlier workers, and also with the experimental results. An attempt has also been made to study the glass forming ability for BMGs.

  10. Dynamics and thermodynamic properties of CXCL7 chemokine.

    PubMed

    Herring, Charles A; Singer, Christopher M; Ermakova, Elena A; Khairutdinov, Bulat I; Zuev, Yuriy F; Jacobs, Donald J; Nesmelova, Irina V

    2015-11-01

    Chemokines form a family of signaling proteins mainly responsible for directing the traffic of leukocytes, where their biological activity can be modulated by their oligomerization state. We characterize the dynamics and thermodynamic stability of monomer and homodimer structures of CXCL7, one of the most abundant platelet chemokines, using experimental methods that include circular dichroism (CD) and nuclear magnetic resonance (NMR) spectroscopy, and computational methods that include the anisotropic network model (ANM), molecular dynamics (MD) simulations and the distance constraint model (DCM). A consistent picture emerges for the effects of dimerization and Cys5-Cys31 and Cys7-Cys47 disulfide bonds formation. The presence of disulfide bonds is not critical for maintaining structural stability in the monomer or dimer, but the monomer is destabilized more than the dimer upon removal of disulfide bonds. Disulfide bonds play a key role in shaping the characteristics of native state dynamics. The combined analysis shows that upon dimerization flexibly correlated motions are induced between the 30s and 50s loop within each monomer and across the dimer interface. Interestingly, the greatest gain in flexibility upon dimerization occurs when both disulfide bonds are present, and the homodimer is least stable relative to its two monomers. These results suggest that the highly conserved disulfide bonds in chemokines facilitate a structural mechanism that is tuned to optimally distinguish functional characteristics between monomer and dimer. PMID:26297927

  11. Thermodynamic properties of lanthanide metals in liquid bismuth

    NASA Astrophysics Data System (ADS)

    Yamana, Hajimu; Sheng, Jiawei; Souda, Naohiko; Moriyama, Hirotake

    2001-04-01

    Thermodynamic quantities of La, Gd, Tb, and Dy in liquid bismuth were experimentally determined by electromotive force (EMF) measurement using a cell consisting of molten alkaline chloride and liquid bismuth. Excess Gibbs energy changes and activity coefficients were determined at varying concentrations and temperatures. Through their temperature dependence, corresponding enthalpy changes and entropy changes were determined. The excess enthalpy changes of La, Gd, Tb, and Dy in liquid bismuth in a temperature range from 850 to 1100 K were evaluated to be, -221.54±2.31, -202.25±1.80, -199.83±0.55, and -193.80±0.99 kJ/mol, respectively. The systematic variation of excess enthalpy change of lanthanides along the 4f-series was discussed. As a result, it was found that the excess enthalpy changes of La, Gd, Tb, Dy, and Er are likely to depend linearly on the 2/3 power of their metallic volume.

  12. Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Zhuang, Houlong; Chen, Mohan; Carter, Emily A.

    2016-06-01

    Magnesium-aluminum (Mg-Al) alloys are important metal alloys with a wide range of engineering applications. We investigate the elastic and thermodynamic properties of Mg, Al, and four stoichiometric Mg-Al compounds including Mg17Al12 , Mg13Al14 , and Mg23Al30 , and MgAl2 with orbital-free density-functional theory (OFDFT). We first calculate the lattice constants, zero-temperature formation energy, and independent elastic constants of these six materials and compare the results to those computed via Kohn-Sham DFT (KSDFT) benchmarks. We obtain excellent agreement between these two methods. Our calculated elastic constants of hexagonal close-packed Mg and face-centered-cubic Al are also consistent with available experimental data. We next compute their phonon spectra using the force constants extracted from the very fast OFDFT calculations, because such calculations are computationally challenging using KSDFT. This is especially the case for the Mg23Al30 compound, whose 3 ×3 ×3 supercell consists of 1431 atoms. We finally employ the quasiharmonic approximation to investigate temperature-dependent thermodynamic properties, including formation energies, heat capacities, and thermal expansion of the four Mg-Al intermetallic compounds. The calculated heat capacity and thermal expansion of both Mg and Al agree well with experimental data. We additionally find that Mg13Al14 and MgAl2 are both unstable, consistent with their absence from the equilibrium Mg-Al phase diagram. Our work demonstrates that OFDFT is an efficient and accurate quantum-mechanical computational tool for predicting elastic and thermodynamic properties of complicated Mg-Al alloys and also should be applicable to many other engineering alloys.

  13. Levitation calorimetry. IV - The thermodynamic properties of liquid cobalt and palladium.

    NASA Technical Reports Server (NTRS)

    Treverton, J. A.; Margrave, J. L.

    1971-01-01

    Some of the thermodynamic properties of liquid cobalt and palladium investigated by means of levitation calorimetry are reported and discussed. The presented data include the specific heats and heats of fusion of the liquid metals, and the emissivities of the liquid metal surfaces.

  14. The Problem of Counting the Number of Molecules and Calculating Thermodynamic Properties.

    ERIC Educational Resources Information Center

    Torres, Luis Alfonso; And Others

    1995-01-01

    Presents an experimental approach to illustrate that the thermodynamic properties of a system can be considered as the average of mechanical variables. Discusses the Knudsen effusion method to count the number of molecules, vapor pressure, the piezoelectric effect, the experimental setup, and sample experimental results. (JRH)

  15. Iodine, bromine, and chlorine. Liquid and solid states and thermodynamic properties

    SciTech Connect

    Slavin, A.A.; Abramzon, A.A.; Slavina, Z.N.; Komarov, E.V.; Puchkov, A.I.

    1987-10-20

    The authors describe a method of determining, experimentally and mathematically, the solubility and such thermodynamic properties as sublimation heats, solution heats, and melting points among others for iodine, bromine, and chlorine. Transition temperature dependence on vapor pressure is determined and solubility in water and a number of organic solvents, including benzene, carbon disulfide, carbon tetrachloride, cyclohexane, and other alkanes. The analysis incorporated calorimetry.

  16. Thermoelectric and thermodynamic properties of half-Heulser alloy YPdSb from first principles calculations

    SciTech Connect

    Kong, Fanjie; Hu, Yanfei; Hou, Haijun; Liu, Yanhua; Wang, Baolin; Wang, Lili

    2012-12-15

    The structural, electronic, thermoelectric and thermodynamic properties of ternary half-Heusler compound YPdSb are investigated using the first principle calculations. It is found that YPdSb is an indirect semiconductor. The calculated band gap is 0.161 eV with spin-orbital coupling including and 0.235 eV without spin-orbital coupling including, respectively. The electronic transport properties are obtained via Boltzman transport theory. The predicted Seebeck coefficient is 240 {mu}V/K and the thermoelectric performance can be optimized by n-type doping at room temperature. Moreover, the lattice dynamical results regarding the phonon dispersion curves, phonon density of states and thermodynamic properties are reported. Thermodynamics (heat capacity and Debye temperature) as well as mean phonon free path and the thermal conductivity in a temperature range of 0-300 K are determined. - Graphical Abstract: (a) The dependence of the Seebeck coefficient on chemical potential at 300 K. (b) The dependence of the thermopower factor on chemical potential at 300 K. Highlights: Black-Right-Pointing-Pointer The Seebeck coefficient and the thermopower factor are calculated. Black-Right-Pointing-Pointer The lattice dynamics and thermodynamic properties are obtained.

  17. Two-fluid theory and thermodynamic properties of liquid mixtures. Application to hard-sphere mixtures

    PubMed Central

    Brandani, V.; Prausnitz, J. M.

    1982-01-01

    This paper is the second of three describing a two-fluid theory of binary liquid mixtures. The general theory presented in the preceding paper is used to derive a model for calculating thermodynamic properties of hard-sphere mixtures. Calculations indicate that desirable boundary conditions are satisfied. PMID:16593220

  18. Defining allowable physical property variations for high accurate measurements on polymer parts

    NASA Astrophysics Data System (ADS)

    Mohammadi, A.; Sonne, M. R.; Madruga, D. G.; De Chiffre, L.; Hattel, J. H.

    2016-06-01

    Measurement conditions and material properties have a significant impact on the dimensions of a part, especially for polymers parts. Temperature variation causes part deformations that increase the uncertainty of the measurement process. Current industrial tolerances of a few micrometres demand high accurate measurements in non-controlled ambient. Most of polymer parts are manufactured by injection moulding and their inspection is carried out after stabilization, around 200 hours. The overall goal of this work is to reach ±5μm in uncertainty measurements a polymer products which is a challenge in today`s production and metrology environments. The residual deformations in polymer products at room temperature after injection molding are important when micrometer accuracy needs to be achieved. Numerical modelling can give a valuable insight to what is happening in the polymer during cooling down after injection molding. In order to obtain accurate simulations, accurate inputs to the model are crucial. In reality however, the material and physical properties will have some variations. Although these variations may be small, they can act as a source of uncertainty for the measurement. In this paper, we investigated how big the variation in material and physical properties are allowed in order to reach the 5 μm target on the uncertainty.

  19. An accurate parameterization of the infrared radiative properties of cirrus clouds for climate models

    SciTech Connect

    Fu, Q.; Sun, W.B.; Yang, P.

    1998-09-01

    An accurate parameterization is presented for the infrared radiative properties of cirrus clouds. For the single-scattering calculations, a composite scheme is developed for randomly oriented hexagonal ice crystals by comparing results from Mie theory, anomalous diffraction theory (ADT), the geometric optics method (GOM), and the finite-difference time domain technique. This scheme employs a linear combination of single-scattering properties from the Mie theory, ADT, and GOM, which is accurate for a wide range of size parameters. Following the approach of Q. Fu, the extinction coefficient, absorption coefficient, and asymmetry factor are parameterized as functions of the cloud ice water content and generalized effective size (D{sub ge}). The present parameterization of the single-scattering properties of cirrus clouds is validated by examining the bulk radiative properties for a wide range of atmospheric conditions. Compared with reference results, the typical relative error in emissivity due to the parameterization is {approximately}2.2%. The accuracy of this parameterization guarantees its reliability in applications to climate models. The present parameterization complements the scheme for the solar radiative properties of cirrus clouds developed by Q. Fu for use in numerical models.

  20. Low-Temperature Thermodynamic Properties of a One-Dimensional Generalized Wigner Crystal

    NASA Astrophysics Data System (ADS)

    Slavin, V.

    The low-temperature thermodynamic properties of a one-dimensional generalized Wigner crystal at arbitrary values of electron density and arbitrary number of interacting electrons are studied. The modified transfer-matrixes method is applied. It is shown that increasing the number of interacting electrons leads to the appearance of more and more fine "stairs" in low-temperature dependence of chemical potential against electron density. An influence of the disorder in host-lattice site positions on thermodynamic characteristics of the system is considered. It is established that the disorder destroys the "stairs".

  1. Prediction of thermodynamic and surface properties of Pb-Hg liquid alloys at different temperatures

    NASA Astrophysics Data System (ADS)

    Yadav, S. K.; Jha, L. N.; Jha, I. S.; Singh, B. P.; Koirala, R. P.; Adhikari, D.

    2016-06-01

    The thermodynamic properties, such as free energy of mixing, heat of mixing, activity and structural properties, such as concentration fluctuation in long wavelength limit, short-range order parameter of Pb-Hg liquid alloy at 600 K have been calculated using theoretical modelling. It has then been correlated with modified Butler model to compute the surface tension of the alloys at different temperatures. The Pb-Hg system at 600 K is found to be ordering at higher concentration of Pb.

  2. Thermodynamic model for calorimetric and phase coexistence properties of coal derived fluids

    SciTech Connect

    Kabadi, V.N.

    1990-01-01

    A model for phase equilibria of coal derived liquids is to be extended to include calorimetric properties as well. To accomplish this satisfactorily, the proposed work includes three tasks: (1) Refinement of the characterization procedure to include distribution of sulfur, oxygen, and nitrogen heteroatoms in coal liquids; (2) Measurement of high temperature (up to 400{degrees}C) and high pressure (up to 1000 psi) VLE data for binary systems of selected model compounds; and (3) Development of the thermodynamic model. The final product will include a computer program which with measurable properties of coal liquids as input, will give results for phase coexistence properties and excess enthalpies in the liquid phase. Efforts are continuing to apply the new thermodynamic model for VLE and enthalpy predictions for coal liquids by the methods of continuous thermodynamics. Recently, Thompson, Brobst and Hankinson have developed an equation of state that represents compressibilities of liquids very well. The authors have undertaken the task of combining this equation of state with their thermodynamic model to provide a comprehensive model for high pressure liquid mixtures. Calibration and preliminary set-up procedure for the VLE apparatus with the new liquid level sensor have been completed. The apparatus is currently being tested with the binary system quinoline-tetralin. Chromatographic characterization work was delayed because of complexities of the calibration procedure and tedious calculations necessary for number average and weight average molecular weights. Results on the chromatographic studies are being deferred until computer software is received.

  3. Thermodynamic properties of supercritical carbon dioxide: Widom and Frenkel lines.

    PubMed

    Fomin, Yu D; Ryzhov, V N; Tsiok, E N; Brazhkin, V V

    2015-02-01

    Supercritical fluids are widely used in a number of important technological applications, yet the theoretical progress in the field has been rather moderate. Fairly recently, a new understanding of the liquidlike and gaslike properties of supercritical fluids has come to the fore, particularly with the advent of the Widom and Frenkel lines that aim to demarcate different physical properties on the phase diagram. Here, we report the results of a computational study of supercritical carbon dioxide, one of the most important fluids in the chemical industry. We study the response functions of CO_{2} in the supercritical state and calculate the locations of their maxima (Widom lines). We also report the preliminary calculations of the Frenkel line, the line of crossover of microscopic dynamics of particles. Our insights are relevant to physical processes in the atmosphere of Venus and its evolution. PMID:25768462

  4. First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium

    NASA Astrophysics Data System (ADS)

    Noh, Seunghyo; Kwak, Dohyun; Lee, Juseung; Kang, Joonhee; Han, Byungchan

    2014-03-01

    We utilized first-principles density-functional-theory (DFT) calculations to evaluate the thermodynamic feasibility of a pyroprocessing methodology for reducing the volume of high-level radioactive materials and recycling spent nuclear fuels. The thermodynamic properties of transuranium elements (Pu, Np and Cm) were obtained in electrochemical equilibrium with a LiCl-KCl molten salt as ionic phases and as adsorbates on a W(110) surface. To accomplish the goal, we rigorously calculated the double layer interface structures on an atomic resolution, on the thermodynamically most stable configurations on W(110) surfaces and the chemical activities of the transuranium elements for various coverages of those elements. Our results indicated that the electrodeposition process was very sensitive to the atomic level structures of Cl ions at the double-layer interface. Our studies are easily expandable to general electrochemical applications involving strong redox reactions of transition metals in non-aqueous solutions.

  5. Low-Temperature Thermodynamic Properties of Superconducting Antiperovskite CdCNi_3

    NASA Astrophysics Data System (ADS)

    Szczȩśniak, R.; Durajski, A. P.; Skoczylas, K. M.; Herok, Ł.

    2016-06-01

    We investigate the thermodynamic parameters of the superconducting antiperovskite CdCNi_3 using the Eliashberg approach which is an excellent tool to the exact characterization of the conventional superconductors. In particular, we reproduce the measured superconducting transition temperature (T_C=3.2 K) for a high value of the Coulomb pseudopotential (μ ^{star }C=0.22). Then we determine the energy gap, the thermodynamic critical field and the specific heat for the superconducting and normal state. On this basis, we show that the thermodynamic properties of CdCNi_3 differ slightly from the prediction of the Bardeen-Cooper-Schrieffer theory, which means that CdCNi_3 is a medium-coupling superconductor in contrast to related strong-coupling MgCNi_3.

  6. Predicting the thermodynamic properties of gold nanoparticles using different force fields

    NASA Astrophysics Data System (ADS)

    Park, Yongjin

    The objective of this research was to learn how to predict the thermodynamic properties of gold nanoparticles using computational tools. The lowest energy structures of gold nanoparticles of various sizes were determined and thermodynamic properties such as the free energy (F), internal energy (U), entropy (S), and specific heat (Cv) of the gold nanoparticles were investigated using a fully-atomistic Monte Carlo simulation method that utilizes a modified Wang-Landau algorithm. Eight well-known force fields for metallic systems were employed to model gold nanoparticles: the Lennard-Jones potential (LJ), the Lennard-Jones potential with Heinz's parameterization (LJH), the Gupta potential, the Sutton-Chen potential (SC), the Sutton-Chen potential with Pawluk's parameterization for small clusters (SCP), the Quantum Sutton-Chen potential (Q-SC), the Embedded Atom Method (EAM) by Cai and Ye, and the empirical potential for gold proposed by Olivier and coworkers (POT). Subsequently, we explored the accuracy of each force field in the description of the thermodynamic behavior of gold nanoparticles. The thermodynamic properties of gold nanoparticles were computed from the Density of States which was obtained as a result of the Monte Carlo simulation. Afterwards, the melting point of gold nanoparticles was determined from the behavior of the calculated thermodynamic properties and was compared with theory, experimental observations and other simulation results. The force fields employed predicted melting points of gold nanoparticles over a wide range of temperatures. A thorough comparison with the available experimental observations showed that the Quantum Sutton-Chen potential (Q-SC) correctly described the melting behavior of gold nanoparticles with sizes smaller than 1.3 nanometers.

  7. Accurate transport properties for H–CO and H–CO{sub 2}

    SciTech Connect

    Dagdigian, Paul J.

    2015-08-07

    Transport properties for collisions of hydrogen atoms with CO and CO{sub 2} have been computed by means of quantum scattering calculations. The carbon oxides are important species in hydrocarbon combustion. The following potential energy surfaces (PES’s) for the interaction of the molecule fixed in its equilibrium geometry were employed: for H–CO, the PES was taken from the work of Song et al. [J. Phys. Chem. A 117, 7571 (2013)], while the PES for H–CO{sub 2} was computed in this study by a restricted coupled cluster method that included single, double, and (perturbatively) triple excitations. The computed transport properties were found to be significantly different from those computed by the conventional approach that employs isotropic Lennard-Jones (12-6) potentials. The effect of using the presently computed accurate transport properties in 1-dimensional combustion simulations of methane-air flames was investigated.

  8. Accurate transport properties for H-CO and H-CO2

    NASA Astrophysics Data System (ADS)

    Dagdigian, Paul J.

    2015-08-01

    Transport properties for collisions of hydrogen atoms with CO and CO2 have been computed by means of quantum scattering calculations. The carbon oxides are important species in hydrocarbon combustion. The following potential energy surfaces (PES's) for the interaction of the molecule fixed in its equilibrium geometry were employed: for H-CO, the PES was taken from the work of Song et al. [J. Phys. Chem. A 117, 7571 (2013)], while the PES for H-CO2 was computed in this study by a restricted coupled cluster method that included single, double, and (perturbatively) triple excitations. The computed transport properties were found to be significantly different from those computed by the conventional approach that employs isotropic Lennard-Jones (12-6) potentials. The effect of using the presently computed accurate transport properties in 1-dimensional combustion simulations of methane-air flames was investigated.

  9. Optical and thermodynamic properties of a plastic plasma

    SciTech Connect

    Kamrukov, A.S.; Kozlov, N.P.; Protasov, Yu.S.; Chuvashev, S.N.

    1987-10-01

    The results of calculating the properties of an equilibrium plasma of plastic at a temperature of from 1 to 100 eV are given, according to which it is possible to model the radiation-gas-dynamic processes in the multigroup approximation. The techniques for determining the radiative absorption coefficient provided for calculating the photoionized spectra in the vacuum ultraviolet while taking into account the observed similarity in cross section, individual consideration of the contributions of numerous calculations (up to 100 per ion) of the excited states, bremsstrahlung photo-processes, negative ions, etc. The results of the calculations are discussed.

  10. Thermodynamic and mechanical properties of TiC from ab initio calculation

    SciTech Connect

    Dang, D. Y.; Fan, J. L.; Gong, H. R.

    2014-07-21

    The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature, while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.

  11. An Equation of State for the Thermodynamic Properties of Cyclohexane

    SciTech Connect

    Zhou, Yong Liu, Jun; Penoncello, Steven G.; Lemmon, Eric W.

    2014-12-15

    An equation of state for cyclohexane has been developed using the Helmholtz energy as the fundamental property with independent variables of density and temperature. Multi-property fitting technology was used to fit the equation of state to data for pρT, heat capacities, sound speeds, virial coefficients, vapor pressures, and saturated densities. The equation of state was developed to conform to the Maxwell criteria for two-phase vapor-liquid equilibrium states, and is valid from the triple-point temperature to 700 K, with pressures up to 250 MPa and densities up to 10.3 mol dm{sup −3}. In general, the uncertainties (k = 2, indicating a level of confidence of 95%) in density for the equation of state are 0.1% (liquid and vapor) up to 500 K, and 0.2% above 500 K, with higher uncertainties within the critical region. Between 283 and 473 K with pressures lower than 30 MPa, the uncertainty is as low as 0.03% in density in the liquid phase. The uncertainties in the speed of sound are 0.2% between 283 and 323 K in the liquid, and 1% elsewhere. Other uncertainties are 0.05% in vapor pressure and 2% in heat capacities. The behavior of the equation of state is reasonable within the region of validity and at higher and lower temperatures and pressures. A detailed analysis has been performed in this article.

  12. Thermodynamic properties and atomic structure of Ca-based liquid alloys

    NASA Astrophysics Data System (ADS)

    Poizeau, Sophie

    To identify the most promising positive electrodes for Ca-based liquid metal batteries, the thermodynamic properties of diverse Ca-based liquid alloys were investigated. The thermodynamic properties of Ca-Sb alloys were determined by emf measurements. It was found that Sb as positive electrode would provide the highest voltage for Ca-based liquid metal batteries (1 V). The price of such a battery would be competitive for the grid-scale energy storage market. The impact of Pb, a natural impurity of Sb, was predicted successfully and confirmed via electrochemical measurements. It was shown that the impact on the open circuit voltage would be minor. Indeed, the interaction between Ca and Sb was demonstrated to be much stronger than between Ca and Pb using thermodynamic modeling, which explains why the partial thermodynamic properties of Ca would not vary much with the addition of Pb to Sb. However, the usage of the positive electrode would be reduced, which would limit the interest of a Pb-Sb positive electrode. Throughout this work, the molecular interaction volume model (MIVM) was used for the first time for alloys with thermodynamic properties showing strong negative deviation from ideality. This model showed that systems such as Ca-Sb have strong short-range order: Ca is most stable when its first nearest neighbors are Sb. This is consistent with what the more traditional thermodynamic model, the regular association model, would predict. The advantages of the MIVM are the absence of assumption regarding the composition of an associate, and the reduced number of fitting parameters (2 instead of 5). Based on the parameters derived from the thermodynamic modeling using the MIVM, a new potential of mixing for liquid alloys was defined to compare the strength of interaction in different Ca-based alloys. Comparing this trend with the strength of interaction in the solid state of these systems (assessed by the energy of formation of the intermetallics), the systems with

  13. Impact of pairing on thermodynamical properties of stellar matter

    NASA Astrophysics Data System (ADS)

    Burrello, S.; Aymard, F.; Colonna, M.; Gulminelli, F.; Raduta, Ad. R.

    2016-05-01

    Superfluidity in the crust is a key ingredient for the cooling properties of proto-neutron stars. Investigations on crust superfluidity carried out so far typically assumed that the cluster component was given by a single representative nucleus and did not consider the fact that at finite temperature a wide distribution of nuclei is expected to be populated at a given crust pressure condition. We want to assess the importance of this distribution on the calculation of the heat capacity in the inner crust, in the framework of an extended NSE model. We additionally show that it is very important to consider the temperature evolution of the proton fraction, imposed by the β-equilibrium condition, for a quantitatively reliable estimation of the heat capacity.

  14. Study of the thermodynamic properties of CeO{sub 2} from ab initio calculations: The effect of phonon-phonon interaction

    SciTech Connect

    Niu, Zhen-Wei; Zeng, Zhao-Yi; Hu, Cui-E; Cai, Ling-Cang; Chen, Xiang-Rong

    2015-01-07

    The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.

  15. Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2 -based nanotubes.

    PubMed

    Bandura, Andrei V; Porsev, Vitaly V; Evarestov, Robert A

    2016-03-15

    A zone-folding (ZF) approach is applied for the estimation of the phonon contributions to thermodynamic properties of carbon-and ZrS2 -based nanotubes (NTs) of hexagonal morphology with different chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of NTs using PBE0 hybrid exchange-correlation functional. The phonon contribution to the stability of NTs proved to be negligible for the internal energy and small for the Helmholtz free energy. It is found that the ZF approach allows us an accurate estimation of phonon contributions to internal energy, but slightly overestimates the phonon contributions to entropy. © 2015 Wiley Periodicals, Inc. PMID:26519863

  16. Thermodynamic Properties of Nitrogen Including Liquid and Vapor Phases from 63K to 2000K with Pressures to 10,000 Bar

    NASA Technical Reports Server (NTRS)

    Jacobsen, Richard T.; Stewart, Richard B.

    1973-01-01

    Tables of thermodynamic properties of nitrogen are presented for the liquid and vapor phases for temperatures from the freezing line to 2000K and pressures to 10,000 bar. The tables include values of density, internal energy, enthalpy, entropy, isochoric heat capacity, isobaric heat capacity velocity of sound, the isotherm derivative, and the isochor derivative. The thermodynamic property tables are based on an equation of state, P=P (p,T), which accurately represents liquid and gaseous nitrogen for the range of pressures and temperatures covered by the tables. Comparisons of property values calculated from the equation of state with measured values for P-p-T, heat capacity, enthalpy, latent heat, and velocity of sound are included to illustrate the agreement between the experimental data and the tables of properties presented here. The coefficients of the equation of state were determined by a weighted least squares fit to selected P-p-T data and, simultaneously, to isochoric heat capacity data determined by corresponding states analysis from oxygen data, and to data which define the phase equilibrium criteria for the saturated liquid and the saturated vapor. The vapor pressure equation, melting curve equation, and an equation to represent the ideal gas heat capacity are also presented. Estimates of the accuracy of the equation of state, the vapor pressure equation, and the ideal gas heat capacity equation are given. The equation of state, derivatives of the equation, and the integral functions for calculating derived thermodynamic properties are included.

  17. Vibrational and thermodynamic properties of α-, β-, γ-, and 6, 6, 12-graphyne structures.

    PubMed

    Perkgöz, Nihan Kosku; Sevik, Cem

    2014-05-01

    Electronic, vibrational, and thermodynamic properties of different graphyne structures, namely α-, β-, γ-, and 6, 6, 12-graphyne, are investigated through first principles-based quasi-harmonic approximation by using phonon dispersions predicted from density-functional perturbation theory. Similar to graphene, graphyne was shown to exhibit a structure with extraordinary electronic features, mechanical hardness, thermal resistance, and very high conductivity from different calculation methods. Hence, characterizing its phonon dispersions and vibrational and thermodynamic properties in a systematic way is of great importance for both understanding its fundamental molecular properties and also figuring out its phase stability issues at different temperatures. Thus, in this research work, thermodynamic stability of different graphyne allotropes is assessed by investigating vibrational properties, lattice thermal expansion coefficients, and Gibbs free energy. According to our results, although the imaginary vibrational frequencies exist for β-graphyne, there is no such a negative behavior for α-, γ-, and 6, 6, 12-graphyne structures. In general, the Grüneisen parameters and linear thermal expansion coefficients of these structures are calculated to be rather more negative when compared to those of the graphene structure. In addition, the predicted difference between the binding energies per atom for the structures of graphene and graphyne points out that graphyne networks have relatively lower phase stability in comparison with the graphene structures. PMID:24737253

  18. Thermodynamic properties by non-calorimetric methods. Progress report, August 1, 1988--July 31, 1989

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Collier, W.B.; Strube, M.M. |

    1989-12-31

    This three year research program provides a valuable complement to the experimental programs currently in progress at NIPER for the Advanced Research and Technology Development (AR and TD) and Advanced Exploration and Process Technology (AEPT) divisions of the Department of Energy. These experimental programs are focused on the calorimetric determination of thermodynamic properties of key polynuclear heteroatom-containing aromatic molecules. This project for the Office of Energy Research focuses on the non-calorimetric determination of thermodynamic properties through the extension of existing correlation methodologies and through molecular spectroscopy with statistical mechanics. The paper discusses progress in three areas: (1) Improvement of thermochemical and thermophysical property predictions via enhancement of group-contribution methods using two approaches, namely, development and improvement of group-contribution parameters via correlations involving the expanded modern thermodynamics data base and development of group-contribution parameters via molecular spectroscopy and statistical mechanics of key monocyclic organic compounds; (2) Molecular spectroscopy and statistical mechanics: equipment development and developments in interpretation and assignment of spectra; and (3) Thermophysical property correlations.

  19. Theoretical Investigations on the Elastic and Thermodynamic Properties of Rhenium Phosphide

    NASA Astrophysics Data System (ADS)

    Wei, Qun; Yan, Haiyan; Zhu, Xuanmin; Lin, Zhengzhe; Yao, Ronghui

    2016-01-01

    Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re2P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re2P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.

  20. The thermodynamic properties of 2-methylaniline and trans-(R,S)- decahydroquinoline

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Nguyen, A.; Knipmeyer, S.E.

    1990-02-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties for 2-methylaniline and trans-(R,S)-decahydroquinoline are reported. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (dsc). Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas at selected temperatures for both compounds. Critical properties were determined for 2-methylaniline with the dsc. Measured combustion enthalpies, vapor pressures, critical properties, and ideal-gas entropies were compared with estimated and experimental literature values. 59 refs., 7 figs., 15 tabs.

  1. Electronic structure and thermodynamic properties of Cu3V2O8 compound

    NASA Astrophysics Data System (ADS)

    Jezierski, Andrzej; Kaczkowski, Jakub

    2015-10-01

    The electronic structure and thermodynamic properties of Cu3V2O8 compound for three structures (P-1, P21/c and Cmca) are reported. The calculations are performed by using full-potential local orbital minimum basis method. The total electronic densities of states for all structures have the similar shape but the details are different. The thermodynamic properties (the bulk modulus B, Gibbs free energy, Debye temperature ΘD) are calculated in quasiharmonic Debye-Grüneisen model using the equation of states in the form of Murnaghan, Birch-Murnaghan, Poirier-Tarantola and Vinet. Our ab initio results indicate that α(P-1) phase is stable below 839 K, β(P21/c) and γ(Cmca) phases can exist in the region of 839 K < T < 875 K, however above T = 875 K only γ(Cmca) phase is observed.

  2. Elastic and thermodynamic properties of Fe3Ga from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Lin, Ya-Ning; Li, Lin-Ling; Yan, Xiang-Hong; Zhang, Ya-Ping; Zhang, Dong-yun; Zhang, Peng

    2016-03-01

    First-principles calculations within the framework of density functional theory (DFT) are performed to investigate the elastic and thermodynamic properties of DO3-type Fe3Ga alloy. The obtained lattice constants and the bulk modulus are in good agreement with available experimental data. In terms of the calculated formation energy and Poisson's ratio, the Fe3Ga alloy is mechanically stable and exhibit a negative Poisson's ratio of -0.81 along the <110> direction. The thermodynamic properties such as the Gibbs free energy, thermal expansion, and the specific heat are obtained by the first-principles phonon calculations with the quasiharmonic approximation method. The predicted coefficient of linear thermal expansion and specific heat may provide a helpful reference for experimental work.

  3. Fluorination effects on the thermodynamic, thermophysical and surface properties of ionic liquids

    PubMed Central

    Reis, P. M.; Carvalho, P. J.; Lopes-da-Silva, J. A.; Esperança, J. M. S. S.; Araújo, J. M. M.; Rebelo, L. P. N.; Freire, M. G.; Pereiro, A. B.

    2016-01-01

    This paper reports the thermal, thermodynamic, thermophysical and surface properties of eight ionic liquids with fluorinated alkyl side chain lengths equal or greater than four carbon atoms. Melting and decomposition temperatures were determined together with experimental densities, surface tensions, refractive indices, dynamic viscosities and ionic conductivities in a temperature interval ranging from 293.15 to 353.15 K. The surface properties of these fluorinated ionic liquids were discussed and several thermodynamic functions, as well as critical temperatures, were estimated. Coefficients of isobaric thermal expansion, molecular volumes and free volume effects were calculated from experimental values of density and refractive index and compared with previous data. Finally, Walden plots were used to evaluate the ionicity of the investigated ionic liquids.

  4. Ab Initio Calculation of Structure and Thermodynamic Properties of Zintl Aluminide SrAl2

    NASA Astrophysics Data System (ADS)

    Fu, Zhi-Jian; Jia, Li-Jun; Xia, Ji-Hong; Tang, Ke; Li, Zhao-Hong; Sun, Xiao-Wei; Chen, Qi-Feng

    2015-12-01

    The structural and thermodynamic properties of the orthorhombic and cubic structure SrAl2 at pressure and temperature are investigated by using the ab initio plane-wave pseudopotential density functional theory methodwithin the generalised gradient approximation (GGA). The calculated lattice parameters are in agreement with the available experimental data and other theoretical results. The phase transition predicted takes place at 0.5 GPa from the orthorhombic to the cubic structure at zero temperature. The thermodynamic properties of the zinc-blende structure SrAl2 are calculated by the quasi-harmonic Debye model. The pressure-volume relationship and the variations inthe thermal expansion α are obtained systematically in the pressure and temperature ranges of 0-5 GPa and 0-500 K, respectively.

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

    NASA Astrophysics Data System (ADS)

    Romanowska, Jolanta; Kotowski, Sławomir; Zagula-Yavorska, Maryana

    2014-10-01

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

  6. Thermodynamic properties of liquid Au–Cu–Sn alloys determined from electromotive force measurements

    PubMed Central

    Guo, Zhongnan; Hindler, Michael; Yuan, Wenxia; Mikula, Adolf

    2011-01-01

    The thermodynamic properties of the ternary Au–Cu–Sn system were determined with the electromotive force (EMF) method using a liquid electrolyte. Three different cross-sections with constant Au:Cu ratios of 3:1, 1:1, and 1:3 were applied to measure the thermodynamic properties of the ternary system in the temperature range between the liquidus temperature of the alloys and 1023 K. The partial free energies of Sn in liquid Au–Cu–Sn alloys were obtained from EMF data. The integral Gibbs free energy and the integral enthalpy at 900 K were calculated by Gibbs–Duhem integration. The ternary interaction parameters were evaluated using the Redlich–Kister–Muggianu polynomial. PMID:22039311

  7. Structural, elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride

    NASA Astrophysics Data System (ADS)

    Xing, Mengjiang; Li, Binhua; Yu, Zhengtao; Chen, Qi

    2016-04-01

    The structural, mechanical, electronic and thermodynamic properties of the tetragonal structure germanium carbonitride (t-GeCN) were first investigated using the density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation and the local density approximation. The elastic constants have confirmed that the t-GeCN is mechanically stable and phonon spectra have confirmed that the t-GeCN is dynamically stable. The anisotropy studies show that t-GeCN exhibits a larger anisotropy in its Poisson's ratio, Young's modulus, shear modulus, sound velocities and universal elastic anisotropy index. Electronic structure study shows that t-GeCN is an indirect semiconductor with band gap of 0.628 eV. The thermodynamic properties of t-GeCN, including Debye temperature, heat capacity, Grüneisen parameter and thermal expansion coefficient are investigated utilizing the quasi-harmonic Debye model.

  8. Coarse-grained red blood cell model with accurate mechanical properties, rheology and dynamics.

    PubMed

    Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George E

    2009-01-01

    We present a coarse-grained red blood cell (RBC) model with accurate and realistic mechanical properties, rheology and dynamics. The modeled membrane is represented by a triangular mesh which incorporates shear inplane energy, bending energy, and area and volume conservation constraints. The macroscopic membrane elastic properties are imposed through semi-analytic theory, and are matched with those obtained in optical tweezers stretching experiments. Rheological measurements characterized by time-dependent complex modulus are extracted from the membrane thermal fluctuations, and compared with those obtained from the optical magnetic twisting cytometry results. The results allow us to define a meaningful characteristic time of the membrane. The dynamics of RBCs observed in shear flow suggests that a purely elastic model for the RBC membrane is not appropriate, and therefore a viscoelastic model is required. The set of proposed analyses and numerical tests can be used as a complete model testbed in order to calibrate the modeled viscoelastic membranes to accurately represent RBCs in health and disease. PMID:19965026

  9. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    DOE PAGESBeta

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O. Anatole; Müller, Klaus -Robert; Tkatchenko, Alexandre

    2015-06-04

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstratemore » prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.« less

  10. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    SciTech Connect

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O. Anatole; Müller, Klaus -Robert; Tkatchenko, Alexandre

    2015-06-04

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

  11. Thermodynamical properties of small superconductors with a fixed number of particles

    NASA Astrophysics Data System (ADS)

    Gambacurta, Danilo; Lacroix, Denis

    2012-04-01

    The variation after projection approach is applied for the first time to the Richardson pairing Hamiltonian to describe the thermodynamics of small superconductors with a fixed number of particles. The minimization of the free energy is made by a direct diagonalization of the entropy. The variation after projection applied at finite temperature provides a perfect reproduction of the exact canonical properties of odd or even systems from very low to high temperatures.

  12. Quartz: heat capacities from 340 to 1000 K and revised values for the thermodynamic properties.

    USGS Publications Warehouse

    Hemingway, B.S.

    1987-01-01

    New heat-capacity data for quartz have been measured over the T interval 340-1000 K by differential scanning calorimetry. The data were combined with recent heat-content and heat-capacity data to provide a significantly revised set of thermodynamic properties for alpha -quartz and to resolve the problem of disparate heat-content and heat-capacity data for alpha - and beta -quartz.-J.A.Z.

  13. Ebulliometers for measuring the thermodynamic properties of fluids and fluid mixtures

    SciTech Connect

    Weber, L.A.; Silva, A.M.

    1994-09-01

    The design and operation of two ebulliometers is described. One is constructed of glass and is used for measuring vapor pressures of fluids at low reduced temperatures and pressures. The other is constructed of metal. It can be used for vapor pressure measurements, and also for the study of fluid mixture thermodynamics through the determination of the activity coefficients at infinite dilution. The advantages and potential problems associated with ebulliometers are described, and typical results are given for the properties of alternative refrigerants.

  14. Thermodynamic properties of nitrogen gas derived from measurements of sound speed. [for cryogenic wind tunnels

    NASA Technical Reports Server (NTRS)

    Younglove, B.; Mccarty, R. D.

    1979-01-01

    A virial equation of state for nitrogen was determined by use of newly measured speed-of-sound data and existing pressure-density-temperature data in a multiproperty-fitting technique. The experimental data taken were chosen to optimize the equation of state for a pressure range of 0 to 10 atm and for a temperature range of 60 to 350 K. Comparisons are made for thermodynamic properties calculated both from the new equation and from existing equations of state.

  15. Thermodynamic properties of hot nuclei within the self-consistent quasiparticle random-phase approximation

    SciTech Connect

    Hung, N. Quang; Dang, N. Dinh

    2010-10-15

    The thermodynamic properties of hot nuclei are described within the canonical and microcanonical ensemble approaches. These approaches are derived based on the solutions of the BCS and self-consistent quasiparticle random-phase approximation at zero temperature embedded into the canonical and microcanonical ensembles. The results obtained agree well with the recent data extracted from experimental level densities by the Oslo group for {sup 94}Mo, {sup 98}Mo, {sup 162}Dy, and {sup 172}Yb nuclei.

  16. Calculation of the Thermodynamic Properties of Silane and Disilane Derivatives and Modeling of the Thermolysis Process

    NASA Astrophysics Data System (ADS)

    Ezhov, Yu. S.

    2008-03-01

    Using the program package from the IVTANTERMO databank, the thermodynamic properties of CH3SiH3, CCl3SiH3, SiCl3CH3, SiCl3SiH3, SiCl3CCl3, and SiCl3SiCl3 were calculated and the thermolysis process was studied for CCl3SiH3, SiCl3CCl3, and SiCl3SiCl3.

  17. Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics.

    PubMed

    Červinka, Ctirad; Pádua, Agilio A H; Fulem, Michal

    2016-03-10

    This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid phase densities, radial and spatial distribution functions, and diffusive properties. Three homologous series of ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates, so that properties of 36 ILs are calculated in total. The trends of calculated properties are compared to available experimental data and thoroughly discussed in context of the homologous series. The calculated trends of the vaporization enthalpies within the series are supported by analyzing the structural properties of the ILs. An excellent agreement of calculated structural properties (liquid phase density) with the experimental counterparts is reached. The calculated enthalpic properties are overestimated considerably; thus, further development of the force fields for ILs is required. PMID:26848831

  18. Optimization of the thermodynamic properties and phase diagrams of P2O5-containing systems

    NASA Astrophysics Data System (ADS)

    Hudon, Pierre; Jung, In-Ho

    2014-05-01

    P2O5 is an important oxide component in the late stage products of numerous igneous rocks such as granites and pegmatites. Typically, P2O5 combines with CaO and crystallizes in the form of apatite, while in volatile-free conditions, Ca-whitlockite is formed. In spite of their interest, the thermodynamic properties and phase diagrams of P2O5-containg systems are not well known yet. In the case of the pure P2O5 for example, no experimental thermodynamic data are available for the liquid and the O and O' solid phases. As a result, we re-evaluated all the thermodynamic and phase diagram data of the P2O5 unary system [1]. Optimization of the thermodynamic properties and phase diagrams of the binary P2O5 systems was then performed including the Li2O-, Na2O-, MgO-, CaO-, BaO-, MnO-, FeO-, Fe2O3-, ZnO-, Al2O3-, and SiO2-P2O5 [2] systems. All available thermodynamic and phase equilibrium data were simultaneously reproduced in order to obtain a set of model equations for the Gibbs energies of all phases as functions of temperature and composition. In particular, the Gibbs energy of the liquid solution was described using the Modified Quasichemical Model [3-5] implemented in the FactSage software [6]. Thermodynamic modeling of the Li2O-Na2O-K2O-MgO-CaO-FeO-Fe2O3-Al2O3-SiO2 system, which include many granite-forming minerals such as nepheline, leucite, pyroxene, melilite, feldspar and spinel is currently in progress. [1] Jung, I.-H., Hudon, P. (2012) Thermodynamic assessment of P2O5. J. Am. Ceram. Soc., 95 (11), 3665-3672. [2] Rahman, M., Hudon, P. and Jung, I.-H. (2013) A coupled experimental study and thermodynamic modeling of the SiO2-P2O5 system. Metall. Mater. Trans. B, 44 (4), 837-852. [3] Pelton, A.D. and Blander, M. (1984) Computer-assisted analysis of the thermodynamic properties and phase diagrams of slags. Proc. AIME Symp. Metall. Slags Fluxes, TMS-AIME, 281-294. [4] Pelton, A.D. and Blander, M. (1986) Thermodynamic analysis of ordered liquid solutions by a modified

  19. Thermodynamic and transport properties of two-temperature SF{sub 6} plasmas

    SciTech Connect

    Wang Weizong; Rong Mingzhe; Wu Yi; Spencer, Joseph W.; Yan, Joseph D.; Mei, DanHua

    2012-08-15

    This paper deals with thermodynamic and transport properties of SF{sub 6} plasmas in a two-temperature model for both thermal equilibrium and non-equilibrium conditions. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and Guldberg-Waage equation according to deviation of van de Sanden et al. Transport properties including diffusion coefficient, viscosity, thermal conductivity, and electrical conductivity are calculated with most recent collision interaction potentials by adopting Devoto's electron and heavy particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of Chapman-Enskog method. The results are computed for various values of pressures from 0.1 atm to 10 atm and ratios of the electron temperature to the heavy particle temperature from 1 to 20 with electron temperature range from 300 to 40 000 K. In the local thermodynamic equilibrium regime, results are compared with available results of previously published studies.

  20. Correlation and prediction of thermodynamic properties of nonelectrolytes at infinite dilution in water over very wide temperature and pressure ranges (2000 K and 10 GPa)

    NASA Astrophysics Data System (ADS)

    Plyasunov, Andrey V.

    2015-11-01

    Thermodynamic modeling of natural processes involving deep aqueous fluids requires the knowledge of the values of chemical potentials (the Gibbs energy) of aqueous species. An accurate prediction of thermodynamic properties at high T and P is a strong challenge. It is shown that geochemical models, including the well-known HKF-model, cannot be recommended for an indiscriminate use at supercritical temperatures to predict chemical potentials of nonelectrolytes at infinite dilution in water. Nevertheless, sufficiently accurate predictions of ϕ2∞ (the fugacity coefficients at infinite dilution in water) of aqueous nonelectrolytes up to 2000 K and water densities up to 1500 kg m-3, i.e. pressure up to 10-12 GPa, can be made relying on known theoretical relations valid at various parts of the phase diagram of water. In essence, the method, proposed in this work, consists in the interpolation of properties between two known limits: the first one, at low water densities, is defined by the values of the second virial coefficients for water-solute interactions, and the second, at high water densities - by predictions of the theory of a mixture of hard spheres. The interpolation at moderate temperatures (700-1300 K) and water densities (500-900 kg m-3) is simplified by sufficiently accurate predictions of properties using a semiempirical variant of a corresponding-states principle. Presented examples of the prediction of fugacity coefficients of "gases" at infinite dilution in water and of an aqueous solubility of corundum over very wide ranges of water densities/pressures demonstrate the potential and generality of the proposed methods of evaluating the thermodynamic properties of aqueous neutral compounds.

  1. An accurate parameterization of the radiative properties of water clouds suitable for use in climate models

    SciTech Connect

    Hu, Y.X.; Stamnes, K. )

    1993-04-01

    A new parameterization of the radiative Properties of water clouds is presented. Cloud optical properties for valent radius throughout the solar and both solar and terrestrial spectra and for cloud equivalent radii in the range 2.5-60 [mu]m are calculated from Mie theory. It is found that cloud optical properties depend mainly on equivalent radius throughout the solar and terrestrial spectrum and are insensitive to the details of the droplet size distribution, such as shape, skewness, width, and modality (single or bimodal). This suggests that in cloud models, aimed at predicting the evolution of cloud microphysics with climate change, it is sufficient to determine the third and the second moments of the size distribution (the ratio of which determines the equivalent radius). It also implies that measurements of the cloud liquid water content and the extinction coefficient are sufficient to determine cloud optical properties experimentally (i.e., measuring the complete droplet size distribution is not required). Based on the detailed calculations, the optical properties are parameterized as a function of cloud liquid water path and equivalent cloud droplet radius by using a nonlinear least-square fitting. The parameterization is performed separately for the range of radii 2.5-12 [mu]m, 12-30,[mu]m, and 30-60 [mu]m. Cloud heating and cooling rates are computed from this parameterization by using a comprehensive radiation model. Comparison with similar results obtained from exact Mie scattering calculations shows that this parameterization yields very accurate results and that it is several thousand times faster. This parameterization separates the dependence of cloud optical properties on droplet size and liquid water content, and is suitable for inclusion into climate models. 22 refs., 7 figs., 6 tabs.

  2. Empirical potential description of energetics and thermodynamic properties in expanded-volume silicon clathrates

    NASA Astrophysics Data System (ADS)

    Moriguchi, Koji; Munetoh, Shinji; Shintani, Akira; Motooka, Teruaki

    2001-11-01

    Energetics and thermodynamic properties of some expanded-volume silicons have been investigated using an empirical bond-order potential developed by Tersoff. For the most important silicon clathrate networks Si34 and Si46, we report on their elastic properties, vibrational properties, thermodynamic properties (free energy, entropy, heat capacity, and melting temperature), and the formation energies of vacancy, using the harmonic approximation and/or molecular-dynamics simulations. In order to illustrate relations between energetics and geometrical properties in expanded-volume silicons, we have calculated optimized geometries and energetics for more than 60 kinds of silisils, ``zeolite without oxygen,'' introduced by the Arizona State University group. A simple relation between cohesive energies and geometrical properties is found in these systems. It is also found that bulk moduli in these structures strongly depend on the density (or the atomic volume) and a simple theory deduced from the pseudopotential total-energy formalism by Lam et al. [Phys. Rev. B 35, 9190 (1987)] holds in the relation between them.

  3. Characterisation of the surface thermodynamic properties of cement components by inverse gas chromatography at infinite dilution

    SciTech Connect

    Perruchot, Christian; Chehimi, Mohamed M.; Vaulay, Marie-Josephe; Benzarti, Karim . E-mail: benzarti@lcpc.fr

    2006-02-15

    The surface thermodynamic properties of three main inorganic compounds formed during hydration of Portland cement: calcium hydroxide (Ca(OH){sub 2}), ettringite (3CaO.Al{sub 2}O{sub 3}.3CaSO{sub 4}.32H{sub 2}O) and calcium-silicate-hydrates (C-S-H), respectively, and one mineral filler: calcium carbonate (CaCO{sub 3}), have been characterised by inverse gas chromatography at infinite dilution (IGC-ID) at 35 deg. C. The thermodynamic properties have been investigated using a wide range of non-polar (n-alkane series), Lewis acidic (CH{sub 2}Cl{sub 2} and CHCl{sub 3}), Lewis basic (diethyl ether) and aromatic (benzene) and n-alkene series molecular probes, respectively. The tested samples are fairly high surface energy materials as judged by the high dispersive contribution to the total surface energy (the dispersive components {gamma} {sub s} {sup d} range from 45.6 up to 236.2 mJ m{sup -2} at 35 deg. C) and exhibit amphoteric properties, with a predominant acidic character. In the case of hydrated components (i.e. ettringite and C-S-H), the surface thermodynamic properties have been determined at various temperatures (from 35 up to 120 deg. C) in order to examine the influence of the water content. The changes of both dispersive and specific components clearly demonstrate that the material surface properties are activated with temperature. The changes in the acid-base properties are correlated with the extent of the overall water loss induced by the thermal treatment as demonstrated by thermogravimetric analysis (TGA). The elemental surface composition of these compounds has been determined by X-ray photoelectron spectroscopy (XPS)

  4. Thermodynamic Properties of Asphaltenes: A Predictive Approach Based On Computer Assisted Structure Elucidation and Atomistic Simulations

    SciTech Connect

    Diallo, Mamadou S.; Cagin, Tahir; Faulon, Jean Loup; Goddard, William A.

    2000-08-01

    The authors describe a new methodology for predicting the thermodynamic properties of petroleum geomacromolecules (asphaltenes and resins). This methodology combines computer assisted structure elucidation (CASE) with atomistic simulations (molecular mechanics and molecular dynamics and statistical mechanics). They use quantitative and qualitative structural data as input to a CASE program (SIGNATURE) to generate a sample of ten asphaltene model structures for a Saudi crude oil (Arab Berri). MM calculations and MD simulations are used to estimate selected volumetric and thermal properties of the model structures.

  5. Two-fluid theory and thermodynamic properties of liquid mixtures: General theory

    PubMed Central

    Brandani, V.; Prausnitz, J. M.

    1982-01-01

    The two-fluid theory of binary mixtures postulates that the extensive thermodynamic properties of a binary mixture may be expressed by the contributions of two hypothetical fluids that mix ideally. This postulate, coupled with an expression for the partition function of the hypothetical fluid, permits evaluation of the properties of binary liquid mixtures by using only two adjustable binary parameters. Particular attention is given to the problem of nonrandomness in mixtures. A quantitative description of nonrandomness is achieved by combining the two-fluid concept with a hypothesis for ensemble averaging of a distribution of nearest-neighbor pairs. PMID:16593213

  6. Thermodynamic and transport combustion properties of hydrocarbons with air. Part 4: Compositions corresponding to Rankine temperature schedules in part 3

    NASA Technical Reports Server (NTRS)

    Gordon, S.

    1982-01-01

    The equilibrium compositions corresponding to the thermodynamic and transport combustion properties for a wide range of conditions for the reaction of hydrocarbons with air are presented. The compositions presented correspond to Rankine temperature schedules.

  7. Free energy of formation of Mo2C and the thermodynamic properties of carbon in solid molybdenum

    NASA Technical Reports Server (NTRS)

    Seigle, L. L.; Chang, C. L.; Sharma, T. P.

    1979-01-01

    As part of a study of the thermodynamical properties of interstitial elements in refractory metals, the free energy of formation of Mo2C is determined, and the thermodynamical properties of C in solution in solid Mo evaluated. The activity of C in the two-phase region Mo + Mo2C is obtained from the C content of iron rods equilibrated with metal + carbide powder mixtures. The free energy of formation of alpha-Mo2C is determined from the activity data. The thermodynamic properties of C in the terminal solid solution are calculated from available data on the solid solubility of C in Mo. Lattice distortion due to misfit of the C atoms in the interstitial sites appears to play a significant role in determining the thermodynamic properties of C in solid Mo.

  8. Accurate computation and interpretation of spin-dependent properties in metalloproteins

    NASA Astrophysics Data System (ADS)

    Rodriguez, Jorge

    2006-03-01

    Nature uses the properties of open-shell transition metal ions to carry out a variety of functions associated with vital life processes. Mononuclear and binuclear iron centers, in particular, are intriguing structural motifs present in many heme and non-heme proteins. Hemerythrin and methane monooxigenase, for example, are members of the latter class whose diiron active sites display magnetic ordering. We have developed a computational protocol based on spin density functional theory (SDFT) to accurately predict physico-chemical parameters of metal sites in proteins and bioinorganic complexes which traditionally had only been determined from experiment. We have used this new methodology to perform a comprehensive study of the electronic structure and magnetic properties of heme and non-heme iron proteins and related model compounds. We have been able to predict with a high degree of accuracy spectroscopic (Mössbauer, EPR, UV-vis, Raman) and magnetization parameters of iron proteins and, at the same time, gained unprecedented microscopic understanding of their physico-chemical properties. Our results have allowed us to establish important correlations between the electronic structure, geometry, spectroscopic data, and biochemical function of heme and non- heme iron proteins.

  9. Thermodynamic properties of asymptotically Reissner–Nordström black holes

    SciTech Connect

    Hendi, S.H.

    2014-07-15

    Motivated by possible relation between Born–Infeld type nonlinear electrodynamics and an effective low-energy action of open string theory, asymptotically Reissner–Nordström black holes whose electric field is described by a nonlinear electrodynamics (NLED) are studied. We take into account a four dimensional topological static black hole ansatz and solve the field equations, exactly, in terms of the NLED as a matter field. The main goal of this paper is investigation of thermodynamic properties of the obtained black holes. Moreover, we calculate the heat capacity and find that the nonlinearity affects the minimum size of stable black holes. We also use Legendre-invariant metric proposed by Quevedo to obtain scalar curvature divergences. We find that the singularities of the Ricci scalar in Geometrothermodynamics (GTD) method take place at the Davies points. -- Highlights: •We examine the thermodynamical properties of black holes in Einstein gravity with nonlinear electrodynamics. •We investigate thermodynamic stability and discuss about the size of stable black holes. •We obtain analytical solutions of higher dimensional theory.

  10. Numerical Prediction of the Thermodynamic Properties of Ternary Al-Ni-Pd Alloys

    NASA Astrophysics Data System (ADS)

    Zagula-Yavorska, Maryana; Romanowska, Jolanta; Kotowski, Sławomir; Sieniawski, Jan

    2016-01-01

    Thermodynamic properties of ternary Al-Ni-Pd system, such as exGAlNPd, µAl(AlNiPd), µNi(AlNiPd) and µPd(AlNiPd) at 1,373 K, were predicted on the basis of thermodynamic properties of binary systems included in the investigated ternary system. The idea of predicting exGAlNiPd values was regarded as calculation of values of the exG function inside a certain area (a Gibbs triangle) unless all boundary conditions, that is values of exG on all legs of the triangle are known (exGAlNi, exGAlPd, exGNiPd). This approach is contrary to finding a function value outside a certain area, if the function value inside this area is known. exG and LAl,Ni,Pd ternary interaction parameters in the Muggianu extension of the Redlich-Kister formalism were calculated numerically using the Excel program and Solver. The accepted values of the third component xx differed from 0.01 to 0.1 mole fraction. Values of LAlNiPd parameters in the Redlich-Kister formula are different for different xx values, but values of thermodynamic functions: exGAlNiPd, µAl(AlNiPd), µNi(AlNiPd) and µPd(AlNiPd) do not differ significantly for different xx values. The choice of xx value does not influence the accuracy of calculations.

  11. First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

    NASA Astrophysics Data System (ADS)

    Wei, Zhao; Zhai, Dong; Shao, Xiao-Hong; Lu, Yong; Zhang, Ping

    2015-04-01

    Structural parameters, elastic constants, and thermodynamic properties of ordered and disordered solid solutions of ZrHf alloys are investigated through first-principles calculations based on density-functional theory (DFT). The special quasi-random structure (SQS) method is used to model the disordered phase as a single unit cell, and two lamella structures are generated to model the ordered alloys. Small strains are applied to the unit cells to measure the elastic behavior and mechanical stability of ZrHf alloys and to obtain the independent elastic constants by the stress-strain relationship. Phonon dispersions and phonon density of states are presented to verify the thermodynamic stability of the considered phases. Our results show that both the ordered and disordered phases of ZrHf alloys are structurally stable. Based on the obtained phonon frequencies, thermodynamic properties, including Gibbs free energy, entropy, and heat capacity, are predicted within the quasi-harmonic approximation. It is verified that there are no obvious differences in energy between ordered and disordered phases over a wide temperature range. Project supported by the National Natural Science Foundation of China (Grant No. 51102009) and the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

  12. Determination and modeling of the thermodynamic properties of liquid calcium-antimony alloys

    SciTech Connect

    Poizeau, S; Kim, H; Newhouse, JM; Spatocco, BL; Sadoway, DR

    2012-08-01

    The thermodynamic properties of Ca-Sb alloys were determined by emf measurements in a cell configured as Ca(s)vertical bar CaF2 vertical bar Ca-Sb over the temperature range 550-830 degrees C. Activity coefficients of Ca and Sb, enthalpy, Gibbs free energy, and entropy of mixing of Ca-Sb alloys were calculated for xc(a) < 0.55. To explain the connection between short-range order of liquid Ca-Sb alloys and the strong deviation from ideality in the thermodynamic properties, two thermodynamic models were invoked and reconciled: the regular associated solution model, assuming the presence of a CaSb2 associate, and the molecular interaction volume model (MIVM). For the first time, the MIVM was used successfully to model the activity coefficients of a system with high-melting intermetallics, reducing the number of fitting parameters necessary from 5 (regular associated model) to 2 (MIVM). From the interaction parameters optimized by fitting at 800 degrees C, the with an average error of less than value. (C) 2012 Elsevier Ltd. All rights reserved,

  13. Thermodynamic and structural properties of the acid molten globule state of horse cytochrome C.

    PubMed

    Nakamura, Shigeyoshi; Seki, Yasutaka; Katoh, Etsuko; Kidokoro, Shun-ichi

    2011-04-19

    To understand the stabilization, folding, and functional mechanisms of proteins, it is very important to understand the structural and thermodynamic properties of the molten globule state. In this study, the global structure of the acid molten globule state, which we call MG1, of horse cytochrome c at low pH and high salt concentrations was evaluated by solution X-ray scattering (SXS), dynamic light scattering, and circular dichroism measurements. MG1 was globular and slightly (3%) larger than the native state, N. Calorimetric methods, such as differential scanning calorimetry and isothermal acid-titration calorimetry, were used to evaluate the thermodynamic parameters in the transitions of N to MG1 and MG1 to denatured state D of horse cytochrome c. The heat capacity change, ΔC(p), in the N-to-MG1 transition was determined to be 2.56 kJ K(-1) mol(-1), indicating the increase in the level of hydration in the MG1 state. Moreover, the intermediate state on the thermal N-to-D transition of horse cytochrome c at pH 4 under low-salt conditions showed the same structural and thermodynamic properties of the MG1 state in both SXS and calorimetric measurements. The Gibbs free energy changes (ΔG) for the N-to-MG1 and N-to-D transitions at 15 °C were 10.9 and 42.2 kJ mol(-1), respectively. PMID:21388230

  14. EQAIRS - COMPUTER CODES FOR THE EVALUATION OF THERMODYNAMIC AND TRANSPORT PROPERTIES FOR EQUILIBRIUM AIR TO 30000 K

    NASA Technical Reports Server (NTRS)

    Thompson, R. A.

    1994-01-01

    EQAIRS is a set of FORTRAN 77 routines for computing the thermodynamic and transport properties of equilibrium air for temperatures from 100 to 30000 K. EQAIRS computes these properties over a pressure range of 1.0e-4 to 1.0e2 atm. The properties computed include enthalpy, total specific heat, compressibility factor, viscosity, and the total values of thermal conductivity and Prandtl number. The various properties are calculated through the use of temperature dependent curve-fits for the pressure range given above. The curve fits are based on mixture values calculated from an 11-species air model. Individual species properties used in the mixture relations were obtained from a recent study by the program authors. It is desirable to have these equilibrium air properties computed by curve-fits as opposed to tabulated values because curve-fits generally permit more efficient computation for flow-field analyses. In addition, for accurate calculations, it is preferable that the thermodynamic and transport properties be computed in a self-consistent manner from the same set of data as in the present case. The EQAIRS routines were written in the form of FORTRAN subroutines for easy adaptation to existing programs. The subroutines are commented and can be easily modified to suit the user's needs. In an attempt to maintain generality, a total of six separate subroutines are available for use: 1) ENTHLPY (specific enthalpy); 2) SPECIFC (total specific heat at constant pressure); 3) COMPRES (compressibility factor); 4) VISCSTY (viscosity); 5) CONDUCT (total thermal conductivity; and 6) PRANDTL (total Prandtl number). EQAIRS has been successfully implemented on a DEC VAX series computer running VMS, a Sun4 series computer running SunOS, and an IBM PC compatible computer running MS-DOS. Sample input/output and a sample driver program are provided. The standard distribution medium for EQAIRS is one 5.25 inch 360K MS-DOS format diskette. This program is also available on a .25

  15. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  16. THERMODYNAMIC PROPERTIES OF THE METALLIC SYSTEM Au(111)-(3×3)R30∘-Pd

    NASA Astrophysics Data System (ADS)

    Chadli, R.; Kheffache, S.; Khater, A.

    2016-02-01

    This work constitutes an analysis of the thermodynamic properties in the ordered metallic surface alloy system Au(111)-(3×3)R30∘-Pd. The equilibrium structural characteristics as well as the thermodynamic functions are examined by the matching method, associated with real space Green’s function formalism, evaluated in the harmonic approximation. Our numerical results, for this metallic system of surface alloy, show in particular a significant dependence between the thermodynamic properties and the coordination number and the values of the force constants.

  17. Study of thermodynamic properties of liquid binary alloys by a pseudopotential method

    NASA Astrophysics Data System (ADS)

    Vora, Aditya M.

    2010-11-01

    On the basis of the Percus-Yevick hard-sphere model as a reference system and the Gibbs-Bogoliubov inequality, a thermodynamic perturbation method is applied with the use of the well-known model potential. By applying a variational method, the hard-core diameters are found which correspond to a minimum free energy. With this procedure, the thermodynamic properties such as the internal energy, entropy, Helmholtz free energy, entropy of mixing, and heat of mixing are computed for liquid NaK binary systems. The influence of the local-field correction functions of Hartree, Taylor, Ichimaru-Utsumi, Farid-Heine-Engel-Robertson, and Sarkar-Sen-Haldar-Roy is also investigated. The computed excess entropy is in agreement with available experimental data in the case of liquid alloys, whereas the agreement for the heat of mixing is poor. This may be due to the sensitivity of the latter to the potential parameters and dielectric function.

  18. First-Principles Study for Thermodynamic Properties of Solid {KNO}2 System

    NASA Astrophysics Data System (ADS)

    Peng, Qiang; Ding, Jing; Wei, Xiaolan; Jiang, Gan; Yang, Xiaoxi

    2015-11-01

    To enable us better understand the performance of molten salt energy storage in a solar thermal power system, thermodynamic properties of the solid {KNO}2 system at ambient pressure and temperatures between 0 K and 711 K are determined by first-principles simulation based on density functional perturbation theory calculations with plane waves and pseudopotentials. Thermodynamic parameters of the Debye temperature, specific heat capacity at constant volume, phonon transfer speed, phonon mean free path, and phonon thermal conductivity as a function of temperature are estimated. The results show that the calculated phonon thermal conductivity is in good agreement with experimental values, but the calculated specific heat capacity at constant volume is lower than measured values. The isometric specific heat capacity of {KNO}2 is 75.03 {J}{\\cdot }{mol}^{-1}{\\cdot }{K}^{-1}, and the phonon thermal conductivity is 2.37 {W}{\\cdot }{m}^{-1}{\\cdot }{K}^{-1} at ambient temperature.

  19. Critical evaluation and optimization of the thermodynamic properties of liquid tin solutions

    NASA Astrophysics Data System (ADS)

    Heuzey, Marie-Claude; Pelton, Arthur D.

    1996-10-01

    Thermodynamic and phase equilibrium data for the following 18 elements in molten Sn were collected and critically evaluated: Al, Ca, Ce, Co, Cr, Cu, Fe, H, Mg, Mo, Na, Ni, O, P, S, Se, Si, and Ti. Binary and ternary data were optimized to give polynomial expressions for the excess Gibbs energies as functions of temperature and composition. For some solutes, the optimized expressions are valid over the entire composition range 0 ≤ XSn ≤ 1. In other cases, the expressions apply to Snrich solutions. Solute-solute interaction terms were estimated where data were not available. The optimized Gibbs energy expressions are also presented in the form of interaction parameters, and the equivalence between the polynomial and interaction parameter formalisms is discussed. Through the Kohler equation, or the modified interaction parameter formalism, the thermodynamic properties of the multicomponent solution of 18 elements in Sn can be calculated. The database is suitable for computer storage and manipulation.

  20. Dielectric properties of human diabetic blood: Thermodynamic characterization and new prospective for alternative diagnostic techniques

    NASA Astrophysics Data System (ADS)

    Farsaci, F.; Ficarra, S.; Russo, A.; Galtieri, A.; Tellone, E.

    2015-07-01

    In this paper, we will show the possibility of studying physical properties and irreversible phenomena that occur in blood by applying the dielectric Kluitenberg's nonequilibrium thermodynamic theory. Namely, we shall use some recent extensions of this theory that allow to infer its main characteristic parameters from experimental measures. Applying these results to the study of normal and diabetic blood we show, by comparing them, that it is possible to determine the difference, in some details, of the amount of particular phenomena occurring inside them and give a biological meaning to these phenomena. Moreover, observing a correspondence between a particular value of the frequency for which state coefficients are equal and glucose levels we introduce an alternative diagnostic method to measure the values of the glucose in the blood by determining only this frequency value. The thermodynamic description will be completed by determining the trend of the entropy production.

  1. Thermodynamic and rheological properties of solid-liquid systems in coal processing. Quarterly technical report, December 1, 1992--February 28, 1993

    SciTech Connect

    Kabadi, V.N.; Ilias, S.

    1993-12-31

    Very little data is available on the thermodynamic properties of coal model compounds in liquid phase at high pressures. The authors present preliminary compilations of available data. It is anticipated that they will require vapor pressure and saturated liquid density data for coal model compounds in their high pressure liquid equation of state development. These data sets have also been compiled and are presented. They have at this time completed a review of techniques for high pressure density measurements. Some thought is being given to the possibility of building an apparatus to carry out density measurements for selected model compounds. Finally, they reproduce the Thomson et al equation and describe their preliminary procedure to test this equation with available high pressure thermodynamic data. They acknowledge the possibility that a number of modifications of the Thomson equation will be necessary before a reasonably accurate liquid state equation of state for coal model compound emerges.

  2. Interactive FORTRAN IV computer programs for the thermodynamic and transport properties of selected cryogens (fluids pack)

    NASA Technical Reports Server (NTRS)

    Mccarty, R. D.

    1980-01-01

    The thermodynamic and transport properties of selected cryogens had programmed into a series of computer routines. Input variables are any two of P, rho or T in the single phase regions and either P or T for the saturated liquid or vapor state. The output is pressure, density, temperature, entropy, enthalpy for all of the fluids and in most cases specific heat capacity and speed of sound. Viscosity and thermal conductivity are also given for most of the fluids. The programs are designed for access by remote terminal; however, they have been written in a modular form to allow the user to select either specific fluids or specific properties for particular needs. The program includes properties for hydrogen, helium, neon, nitrogen, oxygen, argon, and methane. The programs include properties for gaseous and liquid states usually from the triple point to some upper limit of pressure and temperature which varies from fluid to fluid.

  3. Structural, mechanical and thermodynamic properties of N-dope BBi compound under pressure

    NASA Astrophysics Data System (ADS)

    Yalcin, Battal G.

    2016-04-01

    The structural, mechanical and thermodynamic properties of N-dope BBi compound have been reported in the current study. The structural and mechanical results of the studied binary compounds (BN and BBi) and their ternary alloys BBi1- x N x structures are presented by means of density functional theory. The exchange and correlation effects are taken into account by using the generalized gradient approximation functional of Wu and Cohen which is an improved form of the most popular Perdew-Burke-Ernzerhof. The quasi-harmonic Debye model is used for the thermodynamic properties of studied materials. The basic physical properties of considered structures such as the equilibrium lattice parameter (a 0), bulk modulus (B 0), its pressure derivative (B'), elastic constants (C 11, C 12 and C 44), Kleinman's internal-strain parameter (ƺ), shear modulus anisotropy (A), the average shear modulus (G), Young's modulus (Y) and Poisson's ratio (v), B 0/ G ratio, microhardness parameter (H), Cauchy pressure (C″), and 1st and 2nd Lame constants (λ, μ), debye temperature (θ D), wave velocities (ν l, ν t and ν m), melting temperature (T m) and minimum thermal conductivity (κ min) have been calculated at zero pressure. In order to obtain more information, thermodynamic properties, such as internal energy (U), Helmoltz free energy (F), entropy (S), Debye temperature (θ D), thermal expansion (α), constant volume and pressure heat capacities (C V and C P ), are analyzed under the whole range from 0 to 20 GPa and temperature range from 0 to 1500 K. The obtained results of the studied binary compounds are in coincidence with experimental works.

  4. Thermodynamic Properties of the Magnesium-Olivine-Pyroxene System Derived From a Lattice Vibrational Technique

    NASA Astrophysics Data System (ADS)

    Jacobs, M. H.; van den Berg, A. P.; de Jong, B. H.

    2007-12-01

    We are currently constructing a thermodynamic database providing phase diagrams, thermophysical and thermochemical properties for materials with a geophysical relevance, applicable in the pressure and temperature regime of the Earth's mantle. The computational technique is based on Kieffer's (1979) approach to model the vibrational density of states of a substance, a key property to derive the Helmholtz energy. The developed thermodynamic framework, which allows the calculation of Vp and Vs sound wave velocities, uses model-input properties related to Raman and infrared spectroscopic data. It puts tighter constraints on thermodynamic properties compared to methods based on polynomial parameterizations of thermal expansivity, heat capacity and isothermal bulk modulus. Jacobs & de Jong (2005, 2007) showed that this framework discriminates, based on internal consistency, between the quality of disparate sets of experimental thermochemical, thermophysical and phase diagram data. The present work focuses on the application of vibrational modeling to the magnesium-olivine-pyroxene system, a system relevant to Earth's mantle. We show how our approach is used to point to inconsistencies in experimental datasets. Pressure calibration problems affecting the derivation of phase diagrams are discussed. The results, presented here, were used in a numerical model of convection in the Earth's mantle to reveal, effects of phase transitions on the degree of layering, mineral distribution and sound wave velocities in the transition zone, around 660 km depth in the Earth. References Kieffer S.W. (1979), Rev. Geophys. Space Physics, 17, 35-59. Jacobs M.H.G. and B.H.W.S. de Jong (2005), Phys. Chem. Minerals, 32, 614-626. Jacobs M.H.G., and de Jong B.H.W.S. (2007), Geochim. Cosmochim. Acta, 71, 3630-3655.

  5. Structural and Thermodynamic Properties of Amyloid-β Peptides: Impact of Fragment Size

    NASA Astrophysics Data System (ADS)

    Kitahara, T.; Wise-Scira, O.; Coskuner, O.

    2010-10-01

    Alzheimer's disease is a progressive neurodegenerative disease whose physiological characteristics include the accumulation of amyloid-containing deposits in the brain and consequent synapse and neuron loss. Unfortunately, most widely used drugs for the treatment can palliate the outer symptoms but cannot cure the disease itself. Hence, developing a new drug that can cure it. Most recently, the ``early aggregation and monomer'' hypothesis has become popular and a few drugs have been developed based on this hypothesis. Detailed understanding of the amyloid-β peptide structure can better help us to determine more effective treatment strategies; indeed, the structure of Amyloid has been studied extensively employing experimental and theoretical tools. Nevertheless, those studies have employed different fragment sizes of Amyloid and characterized its conformational nature in different media. Thus, the structural properties might be different from each other and provide a reason for the existing debates in the literature. Here, we performed all-atom MD simulations and present the structural and thermodynamic properties of Aβ1-16, Aβ1-28, and Aβ1-42 in the gas phase and in aqueous solution. Our studies show that the overall structures, secondary structures, and the calculated thermodynamic properties change with increasing peptide size. In addition, we find that the structural properties of those peptides are different from each other in the gas phase and in aqueous solution.

  6. Thermodynamic properties of carbosilane dendrimers of the third and sixth generations with ethyleneoxide terminal groups

    NASA Astrophysics Data System (ADS)

    Smirnova, N. N.; Markin, A. V.; Letyanina, I. A.; Sologubov, S. S.; Novozhilova, N. A.; Tatarinova, E. A.; Muzafarov, A. M.

    2014-05-01

    The temperature dependences of the heat capacities of carbosilane dendrimers of the third and sixth generations with ethyleneoxide terminal groups are examined for the first time by means of precision adiabatic vacuum calorimetry at temperatures between 6.5 and 350 K. In this temperature range, physical transformations are observed and their standard thermodynamic characteristics are determined and discussed. The standard thermodynamic functions are calculated per nominal mole of a chosen unit using the obtained experimental data: C° p ( T), H°( T) - H°(0), S°( T) - S°(0), and G°( T) - H°(0) in the interval T → 0 to 350 K, and the standard entropies of formation at T = 298.15 K. The low-temperature ( T ≤ 50 K) heat capacity is analyzed using the Debye theory of specific heat and a multifractal model. The values of fractal dimension D are also determined, and conclusions on the investigated structures' topology are drawn. The corresponding thermodynamic properties of the studied dendrimers are compared as well.

  7. The use of molecular dynamics for the thermodynamic properties of simple and transition metals

    SciTech Connect

    Straub, G.K.

    1987-04-01

    The technique of computer simulation of the molecular dynamics in metallic systems to calculate thermodynamic properties is discussed. The nature of a metal as determined by its electronic structure is used to determine the total adiabatic potential. The effective screened ion-ion interaction can then be used in a molecular dynamics simulation. The method for the construction of a molecular dynamics ensemble, its relation to the canonical ensemble, and the definition of thermodynamic functions from the Helmholtz free energy is given. The method for the analysis of the molecular dynamics results from quasiharmonic lattice dynamics and the decomposition in terms of harmonic and anharmonic contributions is given for solids. For fluid phase metals, procedures for calculating the thermodynamics and determining the constant of entropy are presented. The solid-fluid phase boundary as a function of pressure and temperature is determined using the results of molecular dynamics. Throughout, examples and results for metallic sodium are used. The treatment of the transition metal electronic d-states in terms of an effective pair-wise interaction is also discussed and the phonon dispersion curves of Al, Ni, and Cu are calculated.

  8. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

    NASA Astrophysics Data System (ADS)

    Hemzalová, P.; Friák, M.; Šob, M.; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.

    2013-11-01

    We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3¯m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T=0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. For the ground-state Ni4N structure and other two Ni4N cubic allotropes, we predict a complete set of single-crystalline elastic constants (in the equilibrium and under hydrostatic pressure), the Young and area moduli, as well as homogenized polycrystalline elastic moduli obtained by different homogenization methods. We demonstrate that the elastic anisotropy of the ground-state Ni4N is qualitatively opposite to that in the elemental Ni, i.e., these materials have hard and soft crystallographic directions interchanged. Moreover, one of the studied metastable cubic phases is found auxetic, i.e., exhibiting negative Poisson ratio.

  9. Thermodynamic Properties of Rock-Forming Garnets: How Well Known are They?

    NASA Astrophysics Data System (ADS)

    Geiger, C. A.; Dachs, E.

    2011-12-01

    Garnet is an important rock-forming mineral whose geological occurrence is widespread. The silicate garnets (E3G2Si3O12) show extensive compositional variability and the various end-members are stable over an enormous range of rock compositions and pressure and temperature conditions. Extensive geothermometry and geobarometry studies involving garnet have been made. Thus, much research has been done to determine garnet's thermodynamic properties. There are now several internally consistent mineralogical thermodynamic databases and their use is widespread. It is common belief in some/many circles that the present databases represent "the final word" on thermodynamic properties at least in terms of most end-member silicates. The question arises - How true is this assumption in the case of garnet? We have been and are presently engaged in investigating the thermodynamic properties of garnet, where volumetric properties and heat-capacity behavior play a central role. The volumes of the various end-member garnets are now known precisely. Only secondary effects arising from extra minor components (e.g., OH-,Fe3+,Mn3+) have yet to be worked out exactly. In terms of heat capacity Cp behavior, new calorimetric data allow improved understanding. Low T calorimetric measurements on spessartine were made recently and show that previous estimates for S° were in error (Dachs et al. 2009). New unpublished calorimetric results on grossular appear to have resolved long-standing uncertainty regarding its precise S° value. S° for silica-free hydrogrossular has also been determined for the first time. Cp measurements are now focusing on almandine and here low T electronic and magnetic properties must be considered. One can conclude that Cp, S°, ΔH°f, V and ΔG°f for the common silicate garnet end-members are now well determined to about 1000 K. Cp behavior above roughly 1000 K is less certain for some garnets (e.g., almandine, spessartine). What about thermodynamic behavior of

  10. Effect of the thermodynamic properties of W/O microemulsions on samarium oxide nanoparticle size.

    PubMed

    Zhu, Wenqing; Xu, Lei; Ma, Jin; Yang, Rui; Chen, Yashao

    2009-12-01

    In this work, we report the preparation of the Sm2O3 nanoparticle precursors (Sm(OH)3) via a simple W/O microemulsion process, in which microemulsions of cetyltrimethylammonium bromide (CTAB)/alkanol/1-octane/Sm(NO3)3 aqueous solution were added into sodium hydroxide (NaOH) aqueous solutions. The Sm2O3 nanoparticles were then prepared by calcining the precursors at 900 degrees C. Particularly, DeltaG(c-->i), which is the change in standard Gibbs free energy for transferring cosurfactant from the continuous phase to the microemulsion interface and can be used to estimate the thermodynamic properties of microemulsions, was determined using the dilution method. The effects of alkanol carbon chain length (1-pentanol, 1-hexanol, 1-heptanol and 1-octanol) and the reaction temperatures (298, 308, 318 and 328 K) on both DeltaG(c-->i) and Sm2O3 nanoparticle size have been investigated. Specifically, the Sm2O3 nanoparticle size, when calcined at 900 degrees C, was found to be mainly controlled by DeltaG(c-->i), and was thereby affected by the thermodynamic properties of microemulsions. The obtained products were characterized by DSC-TGA, XRD, TEM and UV-Vis. The results showed that DeltaG(c-->i) decreased with the increase in both the length of alkanol carbon chain and the reaction temperature, and the average size of Sm2O3 nanoparticles decreased as DeltaG(c-->i) decreased. The effect of microemulsion thermodynamic properties on Sm2O3 nanoparticle size reported here can provide some insights in controllable preparation of other rare earth oxide nanoparticles via the microemulsion route. PMID:19740477

  11. Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate Reweighting.

    PubMed

    Naden, Levi N; Shirts, Michael R

    2016-04-12

    We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the computational cost to estimate thermodynamic properties from molecular simulations for over 130,000 tested parameter combinations from over 1000 CPU years to tens of CPU days. This speed increase is achieved primarily by computing the potential energy as a linear combination of basis functions, computed from either modified simulation code or as the difference of energy between two reference states, which can be done without any simulation code modification. The thermodynamic properties are then estimated with the Multistate Bennett Acceptance Ratio (MBAR) as a function of multiple model parameters without the need to define a priori how the states are connected by a pathway. Instead, we adaptively sample a set of points in parameter space to create mutual configuration space overlap. The existence of regions of poor configuration space overlap are detected by analyzing the eigenvalues of the sampled states' overlap matrix. The configuration space overlap to sampled states is monitored alongside the mean and maximum uncertainty to determine convergence, as neither the uncertainty or the configuration space overlap alone is a sufficient metric of convergence. This adaptive sampling scheme is demonstrated by estimating with high precision the solvation free energies of charged particles of Lennard-Jones plus Coulomb functional form with charges between -2 and +2 and generally physical values of σij and ϵij in TIP3P water. We also compute entropy, enthalpy, and radial distribution functions of arbitrary unsampled parameter combinations using only the data from these sampled states and use the estimates of free energies over the entire space to examine the deviation of atomistic simulations from the Born approximation to the solvation free

  12. Thermodynamic and structural properties of strongly coupled plasma mixtures from the perturbative HNC-equation

    SciTech Connect

    Kang, H.S.; Ree, F.H.

    1997-12-01

    Recently, we developed the perturbative hypernetted-chain (PHNC) integral equation which can predict reliable thermodynamic and structural data for a system of particles interacting with either short range or long range (Coulomb) potential. The present work extends this earlier work to mixtures. This is done by employing a reference potential which is designed to satisfy a thermodynamic consistency on the isothermal compressibility as described in the next section. We test the present theory in Sec. III by applying it to plasma mixtures interacing with either an unscreened or a screened Coulomb potential. We made comparisons of results from the present theory with those from the best available theory, i.e., Rosenfeld`s density functional theory (DFT). The DFT was shown to give internal energy with three to five fignre accuracy compared to a wide range of Monte Carlo data. Meanwhile, small deviations of excess internal energy from the so-called ``liner mixing rule`` (LMR) are better predicted by a less sophiscated theory like the hypernetted- chain (HNC) equation. This rule relates thermodynamics of an unscreened mixture to those for individual components in a strongly coupled regime where the potential energy of a constituent particle is much larger than its kinetic energy. We also apply the present theory to a H{sub 2} + H mixture interacting with Morse potentials. For this sytem, comparison of thermodynamic properties and radial distribution functions from the present theory will be made with those from another successful theory of dense fluid, i.e., the HMSA equation of Zerah and Hansen.

  13. Vapor pressures, thermodynamic stability, and fluorescence properties of three 2,6-alkyl naphthalenes.

    PubMed

    Santos, Ana Filipa L O M; Oliveira, Juliana A S A; Ribeiro da Silva, Maria D M C; Monte, Manuel J S

    2016-03-01

    This work reports the experimental determination of relevant thermodynamic properties and the characterization of luminescence properties of the following polycyclic aromatic hydrocarbons (PAHs): 2,6-diethylnaphthalene, 2,6-diisopropylnaphthalene and 2,6-di-tert-butylnaphthalene. The standard (p(o) = 0.1 MPa) molar enthalpies of combustion, ΔcHm(o), of the three compounds were determined using static bomb combustion calorimetry. The vapor pressures of the crystalline phase of 2,6-diisopropylnaphthalene and 2,6-di-tert-butylnaphthalene were measured at different temperatures using the Knudsen effusion method and the vapor pressures of both liquid and crystalline phases of 2,6-diethylnaphthalene were measured by means of a static method. The temperatures and the molar enthalpies of fusion of the three compounds were determined using differential scanning calorimetry. The gas-phase molar heat capacities and absolute entropies of the three 2,6-dialkylnaphthalenes studied were determined computationally. The thermodynamic stability of the compounds in both the crystalline and gaseous phases was evaluated by the determination of the Gibbs energies of formation and compared with the ones reported in the literature for 2,6-dimethylnaphthalene. From fluorescence spectroscopy measurements, the optical properties of the compounds studied and of naphthalene were evaluated in solution and in the solid state. PMID:26716880

  14. Thermodynamic Properties and Transport Coefficients of Nitrogen, Hydrogen and Helium Plasma Mixed with Silver Vapor

    NASA Astrophysics Data System (ADS)

    Zhou, Xue; Cui, Xinglei; Chen, Mo; Zhai, Guofu

    2016-05-01

    Species composites of Ag-N2, Ag-H2 and Ag-He plasmas in the temperature range of 3,000-20,000 K and at 1 atmospheric pressure were calculated by using the minimization of Gibbs free energy. Thermodynamic properties and transport coefficients of nitrogen, hydrogen and helium plasmas mixed with a variety of silver vapor were then calculated based on the equilibrium composites and collision integral data. The calculation procedure was verified by comparing the results obtained in this paper with the published transport coefficients on the case of pure nitrogen plasma. The influences of the silver vapor concentration on composites, thermodynamic properties and transport coefficients were finally analyzed and summarized for all the three types of plasmas. Those physical properties were important for theoretical study and numerical calculation on arc plasma generated by silver-based electrodes in those gases in sealed electromagnetic relays and contacts. supported by National Natural Science Foundation of China (Nos. 51277038 and 51307030)

  15. Effect of chain stiffness on structural and thermodynamic properties of polymer melts

    NASA Astrophysics Data System (ADS)

    Luettmer-Strathmann, Jutta

    2008-03-01

    Static and dynamic properties of polymers are affected by the stiffness of the chains. In this work, we investigate structural and thermodynamic properties of a lattice model for semiflexible polymer chains. The model is an extension of Shaffer's bond- fluctuation model [1] and includes attractive interactions between monomers and an adjustable bending penalty that determines the Kuhn segment length. For isolated chains, a competition between monomer-monomer interactions and bending penalties determines the chain conformations at low temperatures. For dense melts, packing effects play an important role in the structure and thermodynamics of the polymeric liquid. In order to investigate static properties as a function of temperature and chain stiffness, we perform Wang-Landau type simulations and construct densities of states over the two- dimensional state space of monomer-monomer and bending contributions to the internal energy. In addition, we present first results from an algorithm for equation-of-state effects in lattice models. [1] J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994).

  16. Thermodynamic properties of adsorbed water on silica gel - Exergy losses in adiabatic sorption processes

    NASA Astrophysics Data System (ADS)

    Worek, W. M.; Zengh, W.; San, J.-Y.

    1991-09-01

    In order to perform exergy analyses to optimize the transient heat and mass transfer processes involving sorption by solid adsorbents, the thermodynamic properties of adsorbed water must be determined. In this paper, the integral enthalpy and entropy are determined directly from isotherm data of water adsorbed on silica gel particles and silica gel manufactured in the form of a felt with 25 percent cotton as a support and Teflon as a binder. These results are then used to evaluate the exergy losses, due to the sorption and the convective heat and mass transfer processes, that occur in each portion of an adiabatic desiccant dehumidificaton cycle.

  17. Thermodynamic and kinetic properties of cis-diammineglycolatoplatinum in different water solvents

    NASA Astrophysics Data System (ADS)

    Li, Z. X.; Zhao, W. W.; Gou, X. X.; Pu, X. H.

    2016-05-01

    The dissolution behavior of cis-diammineglycolatoplatinum (nedaplatin) in saline, water and glucose were studied by a microcalorimetric method. The integral heats and differential heats of the dissolution were measured to establish the equation for the solute and the heats. The corresponding half-life, kinetic and thermodynamic properties of the nedaplatin solutions were determined. The results show that hydrogen bonds could be generated and the dissolution entropy of nedaplatin in different solvents is negative during the dissolution process, so as to enhance the drug stability, but there is an obvious difference in stability in different solvents.

  18. Thermodynamical and structural properties of some liquid transition metals near melting point

    NASA Astrophysics Data System (ADS)

    Uçar, Sevilay; Kartal, Sehban; Armaǧan, Turgay

    2016-03-01

    Structure factor S(q) and thermodynamic properties like entropy (S), isothermal compressibility (χT), specific heat (CV) have been calculated for liquid 3d (Ti, V, Cr and Mn), 4d (Pd, Zr) and 5d (Pt) transition metals. In this work, we have used newly constructed Bretonnet-Silbert potential to describe electron-ion and ion-ion interaction using different reference systems. It is observed that our results are found to be in good agreement with experimental data as well as with other theoretical results.

  19. Examination of two methods of describing the thermodynamic properties of oxygen near the critical point

    NASA Technical Reports Server (NTRS)

    Rees, T. H.; Suttles, J. T.

    1972-01-01

    A computer study was conducted to compare the numerical behavior of two approaches to describing the thermodynamic properties of oxygen near the critical point. Data on the relative differences between values of specific heats at constant pressure (sub p) density, and isotherm and isochor derivatives of the equation of state are presented for selected supercritical pressures at temperatures in the range 100 to 300 K. The results of a more detailed study of the sub p representations afforded by the two methods are also presented.

  20. Calculating the thermodynamic properties of aqueous solutions of alkali metal carboxylates

    NASA Astrophysics Data System (ADS)

    Rudakov, A. M.; Sergievskii, V. V.; Zhukova, T. V.

    2014-06-01

    A modified Robinson-Stokes equation with terms that consider the formation of ionic hydrates and associates is used to describe thermodynamic properties of aqueous solutions of electrolytes. The model is used to describe data on the osmotic coefficients of aqueous solutions of alkali metal carboxylates, and to calculate the mean ionic activity coefficients of salts and excess Gibbs energies. The key contributions from ionic hydration and association to the nonideality of solutions is determined by analyzing the contributions of various factors. Relations that connect the hydration numbers of electrolytes with the parameters of the Pitzer-Mayorga equation and a modified Hückel equation are developed.

  1. Establishment of a room temperature molten salt capability to measure fundamental thermodynamic properties of actinide elements

    SciTech Connect

    Smith, W.H.; Costa, D.A.

    1998-12-31

    This is the final report of a six-month, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The goal of this work was to establish a capability for the measurement of fundamental thermodynamic properties of actinide elements in room temperature molten salts. This capability will be used to study in detail the actinide chloro- and oxo-coordination chemistries that dominate in the chloride-based molten salt media. Uranium will be the first actinide element under investigation.

  2. Computer codes for the evaluation of thermodynamic and transport properties for equilibrium air to 30000 K

    NASA Technical Reports Server (NTRS)

    Thompson, Richard A.; Lee, Kam-Pui; Gupta, Roop N.

    1991-01-01

    The computer codes developed here provide self-consistent thermodynamic and transport properties for equilibrium air for temperatures from 500 to 30000 K over a temperature range of 10 (exp -4) to 10 (exp -2) atm. These properties are computed through the use of temperature dependent curve fits for discrete values of pressure. Interpolation is employed for intermediate values of pressure. The curve fits are based on mixture values calculated from an 11-species air model. Individual species properties used in the mixture relations are obtained from a recent study by the present authors. A review and discussion of the sources and accuracy of the curve fitted data used herein are given in NASA RP 1260.

  3. Temperature Dependence of Thermodynamic Properties of Thallium Chloride and Thallium Bromide

    NASA Astrophysics Data System (ADS)

    Kavanoz, H. B.

    2015-02-01

    Thermodynamic properties as lattice parameters, thermal expansion, heat capacities Cp and Cv, bulk modulus, and Gruneisen parameter of ionic halides TlCl and TlBr in solid and liquid phases were studied using classical molecular dynamics simulation (MD) with interionic Vashistha-Rahman (VR) model potential. In addition to the static and transport properties which have been previously reported by the author [13], this study further confirms that temperature dependence of the calculated thermophysical properties of TlCl and TlBr are in agreement with the available experimental data at both solid and liquid phases in terms of providing an alternative rigid ion potential. The results give a fairly good description of TlCl and TlBr in the temperature range 10-1000 K.

  4. Computer programs for thermodynamic and transport properties of hydrogen (tabcode-II)

    NASA Technical Reports Server (NTRS)

    Roder, H. M.; Mccarty, R. D.; Hall, W. J.

    1972-01-01

    The thermodynamic and transport properties of para and equilibrium hydrogen have been programmed into a series of computer routines. Input variables are the pair's pressure-temperature and pressure-enthalpy. The programs cover the range from 1 to 5000 psia with temperatures from the triple point to 6000 R or enthalpies from minus 130 BTU/lb to 25,000 BTU/lb. Output variables are enthalpy or temperature, density, entropy, thermal conductivity, viscosity, at constant volume, the heat capacity ratio, and a heat transfer parameter. Property values on the liquid and vapor boundaries are conveniently obtained through two small routines. The programs achieve high speed by using linear interpolation in a grid of precomputed points which define the surface of the property returned.

  5. Efficient construction of robust artificial neural networks for accurate determination of superficial sample optical properties.

    PubMed

    Chen, Yu-Wen; Tseng, Sheng-Hao

    2015-03-01

    In general, diffuse reflectance spectroscopy (DRS) systems work with photon diffusion models to determine the absorption coefficient μa and reduced scattering coefficient μs' of turbid samples. However, in some DRS measurement scenarios, such as using short source-detector separations to investigate superficial tissues with comparable μa and μs', photon diffusion models might be invalid or might not have analytical solutions. In this study, a systematic workflow of constructing a rapid, accurate photon transport model that is valid at short source-detector separations (SDSs) and at a wide range of sample albedo is revealed. To create such a model, we first employed a GPU (Graphic Processing Unit) based Monte Carlo model to calculate the reflectance at various sample optical property combinations and established a database at high speed. The database was then utilized to train an artificial neural network (ANN) for determining the sample absorption and reduced scattering coefficients from the reflectance measured at several SDSs without applying spectral constraints. The robustness of the produced ANN model was rigorously validated. We evaluated the performance of a successfully trained ANN using tissue simulating phantoms. We also determined the 500-1000 nm absorption and reduced scattering spectra of in-vivo skin using our ANN model and found that the values agree well with those reported in several independent studies. PMID:25798300

  6. Comparisons of Accurate Electronic, Transport, and Bulk Properties of XP (X = B, Al, Ga, In)

    NASA Astrophysics Data System (ADS)

    Malozovsky, Yuriy; Ejembi, John; Saliev, Azizjon; Franklin, Lashounda; Bagayoko, Diola

    We present comparisons of results from ab-initio,self-consistent local density approximation (LDA) calculations of accurate, electronic and related properties of zinc blende XP (X =B, Al, Ga, In) phosphides. We implemented the linear combination of atomic orbitals following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by Ekuma and Franklin (BZW-EF). Consequently, our results have the full physical content of DFT and agree very well with corresponding experimental ones [AIP Advances, 4, 127104 (2014)]. Our calculated, indirect band gap of 2.02 eV for BP, 2.56 eV for AlP, and of 2.29 eV for GaP, from Γ to X-point, are in excellent agreement with experimental values. Our calculated direct band gap of 1.43 eV, at Γ, for InP is also in an excellent agreement with experimental value. We discuss calculated electron and hole effective masses, total (DOS) and partial (pDOS) densities of states, and the bulk modulus of these phosphides. Acknowledgments: NSF and the Louisiana Board of Regents, LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, DOE - National, Nuclear Security Administration (NNSA) (Award Nos. DE-NA0001861 and DE- NA0002630), LaSPACE, and LONI-SUBR.

  7. A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Fu, Chia-Chun; Kulkarni, Pandurang M.; Scott Shell, M.; Gary Leal, L.

    2012-10-01

    Coarse-graining (CG) techniques have recently attracted great interest for providing descriptions at a mesoscopic level of resolution that preserve fluid thermodynamic and transport behaviors with a reduced number of degrees of freedom and hence less computational effort. One fundamental question arises: how well and to what extent can a "bottom-up" developed mesoscale model recover the physical properties of a molecular scale system? To answer this question, we explore systematically the properties of a CG model that is developed to represent an intermediate mesoscale model between the atomistic and continuum scales. This CG model aims to reduce the computational cost relative to a full atomistic simulation, and we assess to what extent it is possible to preserve both the thermodynamic and transport properties of an underlying reference all-atom Lennard-Jones (LJ) system. In this paper, only the thermodynamic properties are considered in detail. The transport properties will be examined in subsequent work. To coarse-grain, we first use the iterative Boltzmann inversion (IBI) to determine a CG potential for a (1-ϕ)N mesoscale particle system, where ϕ is the degree of coarse-graining, so as to reproduce the radial distribution function (RDF) of an N atomic particle system. Even though the uniqueness theorem guarantees a one to one relationship between the RDF and an effective pairwise potential, we find that RDFs are insensitive to the long-range part of the IBI-determined potentials, which provides some significant flexibility in further matching other properties. We then propose a reformulation of IBI as a robust minimization procedure that enables simultaneous matching of the RDF and the fluid pressure. We find that this new method mainly changes the attractive tail region of the CG potentials, and it improves the isothermal compressibility relative to pure IBI. We also find that there are optimal interaction cutoff lengths for the CG system, as a function of

  8. First-Principles Calculations of Thermodynamic Properties and Phase Diagrams of Binary Substitutional Alloys

    NASA Astrophysics Data System (ADS)

    Asta, Mark David

    In this dissertation it is shown how quantum and statistical mechanical computational techniques can be combined in order to make possible the calculation of thermodynamic properties for solid-state binary substitutional alloy phases from first principles, i.e., from a knowledge of only basic crystallographic information and the atomic numbers of the alloy constituents. The framework which is discussed here for performing such calculations is based on the formalism of cluster expansions. Using this formalism the statistical mechanical problem of computing substitutional alloy thermodynamic properties can be reduced to that of solving a generalized Ising model. It is shown how the parameters describing atomic interactions in such an Ising model can be derived with the structure inversion method from the results of quantum mechanical calculations of zero-temperature total energies for a number of ordered stoichiometric alloy compounds sharing a common underlying parent structure. Once the parameters in the generalized Ising model have been derived, alloy thermodynamic properties can be calculated by a variety of statistical mechanical techniques. In the work presented here the quantum and statistical mechanical calculations have been performed using the linear muffin-tin orbital and cluster variation methods, respectively. These computational methods are both described in some detail. The formalism and computational techniques mentioned in the previous paragraph are applied to the study of alloy phase stability in the Ti-Al and Cd-Mg systems. For Cd -Mg an effort is made to determine the relative magnitudes of the contributions to the alloy free energy arising from configurational disorder, structural relaxations, as well as vibrational and electronic excitations. It is shown that when all of these different contributions to the free energy are included, the calculated solid-state portion of the composition-temperature phase diagram for the Cd -Mg system is in

  9. Thermodynamic properties of gaseous fluorocarbons and isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon

    NASA Technical Reports Server (NTRS)

    Talcott, N. A., Jr.

    1977-01-01

    Equations and computer code are given for the thermodynamic properties of gaseous fluorocarbons in chemical equilibrium. In addition, isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon are included. The computer code calculates the equilibrium thermodynamic properties and, in some cases, the transport properties for the following fluorocarbons: CCl2F, CCl2F2, CBrF3, CF4, CHCl2F, CHF3, CCL2F-CCl2F, CCLF2-CClF2, CF3-CF3, and C4F8. Equilibrium thermodynamic properties are tabulated for six of the fluorocarbons(CCl3F, CCL2F2, CBrF3, CF4, CF3-CF3, and C4F8) and pressure-enthalpy diagrams are presented for CBrF3.

  10. Two-dimensional materials as emulsion stabilizers: interfacial thermodynamics and molecular barrier properties.

    PubMed

    Creighton, Megan A; Ohata, Yuzo; Miyawaki, Jin; Bose, Arijit; Hurt, Robert H

    2014-04-01

    A new application for two-dimensional (2D) materials is emulsification, where they can serve as ultrathin platelike interfacial stabilizers in two-liquid systems. We present a first detailed thermodynamic analysis of atomically thin 2D materials at organic-aqueous liquid-liquid interfaces and derive expressions for the transfer free energies of emulsion stabilization that account for material geometry, van der Waals transparency or opacity, and variable hydrophobicity. High mass potency is shown to be an intrinsic property of the 2D geometry, which at the atomically thin limit places every atom in contact with both liquid phases, resulting in unit atom efficiency. The thermodynamic model successfully predicts that graphene oxide but not pristine graphene has a favorable hydrophobic-hydrophilic balance for oil-water emulsion stabilization. Multilayer tiling is predicted to occur by the passivation of droplet surface patches left uncovered by packing inefficiencies in the first monolayer, and complete multilayer coverage is confirmed by cryogenic scanning electron microscopy. The molecular barrier function of graphene interfacial films causes a significant suppression of dispersed-phase evaporation rates with potential applications in controlled release. Finally, these emulsions can be used as templates for creating solid graphene foams or graphene microsacks filled with lipophilic cargos. Emerging 2D materials are promising as dispersants or emulsifiers where high mass potency and multifunctional properties are desired. PMID:24625132

  11. Thermodynamic Properties of Liquid Silver-Antimony-Tin Alloys Determined from Electrochemical and Calorimetric Measurements

    NASA Astrophysics Data System (ADS)

    Łapsa, Joanna; Onderka, Bogusław

    2016-05-01

    The thermodynamic properties of liquid Ag-Sb-Sn alloys were obtained through use of the drop solution calorimetric method and electromotive force (emf) measurements of galvanic cells with a yttria stabilized zirconia (YSZ) solid electrolyte. The experiments were carried out along Ag0.25Sb0.75, Ag0.5Sb0.5 and Ag0.75Sb0.25 sections of the ternary system in the temperature range from 973 K to 1223 K. From the measured emf, the tin activity in liquid solutions of Ag-Sb-Sn was determined for the first time. The partial and integral enthalpy of mixing were determined from calorimetric measurements at two temperatures. These measurements were performed along two cross-sections: Sb0.5Sn0.5 at 912 K and 1075 K, and Ag0.75Sb0.25 at 1075 K. Both experimental data sets were used to find ternary interaction parameters by applying the Redlich-Kister-Muggianu model of the substitutional solution. Consequently, the set of parameters describing the thermodynamic properties of the liquid phase was derived.

  12. Magneto-elastic effects and thermodynamic properties of ferromagnetic hcp Co

    NASA Astrophysics Data System (ADS)

    Kuang, Fang-Guang; Kuang, Xiao-Yu; Kang, Shu-Ying; Mao, Ai-Jie

    2014-05-01

    Using first principles projector augmented wave (PAW) potential method, the magneto-elastic effects and thermodynamic properties of ferromagnetic hcp Cobalt at high pressure and temperature are investigated. The calculated elastic constants from PBE+U method demonstrate a noticeable improvement with regard to experimental data. Various physical quantities under high pressure also present significant improvements, such as the bulk modulus, shear modulus, Young's modulus, Debye temperature, various sound velocities and the normalized acoustic velocities in the meridian plane. That is due to the fact that Cobalt system possesses large correlation effects. Meanwhile, the phonon dispersion curves are in excellent agreement with experimental data. It is not observed any anomaly or instability under compression. However, according to the E2g-phonon frequencies, the obtained pressure variation of C44 elastic modulus also suggests that the system has miraculous magneto-elastic effects. Moreover, the pressure and temperature dependence of thermodynamic properties are derived within the quasi-harmonic approximation for the first time. The obtained Grüneisen ratio, Anderon-Grüneisen parameter and the volume dependence of Grüneisen ratio display manifestly temperature and pressure dependences.

  13. Elastic and thermodynamical properties of cubic (3 C) silicon carbide under high pressure and high temperature

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Shriya, S.; Varshney, M.; Singh, N.; Khenata, R.

    2015-08-01

    Pressure-dependent first-order phase transition, mechanical, elastic, and thermodynamical properties of cubic zinc blende to rock-salt structures in 3 C silicon carbide (SiC) are presented. An effective interatomic interaction potential for SiC is formulated. The potential for SiC incorporates long-range Coulomb, charge transfer interactions, covalency effect, Hafemeister and Flygare type short-range overlap repulsion extended up to the second-neighbour ions, van der Waals interactions and zero point energy effects. The developed potential including many body non-central forces validates the Cauchy discrepancy successfully to explain the high-pressure structural transition, and associated volume collapse. The 3 C SiC ceramics lattice infers mechanical stiffening, thermal softening, and ductile (brittle) nature from the pressure (temperature) dependent elastic constants behaviour. To our knowledge, these are the first quantitative theoretical predictions of the pressure and temperature dependence of mechanical and thermodynamical properties explicitly the mechanical stiffening, thermally softening, and brittle/ductile nature of 3 C SiC and still awaits experimental confirmations.

  14. Thermodynamic properties of several soil- and sediment-derived natural organic materials.

    PubMed

    DeLapp, Rossane C; LeBoeuf, Eugene J; Bell, Katherine D

    2004-01-01

    Improved understanding of the structure of soil- and sediment-derived organic matter is critical to elucidating the mechanisms that control the reactivity and transport of contaminants in the environment. This work focuses on an experimental investigation of thermodynamic properties that are a function of the macromolecular structure of natural organic matter (NOM). A suite of thermal analysis instruments were employed to quantify glass transition temperatures (Tg), constant-pressure specific heat capacities (Cp), and thermal expansion coefficients (alpha) of several International Humic Substances Society (IHSS) soil-, sediment-, and aquatic-derived NOMs. Thermal mechanical analysis (TMA) of selected NOMs identified Tgs between 36 and 72 degrees C, and alphas ranging from 11 mum/m degrees C below the Tg to 242 mum/m degrees C above the Tg. Standard differential scanning calorimetry (DSC) and temperature-modulated differential scanning calorimetry (TMDSC) measurements provided additional evidence of glass transition behavior, including identification of multiple transition behavior in two aquatic samples. TMDSC also provided quantitative measures of Cp at 0 and 25 degrees C, ranging from 1.27 to 1.44 J/g degrees C. Results from TMA, DSC, and TMDSC analyses are consistent with glass transition theories for organic macromolecules, and the glass transition behavior of other NOM materials reported in previous studies. Discussion of the importance of quantifying these thermodynamic properties is presented in terms of improved physical and chemical characterization of NOM structures, and in terms of providing constraints to molecular simulation models of NOM structures. PMID:14581055

  15. Thermodynamic Properties of Liquid Silver-Antimony-Tin Alloys Determined from Electrochemical and Calorimetric Measurements

    NASA Astrophysics Data System (ADS)

    Łapsa, Joanna; Onderka, Bogusław

    2016-08-01

    The thermodynamic properties of liquid Ag-Sb-Sn alloys were obtained through use of the drop solution calorimetric method and electromotive force (emf) measurements of galvanic cells with a yttria stabilized zirconia (YSZ) solid electrolyte. The experiments were carried out along Ag0.25Sb0.75, Ag0.5Sb0.5 and Ag0.75Sb0.25 sections of the ternary system in the temperature range from 973 K to 1223 K. From the measured emf, the tin activity in liquid solutions of Ag-Sb-Sn was determined for the first time. The partial and integral enthalpy of mixing were determined from calorimetric measurements at two temperatures. These measurements were performed along two cross-sections: Sb0.5Sn0.5 at 912 K and 1075 K, and Ag0.75Sb0.25 at 1075 K. Both experimental data sets were used to find ternary interaction parameters by applying the Redlich-Kister-Muggianu model of the substitutional solution. Consequently, the set of parameters describing the thermodynamic properties of the liquid phase was derived.

  16. The impact of the layer thickness on the thermodynamic properties of pd hydride thin film electrodes.

    PubMed

    Vermeulen, Paul; Ledovskikh, Alexander; Danilov, Dmitry; Notten, Peter H L

    2006-10-19

    Recently, a lattice gas model was presented and successfully applied to simulate the absorption/desorption isotherms of various hydride-forming materials. The simulation results are expressed by parameters corresponding to several energy contributions, e.g., interaction energies. However, the use of a model system is indispensable in order to show the strength of the simulations. The palladium-hydrogen system is one of the most thoroughly described metal hydrides found in the literature and is therefore ideal for this purpose. The effects of decreasing the thickness of Pd thin films on the isotherms have been monitored experimentally and subsequently simulated. An excellent fit of the lattice gas model to the experimental data is found, and the corresponding parameters are used to describe several thermodynamic properties. It is analyzed that the contribution of H-H interaction energies to the total energy and the influence of the host lattice energy are significantly and systematically changing as a function of Pd thickness. Conclusively, it has been verified that the lattice gas model is a useful tool to analyze thermodynamic properties of hydrogen storage materials. PMID:17034217

  17. Computer-assisted analyses of the thermodynamic properties of slags in coal-combustion systems

    SciTech Connect

    Blander, M.; Pelton, A.D.

    1983-09-01

    Equations were developed for the analysis of the thermodynamic properties of molten silicate solutions; the equations take into account the unusual concentration and temperature dependence of the solution properties of ordered systems. For binary systems, these equations were coupled with an optimization computer program to analyze all reliable thermodynamic data, including phase diagrams, free energies and enthalpies of formation of compounds, activities of components, enthalpies of mixing, entropies of fusion, miscibility gaps, etc. In this manner, we analyzed data for five binary systems: CaO-SiO/sub 2/, Na/sub 2/O-SiO/sub 2/, CaO-Al/sub 2/O/sub 3/, Na/sub 2/O-Al/sub 2/O/sub 3/, and Al/sub 2/O/sub 3/-SiO/sub 2/. The results of the binary systems were combined, and an analysis done of three ternary systems: CaO-Al/sub 2/O/sub 3/-SiO/sub 2/, Na/sub 2/O-CaO-SiO/sub 2/, and Na/sub 2/O-Al/sub 2/O/sup 3/-SiO/sub 2/. A tentative analysis of the quaternary system, Na/sub 2/O-CaO-Al/sub 2/O/sub 3/-SiO/sub 2/, was also undertaken. 53 references, 51 figures, 3 tables.

  18. Thermodynamic properties of calcium-magnesium alloys determined by emf measurements

    SciTech Connect

    Newhouse, JM; Poizeau, S; Kim, H; Spatocco, BL; Sadoway, DR

    2013-02-28

    The thermodynamic properties of calcium-magnesium alloys were determined by electromotive force (emf) measurements using a Ca(in Bi)vertical bar CaF2 vertical bar Ca(in Mg) cell over the temperature range 713-1048 K. The activity and partial molar Gibbs free energy of calcium in magnesium were calculated for nine Ca-Mg alloys, calcium mole fractions varying from x(ca) = 0.01 to 0.80. Thermodynamic properties of magnesium in calcium and the molar Gibbs free energy of mixing were estimated using the Gibbs-Duhem relationship. In the all-liquid region at 1010 K, the activity of calcium in magnesium was found to range between 8.8 x 10(-4) and 0.94 versus pure calcium. The molecular interaction volume model (MIVM) was used to model the activity coefficient of Ca and Mg in Ca-Mg liquid alloys. Based on this work, Ca-Mg alloys show promise as the negative electrode of a liquid metal battery in which calcium is the itinerant species: alloying with Mg results in both a decrease in operating temperature and suppression of Ca metal solubility in the molten salt electrolyte. (C) 2012 Elsevier Ltd. All rights reserved.

  19. Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

    NASA Astrophysics Data System (ADS)

    Rong, Yang; Bin, Tang; Tao, Gao; BingYun, Ao

    2016-06-01

    Hybrid density functional theory is employed to systematically investigate the structural, magnetic, vibrational, thermodynamic properties of plutonium monocarbide (PuC and PuC0.75). For comparison, the results obtained by DFT, DFT + U are also given. For PuC and PuC0.75, Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic (AFM) structure. The calculated phonon spectra suggest that PuC and PuC0.75 are dynamically stable. Values of the Helmholtz free energy ΔF, internal energy ΔE, entropy S, and constant-volume specific heat C v of PuC and PuC0.75 are given. The results are in good agreement with available experimental or theoretical data. As for the chemical bonding nature, the difference charge densities, the partial densities of states and the Bader charge analysis suggest that the Pu–C bonds of PuC and PuC0.75 have a mixture of covalent character and ionic character. The effect of carbon vacancy on the chemical bonding is also discussed in detail. We expect that our study can provide some useful reference for further experimental research on the phonon density of states, thermodynamic properties of the plutonium monocarbide. Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160 and 21401173).

  20. The thermodynamic properties to 700 K of naphthalene and 2,7-dimethylnaphthalene

    NASA Astrophysics Data System (ADS)

    Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Steele, W. V.

    1993-08-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for naphthalene and 2,7-dimethylnaphthalene. Experimental methods included adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, and differential-scanning calorimetry (d.s.c.). The critical temperature and critical density were determined experimentally for each compound and the critical pressures were derived from fitting procedures. Vapor-pressure measurements reported in the literature were compared with the results obtained in this research. Enthalpies of vaporization and sublimation were derived from the experimental measurements and compared with literature results. New self-consistent equations for the variation of sublimation pressure with temperature for naphthalene and 2,7-dimethylnaphthalene were derived. Literature values for entropies and enthalpies of the liquid phases and energies of combustion were combined with the present results to derive entropies, enthalpies, and Gibbs energies of formation for the ideal gases for selected temperatures between 298.15 K and 700 K. The ideal-gas properties for naphthalene were compared with values obtained using statistical mechanics with various fundamental vibrational frequency assignments available in the literature. A scheme to estimate the ideal-gas thermodynamic functions for alkylnaphthalenes was updated. The barrier to methyl-group rotation in 2,7-dimethylnaphthalene was shown to be of the same order of magnitude as that published for toluene. Values for ideal-gas entropies for 2-methylnaphthalene in the temperature range 300 K to 700 K were estimated.

  1. Evaluation of the thermodynamic properties of hydrated metal oxide nanoparticles by INS techniques

    SciTech Connect

    Spencer, Elinor; Ross, Dr. Nancy; Parker, Stewart F.; Kolesnikov, Alexander I

    2013-01-01

    In this contribution we will present a detailed methodology for the elucidation of the following aspects of the thermodynamic properties of hydrated metal oxide nanoparticles from high-resolution, low-temperature inelastic neutron scattering (INS) data: (i) the isochoric heat capacity and entropy of the hydration layers both chemi- and physisorbed to the particle surface; (ii) the magnetic contribution to the heat capacity of the nanoparticles. This will include the calculation of the vibrational density of states (VDOS) from the raw INS spectra, and the subsequent extraction of the thermodynamic data from the VDOS. This technique will be described in terms of a worked example namely, cobalt oxide (Co3O4 and CoO). To complement this evaluation of the physical properties of metal oxide nanoparticle systems, we will emphasise the importance of high-resolution, high-energy INS for the determination of the structure and dynamics of the water species, namely molecular (H2O) and dissociated water (OH, hydroxyl), confined to the oxide surfaces. For this component of the chapter we will focus on INS investigations of hydrated isostructural rutile (a-TiO2) and cassiterite (SnO2) nanoparticles. We will complete this discussion of nanoparticle analysis by including an appraisal of the INS instrumentation employed in such studies with particular focus on TOSCA [ISIS, Rutherford Appleton Laboratory (RAL), U.K.] and the newly developed spectrometer SEQUOIA [SNS, Oak Ridge National Laboratory (ORNL), U.S.A].

  2. Regularly alternating spin- 1 /2 anisotropic XY chains: The ground-state and thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Derzhko, Oleg; Richter, Johannes; Krokhmalskii, Taras; Zaburannyi, Oles'

    2004-06-01

    Using the Jordan-Wigner transformation and continued fractions we calculate rigorously the thermodynamic quantities for the spin- 1 /2 transverse Ising chain with periodically varying intersite interactions and/or on-site fields. We consider in detail the properties of the chains having a period of the transverse field modulation equal to 3. The regularly alternating transverse Ising chain exhibits several quantum phase transition points, where the number of transition points for a given period of alternation strongly depends on the specific set of the Hamiltonian parameters. The critical behavior in most cases is the same as for the uniform chain. However, for certain sets of the Hamiltonian parameters the critical behavior may be changed and weak singularities in the ground-state quantities appear. Due to the regular alternation of the Hamiltonian parameters the transverse Ising chain may exhibit plateaulike steps in the zero-temperature dependence of the transverse magnetization vs transverse field and many-peak temperature profiles of the specific heat. We compare the ground-state properties of regularly alternating transverse Ising and transverse XX chains and of regularly alternating quantum and classical chains. Making use of the corresponding unitary transformations we extend the elaborated approach to the study of thermodynamics of regularly alternating spin- 1 /2 anisotropic XY chains without field. We use the exact expression for the ground-state energy of such a chain of period 2 to discuss how the exchange interaction anisotropy destroys the spin-Peierls dimerized phase.

  3. Pairing and thermodynamics properties of finite-systems with fixed number of particles

    NASA Astrophysics Data System (ADS)

    Gambacurta, D.; Lacroix, D.

    2012-12-01

    A canonical description of the thermodynamical pairing properties of small systems is achieved by using the Variation After Projection approach at finite temperature. The minimization of the free energy is made by a direct evaluation of the energy and full diagonalization of the entropy. We use the Richardson - pairing model whose exact solution allows to study the reliability of different approaches. We show that the Projection After Variation approach, that is usually performed at zero temperature with rather good success, provides a quite poor description at finite temperature. On the contrary, the Variation After Projection applied at finite temperature provides a perfect reproduction of the exact canonical properties of odd or even systems from very low to high temperature.

  4. Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations

    NASA Astrophysics Data System (ADS)

    Mishra, Rashmi; Srivastava, Anubha; Sharma, Anamika; Tandon, Poonam; Baraldi, Cecilia; Gamberini, Maria Christina

    2013-01-01

    The global problem of advancing bacterial resistance to newer drugs has led to renewed interest in the use of Chloramphenicol Palmitate (C27H42Cl2N2O6) [Palmitic acid alpha ester with D-threo-(-),2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide also known as Detereopal]. The characterization of the three polymorphic forms of Chloramphenicol Palmitate (CPP) was done spectroscopically by employing FT-IR and FT-Raman techniques. The equilibrium geometry, various bonding features, and harmonic wavenumbers have been investigated for most stable form A with the help of DFT calculations and a good correlation was found between experimental data and theoretical values. Electronic properties have been analyzed employing TD-DFT for both gaseous and solvent phase. The theoretical calculation of thermodynamical properties along with NBO analysis has also been performed to have a deep insight into the molecule for further applications.

  5. Structural, elastic and thermodynamic properties of Mo3Si and Mo3Ge

    NASA Astrophysics Data System (ADS)

    Zhong, Sheng-Yi; Chen, Zhe; Wang, Mingliang; Chen, Dong

    2016-01-01

    The structural, elastic and thermodynamic properties of the cubic Mo3Si and Mo3Ge intermetallics were investigated using density functional theory within the local density approximation (LDA) and generalized gradient approximation (GGA) methods. The results showed that the structural and elastic properties (i.e., elastic constants, bulk modulus, shear modulus and Young's modulus) derived by the GGA method were in good agreement with the available experimental and theoretical values. Using the quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and coefficient of thermal expansion under pressure ranging from 0 to 25 GPa and at temperature ranging from 0 to 1800 K were obtained and analyzed for both compounds.

  6. Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

    PubMed

    Jiang, Hao; Mester, Zoltan; Moultos, Othonas A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

    2015-08-11

    Molecular dynamics and Monte Carlo simulations were performed to obtain thermodynamic and transport properties of the binary H2O + NaCl system using the polarizable force fields of Kiss and Baranyai ( J. Chem. Phys. 2013 , 138 , 204507 and 2014 , 141 , 114501 ). In particular, liquid densities, electrolyte and crystal chemical potentials of NaCl, salt solubilities, mean ionic activity coefficients, vapor pressures, vapor-liquid interfacial tensions, and viscosities were obtained as functions of temperature, pressure, and salt concentration. We compared the performance of the polarizable force fields against fixed-point-charge (nonpolarizable) models. Most of the properties of interest are better represented by the polarizable models, which also remain physically realistic at elevated temperatures. PMID:26574461

  7. Thermodynamic simulation of the elastic and thermal properties of cobalt monosilicide

    NASA Astrophysics Data System (ADS)

    Povzner, A. A.; Filanovich, A. N.; Nogovitsyna, T. A.

    2016-06-01

    A self-consistent thermodynamic model is used to calculate the temperature dependences of the heat capacity, the thermal expansion coefficient, the bulk compression modulus, the density, Debye temperature, and the Grüneisen parameter of CoSi in the temperature range 0-1400 K. The calculation results agree well with the existing experimental data and can be used to predict the properties of CoSi in the temperature range that has not been experimentally studied. Cobalt monosilicide is shown to have a significant phonon anharmonicity, which can be caused by an electron-phonon interaction, and this anharmonicity should be taken into account in the simulation of its thermoelectric properties.

  8. Improved Relationships for the Thermodynamic Properties of Carbon Phases at Detonation Conditions

    NASA Astrophysics Data System (ADS)

    Stiel, Leonard; Baker, Ernest; Murphy, Daniel

    2013-06-01

    In order to improve the procedures utilized in the Jaguar thermochemical program for carbon, volumetric and heat capacity relationships have been developed for graphite, diamond, and liquid carbon forms. Available experimental thermodynamic property and Hugoniot data have been analyzed to establish optimum equations of state for the carbon phases. The appropriate carbon form or multiple forms at equilibrium results from the minimization of the Gibbs free energy of the system. The resulting relationships are utilized to examine the phase behavior of carbon at elevated temperatures and pressures. The behavior of metastable carbon states is optimized by analyses of Hugoniot data for hydrocarbons, and C-J and cylinder velocities for a database of CHNO explosives. The accuracy of the resulting relationships is demonstrated by comparisons for several properties, including the Hugoniot behavior of oxygen-deficient explosives at overdriven conditions.

  9. Thermodynamic properties of Na 2SO 4(aq) above 200°C

    NASA Astrophysics Data System (ADS)

    Pitzer, Kenneth S.; Das, Bijan

    1998-03-01

    In 1988 Pabalan and Pitzer published in this journal two equations valid for various thermodynamic functions for Na 2SO 4(aq) at temperatures to 300°C. One was based on their measurements at 200 bars pressure, with other data at low temperatures converted to that pressure. The second equation was for 1 bar to 100°C and P sat at higher temperatures. At temperatures below 200°C, the effect of pressure was reasonably well known from volumetric measurements and other data, but above 200°C there were no volumetric data available. Thus, the activity and osmotic coefficients reported for P sat above 200°C were based on estimates of the effect of the (200 bar-P sat) pressure difference. Recent volumetric measurements to 300°C of Obšil et al 1996, Obšil et al 1997) yield accurate values for this pressure effect, which are presented here. Comparisons show that the estimates of 1988 were good and that the activity coefficients of 1988 are accurate within the uncertainties of various other input data.

  10. The metastable T-P phase diagram and anomalous thermodynamic properties of supercooled water

    NASA Astrophysics Data System (ADS)

    Ponyatovsky, E. G.; Sinitsyn, V. V.; Pozdnyakova, T. A.

    1998-08-01

    The metastable T-P phase diagram and the anomalies of the thermodynamic properties of supercooled water are calculated on the basis of a two-level thermodynamic model. Water is considered as a mixture of two components which differ in atomic configurations and correspond to low-density amorphous (lda) and high-density amorphous (hda) ice. The expression for the Gibbs potential of water is written in the form which is analogous to that of usual regular binary solutions. But this model considers the concentration, c, of the components, as a pressure and temperature-dependent internal parameter. There are only four constants in the expression for the Gibbs potential: the differences in the specific volumes, entropies, and energies of the two components and the mixing energy of the components whose values are ΔV0=-3.8 cm3/mol, ΔS0=4.225 J/mol, ΔE0=1037 J/mol, and U=3824 J/mol, respectively. The lda-hda phase equilibrium line terminates at the critical point, Tcr=230 K and Pcr=0.173 kbar, the second critical point in the phase diagram of water. The anomalous thermal dependence of the specific volume, the heat expansion coefficient, and the specific heat of water calculated for the atmospheric pressure is in a good quantitative agreement with the available experimental data. Thus anomalous properties of supercooled water are well explained by the occurrence of the second critical point close to the atmospheric pressure. The absolute value of parameter c is not crucial for the thermal behavior of properties, instead, the anomalies in water are due to the dependence on pressure and temperature. The parameter c behavior is analyzed in various pressure and temperature ranges around the second critical point. The thermal dependence of parameter c is very weak in the temperature range of 290-350 K at atmospheric pressure. As a consequence, the thermodynamic properties of water behave in this range like those of a normal liquid though water stays a mixture of two components

  11. First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling of YB6

    NASA Astrophysics Data System (ADS)

    Xu, Ying; Zhang, Lijun; Cui, Tian; Li, Yan; Xie, Yu; Yu, Wen; Ma, Yanming; Zou, Guangtian

    2007-12-01

    The electronic, vibrational, and superconducting properties of YB6 with pressure have been extensively studied using the ab initio calculations. The Fermi surface calculation indicates a pressure-induced electronic topological transition under compression. The lattice dynamic study strongly suggests the existence of phase transition in YB6 under high pressure by evidence of a pressure-induced phonon softening behavior. Moreover, the calculated electron-phonon coupling (EPC) of YB6 with both the linear response theory and the rigid-muffin-tin approximation suggested that pairing electrons are mainly mediated by the Y low-lying phonon vibrations, and the hardening of Y low-lying phonon frequency with pressure is responsible for the decreased EPC. The current superconducting theory agrees well with the experimental suggestions [R. Lortz , Phys. Rev. B 73, 024512 (2006)], but in apparent contrasts to earlier theoretical calculations [G. Schell , Phys. Rev. B 25, 1589 (1982)]. Furthermore, the thermodynamic calculations within the quasiharmonic approximation give an accurate description of the pressure-temperature dependence of the linear thermal-expansion coefficient, bulk modulus, specific heat, and overall Grüneisen parameters to compare with the experimental measurement.

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

    SciTech Connect

    Kabadi, V.N.

    1992-10-01

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

  13. Thermodynamic properties of a geothermal working fluid; 90% isobutane-10% isopentane: Final report

    SciTech Connect

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

    1987-04-01

    We present tables of thermodynamic properties, and dew and bubble properties, of a mixture of 90 mol % isobutane and 10 mol % isopentane, a working fluid in a binary geothermal power cycle. The tables are generated by a formulation of the Helmholtz free energy, in which the mixture properties are mapped onto the known properties of pure isobutane by means of the principle of generalized corresponding states. The data base for the Helmholtz free energy formulation is new. We report data obtained in three different apparatus: critical-line and isopentane vapor pressure data obtained in a visual cell; vapor-liquid equilibria data obtained in a mercury-operated variable-volume cell; and pressure-volume-temperature data for the 90 mol %-10 mol % mixture obtained in a semi-automated Burnett-isochoric apparatus. The principles of the methods, and estimates of the reliability, are discussed and all experimental data are compared with the surface. The results are tables of specific volume, enthalpy, entropy, specific heat and density and temperature derivatives of the pressure at 10 K temperature increments from 240 to 600 K along isobars from 0.01 to 20 MPa. Separate tables are prepared from the dew and bubble properties of the 90-10 mixture. Estimates of the effects of isomeric impurity of isobutane are given in graphical form.

  14. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    NASA Astrophysics Data System (ADS)

    Xu, Zhongnan; Joshi, Yogesh V.; Raman, Sumathy; Kitchin, John R.

    2015-04-01

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  15. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    SciTech Connect

    Xu, Zhongnan; Kitchin, John R.; Joshi, Yogesh V.; Raman, Sumathy

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  16. Molecular simulation of thermodynamic and transport properties for the H{sub 2}O+NaCl system

    SciTech Connect

    Orozco, Gustavo A.; Jiang, Hao; Panagiotopoulos, Athanassios Z.; Moultos, Othonas A.; Economou, Ioannis G.

    2014-12-21

    Molecular dynamics and Monte Carlo simulations have been carried out to obtain thermodynamic and transport properties of the binary mixture H{sub 2}O+NaCl at temperatures from T = 298 to 473 K. In particular, vapor pressures, liquid densities, viscosities, and vapor-liquid interfacial tensions have been obtained as functions of pressure and salt concentration. Several previously proposed fixed-point-charge models that include either Lennard-Jones (LJ) 12-6 or exponential-6 (Exp6) functional forms to describe non-Coulombic interactions were studied. In particular, for water we used the SPC and SPC/E (LJ) models in their rigid forms, a semiflexible version of the SPC/E (LJ) model, and the Errington-Panagiotopoulos Exp6 model; for NaCl, we used the Smith-Dang and Joung-Cheatham (LJ) parameterizations as well as the Tosi-Fumi (Exp6) model. While none of the model combinations are able to reproduce simultaneously all target properties, vapor pressures are well represented using the SPC plus Joung-Cheathem model combination, and all LJ models do well for the liquid density, with the semiflexible SPC/E plus Joung-Cheatham combination being the most accurate. For viscosities, the combination of rigid SPC/E plus Smith-Dang is the best alternative. For interfacial tensions, the combination of the semiflexible SPC/E plus Smith-Dang or Joung-Cheatham gives the best results. Inclusion of water flexibility improves the mixture densities and interfacial tensions, at the cost of larger deviations for the vapor pressures and viscosities. The Exp6 water plus Tosi-Fumi salt model combination was found to perform poorly for most of the properties of interest, in particular being unable to describe the experimental trend for the vapor pressure as a function of salt concentration.

  17. Validation of antifreeze properties of glutathione based on its thermodynamic characteristics and protection of baker's yeast during cryopreservation.

    PubMed

    Zhang, Chao; Zhang, Hui; Wang, Li; Yao, Huiyuan

    2007-06-13

    The antifreeze ability of glutathione was evaluated on the basis of its thermodynamic characteristics and protection of baker's yeast during cryopreservation at -30 degrees C. The thermodynamic characteristics and protection of baker's yeast of glutathione were similar to those of known antifreeze proteins, such as carrot antifreeze protein and holly antifreeze protein. These properties included lowering the freezing point at about 0.20 degrees C non-colligatively, decreasing freezable water content, controlling the movement of free water for its strong hydrophilicity, and improving baker's yeast survival during the simulated processing of frozen dough. Therefore, glutathione was viewed to be an antifreeze protein like substance on the basis of its unique thermodynamic characteristics and protection of baker's yeast. The method combining thermodynamic characteristic analysis and protection evaluation is a new and simple way to screen new antifreeze proteins. PMID:17508758

  18. Magnetic and thermodynamic properties of the 3-D periodic anderson lattice hamiltonian

    SciTech Connect

    Huscrot, C.; McMahan, A. K.; Pollock, E. I; Scalettar, R. T.

    1998-09-10

    Tight-binding models capture many of the qualitative features of interaction-induced effects in solids. For example, the simplest such model, the single-band Hubbard Hamiltonian, describes the Mott insulating phase which occurs in correlated systems, despite the fact that the one electron band is nominally only half-filled, as well as the tendency towards magnetic order. Both phenomena occur in the transition metal oxides. The Periodic Anderson Model (PAM) is a step towards incorporating more complex orbital structure. It contains a pair of orbitals on each site--a delocalized conduction band and a set of highly correlated, localized states. The PAM successfully describes conditions for transitions between antiferromagnetic order of the local moments and phases in which these moments are quenched into singlets paired with conduction electrons. These phenomena are central to heavy fermion systems. The pressure-induced volume collapse in Ce has also been attributed to Kondo-like quenching of the local f moments in this metal, as has been discussed in the context of the impurity Anderson Model. The authors describe Quantum Monte Carlo (QMC) calculations of the magnetic and thermodynamic properties of the PAM in three dimensions. Previous QMC studies have been reported in one and two dimensions. A focus of our attention will be on the density of states and the specific heat. The organization of this paper is as follows. They first introduce the PAM and outline some of its properties. Next, a brief presentation of the Quantum Monte Carlo, Maximum Entropy, and Hartree-Fock methods is given. They then show the equilibrium magnetic properties of the PAM, including the spin correlations between conduction and localized orbitals, and antiferromagnetic correlations in the localized band, before turning to the thermodynamics and the density of states. A concluding section describes connections of this work to the problem of the rare earth volume collapse transitions.

  19. Atmospheric amines - Part II. Thermodynamic properties and gas/particle partitioning

    NASA Astrophysics Data System (ADS)

    Ge, Xinlei; Wexler, Anthony S.; Clegg, Simon L.

    2011-01-01

    Amines enter the atmosphere from a wide range of sources, but relatively little is known about their atmospheric behavior, especially their role in gas/particle partitioning. In Part I of this work ( Ge et al., 2011) a total of 154 amines, 32 amino acids and urea were identified as occurring in the atmosphere, based upon a survey of the literature. In this work we compile data for the thermodynamic properties of the amines which control gas/particle partitioning (Henry's Law constant, liquid vapor pressure, acid dissociation constant, activity coefficient and solubility in water), and also estimate the solid/gas dissociation constants of their nitrate and chloride salts. Prediction methods for boiling point, liquid vapor pressure, acid dissociation constant and the solubility of the amines in water are evaluated, and used to estimate values of the equilibrium constants where experimental data are lacking. Partitioning of amines into aqueous aerosols is strongly dependent upon pH and is greatest for acidic aerosols. For several common amines the tendency to partition to the particle phase is similar to or greater than that of ammonia. Our results are presented as tables of values of thermodynamic equilibrium constants, which are also incorporated into the Extended Aerosol Inorganics Model ( E-AIM, http://www.aim.env.uea.ac.uk/aim/aim.php) to enable gas/aerosol partitioning and other calculations to be carried out.

  20. On the thermodynamic properties of the Rb3C60 superconductor

    NASA Astrophysics Data System (ADS)

    Szcze&şacute; niak, R.; Durajski, A. P.; Pach, P. W.

    2014-05-01

    The thermodynamic properties of the superconducting state in Rb3C60 fulleride have been studied in the framework of the Migdal-Eliashberg approach. In the first step, the high physical value of the Coulomb pseudopotential has been predicted (μC★=0.33), which corresponds to the screened Coulomb potential UC=0.61 eV. Next, the temperature dependence of the order parameter and the wave function renormalization factor has been calculated. On the basis of the obtained results, the ratio of the energy gap to the critical temperature (RΔ≡2Δ(0)/kBTC), the ratio of the specific heat jump to the normal state specific heat (RC≡ΔCTC/CNTC), and the parameter connected with the thermodynamic critical field (RH≡TCCNTC/HC2(0)) have been estimated. It has been shown that the above parameters significantly differ from the BCS predictions: RΔ=4.06,RC=2.15, and RH=0.145. Finally, the temperature dependence of the electron effective mass (me★) has been presented; me★ assumes maximum at the critical temperature: 2.27me, where me denotes the electron band mass. In the paper, the obtained theoretical results have been also compared with the experimental data.

  1. Thermodynamic and mechanical properties of crystalline CoSb3: A molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Yang, Xu-qiu; Zhai, Peng-cheng; Liu, Li-sheng; Zhang, Qing-jie

    2011-06-01

    Molecular dynamics simulations have been performed to study the fundamental thermodynamic and mechanical properties of single-crystalline skutterudite CoSb3 in the nanometric scale. The several interesting thermodynamic predictions, including linear thermal expansion coefficient, specific heat capacity, thermal conductivity, and temperature dependence of elastic constants, show excellent agreement with data available in the literature. The classic mechanical tests of uniaxial tension and compression are performed respectively at constant temperatures. The CoSb3 single-crystal exhibits nonlinear elastic response during the deformation process and the sustainable stress is very high, demonstrating its outstanding stability. An interesting phenomenon occurs at compression that the stress-strain curve undergoes a transition. The cause of the transition is an atomic reconstruction, which is observed and interpreted on the basis of interatomic interactions. Both of the failure patterns under tension and compression reveal brittleness of the material. The increasing of temperature would result in a linear degradation of the effective Young's modulus and ultimate strength, but its effect on Poisson's ratio is negligible. The results provide the groundwork for future studies of service behavior of the skutterudites-based thermoelectric devices.

  2. Structure, thermodynamic properties, and phase diagrams of few colloids confined in a spherical pore.

    PubMed

    Paganini, Iván E; Pastorino, Claudio; Urrutia, Ignacio

    2015-06-28

    We study a system of few colloids confined in a small spherical cavity with event driven molecular dynamics simulations in the canonical ensemble. The colloidal particles interact through a short range square-well potential that takes into account the basic elements of attraction and excluded-volume repulsion of the interaction among colloids. We analyze the structural and thermodynamic properties of this few-body confined system in the framework of inhomogeneous fluids theory. Pair correlation function and density profile are used to determine the structure and the spatial characteristics of the system. Pressure on the walls, internal energy, and surface quantities such as surface tension and adsorption are also analyzed for a wide range of densities and temperatures. We have characterized systems from 2 to 6 confined particles, identifying distinctive qualitative behavior over the thermodynamic plane T - ρ, in a few-particle equivalent to phase diagrams of macroscopic systems. Applying the extended law of corresponding states, the square well interaction is mapped to the Asakura-Oosawa model for colloid-polymer mixtures. We link explicitly the temperature of the confined square-well fluid to the equivalent packing fraction of polymers in the Asakura-Oosawa model. Using this approach, we study the confined system of few colloids in a colloid-polymer mixture. PMID:26133449

  3. First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

    NASA Astrophysics Data System (ADS)

    Xiao-Lin, Zhang; Yuan-Yuan, Wu; Xiao-Hong, Shao; Yong, Lu; Ping, Zhang

    2016-05-01

    The high pressure behaviors of Th4H15 and ThH2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy–volume relations, the bct phase of ThH2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH2 and bcc Th4H15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th4H15 and bct ThH2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th4H15 and ThH2. Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

  4. Thermodynamic and Transport Properties of Superconducting Mg{sup 10}B{sub 2}

    SciTech Connect

    Finnemore, D. K.; Ostenson, J. E.; Bud'ko, S. L.; Lapertot, G.; Canfield, P. C.

    2001-03-12

    Transport and thermodynamic properties of a sintered pellet of the newly discovered MgB{sub 2} superconductor have been measured to determine the characteristic critical magnetic fields and critical current densities. Both resistive transition and magnetization data give similar values of the upper critical field, H{sub c2} , with magnetization data giving dH{sub c2}/dT=0.44 T/ K at the transition temperature of T{sub c}=40.2 K . Close to the transition temperature, magnetization curves are thermodynamically reversible, but at low temperatures the trapped flux can be on the order of 1T. The value of dH{sub c}/dT at T{sub c} is estimated to be about 12 mT/K , a value similar to classical superconductors like Sn. Hence, the Ginzburg-Landau parameter {kappa}{approx}26 . Estimates of the critical supercurrent density, J{sub c} , using hysteresis loops and the Bean model, give critical current densities on the order of 10{sup 5} A/cm {sup 2} . Hence the supercurrent coupling through the grain boundaries is comparable to intermetallics like Nb{sub 3}Sn .

  5. FLUID: A numerical interpolation procedure for obtaining thermodynamic and transport properties of fluids

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1977-01-01

    A computer program subroutine, FLUID, was developed to calculate thermodynamic and transport properties of pure fluid substances. It provides for determining the thermodynamic state from assigned values for temperature-density, pressure-density, temperature-pressure, pressure-entropy, or pressure-enthalpy. Liquid or two-phase (liquid-gas) conditions are considered as well as the gas phase. A van der Waals model is used to obtain approximate state values; these values are then corrected for real gas effects by model-correction factors obtained from tables based on experimental data. Saturation conditions, specific heat, entropy, and enthalpy data are included in the tables for each gas. Since these tables are external to the FLUID subroutine itself, FLUID can implement any gas for which a set of tables has been generated. (A setup phase is used to establish pointers dynamically to the tables for a specific gas.) Data-table preparation is described. FLUID is available in both SFTRAN and FORTRAN

  6. Structure, thermodynamic properties, and phase diagrams of few colloids confined in a spherical pore

    SciTech Connect

    Paganini, Iván E.; Pastorino, Claudio Urrutia, Ignacio

    2015-06-28

    We study a system of few colloids confined in a small spherical cavity with event driven molecular dynamics simulations in the canonical ensemble. The colloidal particles interact through a short range square-well potential that takes into account the basic elements of attraction and excluded-volume repulsion of the interaction among colloids. We analyze the structural and thermodynamic properties of this few-body confined system in the framework of inhomogeneous fluids theory. Pair correlation function and density profile are used to determine the structure and the spatial characteristics of the system. Pressure on the walls, internal energy, and surface quantities such as surface tension and adsorption are also analyzed for a wide range of densities and temperatures. We have characterized systems from 2 to 6 confined particles, identifying distinctive qualitative behavior over the thermodynamic plane T − ρ, in a few-particle equivalent to phase diagrams of macroscopic systems. Applying the extended law of corresponding states, the square well interaction is mapped to the Asakura-Oosawa model for colloid-polymer mixtures. We link explicitly the temperature of the confined square-well fluid to the equivalent packing fraction of polymers in the Asakura-Oosawa model. Using this approach, we study the confined system of few colloids in a colloid-polymer mixture.

  7. Thermodynamic properties of 9-methylcarbazole and 1,2,3,4-tetrahydro-9-methylcarbazole

    SciTech Connect

    Steele, W.V.; Knipmeyer, S.E.; Nguyen, A.; Chirico, R.D.

    1991-04-01

    Removal of carbazole and its derivatives from heavy petroleum has proved to be particularly difficult using present technology. Studies have shown carbazole and its alkyl-homologs are the dominant nitrogen-containing components in clarified slurry oils, thereby indicating their low reactivity and/or formation during cat-cracking processes. The results reported here will point the way to the development of new methods of nitrogen removal from carbazole and its derivatives. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for 9-methylcarbazole and 1,2,3,4-tetrahydro-9-methylcarbazole. For studies on 1,2,3,4-tetrahydro-9-methylcarbazole experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). Adiabatic heat-capacity and combustion calorimetric studies were reported previously for 9-methylcarbazole. Vapor pressures by comparative ebulliometry and inclined-piston gauge manometry, and heat-capacities for the liquid phase by d.s.c. are reported here. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 298.15 K and near 700 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathway of the initial hydrogenation step in the carbazole/H{sub 2} hydrodenitrogenation network. 52 refs., 9 figs., 15 tabs.

  8. The thermodynamic properties of hydrated γ-Al{sub 2}O{sub 3} nanoparticles

    SciTech Connect

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

    2013-12-28

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

  9. The structural, elastic and thermodynamic properties of intermetallic compound CeGa2

    NASA Astrophysics Data System (ADS)

    Çiftci, Yasemin; Çolakoǧlu, Kemal; Çoban, Cansu; Deligöz, Engin

    2012-02-01

    The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density functional theory within the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. The results on the basic physical parameters, such as the lattice constant, the bulk modulus, the pressure derivative of bulk modulus, the phase-transition pressure (P t) from P6/mmm to P-3m1 structure, the second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and the isotropic shear modulus are presented. In order to gain further information, the pressure and temperature-dependent behavior of the volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the entropy, Debye temperature and Grüneisen parameter are also evaluated over a pressure range of 0-6 GPa and a wide temperature range of 0-1800 K. The obtained results are in agreement with the available experimental and the other theoretical values.

  10. The structural, elastic and thermodynamic properties of intermetallic compound CeGa2

    NASA Astrophysics Data System (ADS)

    Çiftci, Yasemin Ö.; Çolakoǧlu, Kemal; Çoban, Cansu; Deligöz, Engin

    2012-02-01

    The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density functional theory within the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. The results on the basic physical parameters, such as the lattice constant, the bulk modulus, the pressure derivative of bulk modulus, the phase-transition pressure ( P t ) from P6/mmm to P-3m1 structure, the second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and the isotropic shear modulus are presented. In order to gain further information, the pressure and temperature-dependent behavior of the volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the entropy, Debye temperature and Grüneisen parameter are also evaluated over a pressure range of 0-6 GPa and a wide temperature range of 0-1800 K. The obtained results are in agreement with the available experimental and the other theoretical values.

  11. Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regions

    SciTech Connect

    Urrutia, Ignacio

    2015-06-28

    Recently, new insights into the relation between the geometry of the vessel that confines a fluid and its thermodynamic properties were traced through the study of cluster integrals for inhomogeneous fluids. In this work, I analyze the thermodynamic properties of fluids confined in wedges or by edges, emphasizing on the question of the region to which these properties refer. In this context, the relations between the line-thermodynamic properties referred to different regions are derived as analytic functions of the dihedral angle α, for 0 < α < 2π, which enables a unified approach to both edges and wedges. As a simple application of these results, I analyze the properties of the confined gas in the low-density regime. Finally, using recent analytic results for the second cluster integral of the confined hard sphere fluid, the low density behavior of the line thermodynamic properties is analytically studied up to order two in the density for 0 < α < 2π and by adopting different reference regions.

  12. Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regions.

    PubMed

    Urrutia, Ignacio

    2015-06-28

    Recently, new insights into the relation between the geometry of the vessel that confines a fluid and its thermodynamic properties were traced through the study of cluster integrals for inhomogeneous fluids. In this work, I analyze the thermodynamic properties of fluids confined in wedges or by edges, emphasizing on the question of the region to which these properties refer. In this context, the relations between the line-thermodynamic properties referred to different regions are derived as analytic functions of the dihedral angle α, for 0 < α < 2π, which enables a unified approach to both edges and wedges. As a simple application of these results, I analyze the properties of the confined gas in the low-density regime. Finally, using recent analytic results for the second cluster integral of the confined hard sphere fluid, the low density behavior of the line thermodynamic properties is analytically studied up to order two in the density for 0 < α < 2π and by adopting different reference regions. PMID:26133452

  13. First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr under high pressure

    SciTech Connect

    Mao, Pingli Yu, Bo; Liu, Zheng; Wang, Feng; Ju, Yang

    2015-03-21

    The structural, mechanical, electronic, and thermodynamic properties of Mg{sub 2}Sr with C14-type structure under pressures ranging from 0 to 40 GPa have been systematically studied within the framework of density functional theory in this work. The results at zero pressure were in good agreement with the available theoretical and experimental values. The pressure dependence of structure and elastic constants, elastic anisotropy, Cauchy pressure, melting points, and hardness was successfully calculated and discussed. In addition, the electronic density of states (DOSs) under various pressures were investigated. Debye temperature and the dependences of thermodynamic properties on temperature and pressure were also discussed in the present paper.

  14. Thermodynamic and related properties of parahydrogen from the triple point to 300 K at pressures to 1000 bar

    NASA Technical Reports Server (NTRS)

    Weber, L. A.

    1975-01-01

    Compressibility measurements and thermodynamic properties data for parahydrogen were extended to higher temperatures and pressures. Results of an experimental program are presented in the form of new pressure, volume and temperature data in the temperature range 23 to 300 K at pressures up to 800 bar. Also given are tables of thermodynamic properties on isobars to 1000 bar including density, internal energy, enthalpy, entropy, specific heats at constant volume and constant pressure, velocity of sound, and surface derivatives. The accuracy of the data is discussed and comparisons are made with previous data.

  15. Calculations and curve fits of thermodynamic and transport properties for equilibrium air to 30000 K

    NASA Technical Reports Server (NTRS)

    Gupta, Roop N.; Lee, Kam-Pui; Thompson, Richard A.; Yos, Jerrold M.

    1991-01-01

    A self-consistent set of equilibrium air values were computed for enthalpy, total specific heat at constant pressure, compressibility factor, viscosity, total thermal conductivity, and total Prandtl number from 500 to 30,000 K over a range of 10(exp -4) atm to 10(exp 2) atm. The mixture values are calculated from the transport and thermodynamic properties of the individual species provided in a recent study by the authors. The concentrations of the individual species, required in the mixture relations, are obtained from a free energy minimization calculation procedure. Present calculations are based on an 11-species air model. For pressures less than 10(exp -2) atm and temperatures of about 15,000 K and greater, the concentrations of N(++) and O(++) become important, and consequently, they are included in the calculations determining the various properties. The computed properties are curve fitted as a function of temperature at a constant value of pressure. These curve fits reproduce the computed values within 5 percent for the entire temperature range considered here at specific pressures and provide an efficient means for computing the flowfield properties of equilibrium air, provided the elemental composition remains constant at 0.24 for oxygen and 0.76 for nitrogen by mass.

  16. The Effects of Quantum Delocalization on the Structural and Thermodynamic Properties of Many-Body Systems

    NASA Astrophysics Data System (ADS)

    Deckman, Jason

    The following dissertation is an account of my research in the Mandelshtam group at UC Irvine beginning in the Fall of 2006 and ending in the Summer of 2011. My general area of study falls within the realm of equilibrium quantum statistical mechanics, a discipline which attempts to relate molecular-scale properties to time averaged, macroscopic observables. The major tools used herein are the Variational Gaussian Wavepacket (VGW) approximation for quantum calculations, and Monte-Carlo methods, particularly parallel tempering, for global optimization and the prediction of equilibrium thermodynamic properties. Much of my work used these two methods to model both small and bulk systems at equilibrium where quantum effects are significant. All the systems considered are characterized by inter-molecular van der Waals forces, which are weak but significant electrostatic attractions between atoms and molecules and posses a 1/r6 dependence. The research herein begins at the microscopic level, starting with Lennard-Jones (LJ) clusters, then later shifts to the macroscopic for a study involving bulk para-hydrogen. For the LJ clusters the structural transitions induced by a changing deBoer parameter, Λ, a measure of quantum delocalization of the constituent particles, are investigated over a range of cluster sizes, N. From the data a "phase" diagram as a function of Λ and N is constructed, which depicts the structural motifs favored at different size and quantum parameter. Comparisons of the "quantum induced" structural transitions depicted in the latter are also made with temperature induced transitions and those caused by varying the range of the Morse potential. Following this, the structural properties of binary para-Hydrogen/ ortho-Deuterium clusters are investigated using the VGW approximation and Monte-Carlo methods within the GMIN framework. The latter uses the "Basin-Hopping" algorithm, which simplifies the potential energy landscape, and coupled with the VGW

  17. First-principles study of structural, elastic and thermodynamic properties of AuIn2

    NASA Astrophysics Data System (ADS)

    Wu, Hai Ying; Chen, Ya Hong; Deng, Chen Rong; Yin, Peng Fei; Cao, Hong

    2015-12-01

    The structural, elastic and thermodynamic properties of AuIn2 in the CaF2 structure under pressure have been investigated using ab initio plane wave pseudopotential method within the generalized gradient approximation. The calculated structural parameters and equation of state are in excellent agreement with the available experimental and theoretical results. The elastic constants of AuIn2 at ambient condition are calculated, and the bulk modulus obtained from these calculated elastic constants agrees well with the experimental data. The pressure dependence of the elastic constants, bulk modulus, shear modulus and Young’s modulus has also been investigated. The Debye temperature presents a slight increase with pressure. AuIn2 exhibits ductibility and low hardness characteristics, the ductibility increases while the hardness decreases with the increasing of pressure. The pressure effect on the heat capacity and thermal expansion coefficient for AuIn2 is much larger.

  18. Ab initio calculation of the thermodynamic properties and phase diagram of gallium nitride

    NASA Astrophysics Data System (ADS)

    Zhou, Ying; Wang, Shaofeng; Wang, Rui; Jiang, Na

    2013-12-01

    The thermodynamic properties of gallium nitride (GaN) with wurtzite (WZ) and rocksalt (RS) phases have been investigated by carrying out the first principles-calculations, in which the density-functional theory (DFT) and density-functional perturbation theory (DFPT) have been employed. The quasiharmonic approximation (QHA) has been utilized to estimate the free energies. The phonon dispersion, thermal expansion coefficients, bulk modulus, and heat capacities are presented and provided good agreement with the previous calculation and experimental data. Furthermore, the pressure-temperature (P-T) diagram of WZ-RS phase transition of GaN is predicted and the values of transition pressure range from 32.2 GPa at 0 K to about 21 GPa at 2480 K.

  19. Some physical and thermodynamic properties of rocket exhaust clouds measured with infrared scanners

    NASA Technical Reports Server (NTRS)

    Gomberg, R. I.; Kantsios, A. G.; Rosensteel, F. J.

    1977-01-01

    Measurements using infrared scanners were made of the radiation from exhaust clouds from liquid- and solid-propellant rocket boosters. Field measurements from four launches were discussed. These measurements were intended to explore the physical and thermodynamic properties of these exhaust clouds during their formation and subsequent dispersion. Information was obtained concerning the initial cloud's buoyancy, the stabilized cloud's shape and trajectory, the cloud volume as a function of time, and it's initial and stabilized temperatures. Differences in radiation intensities at various wavelengths from ambient and stabilized exhaust clouds were investigated as a method of distinguishing between the two types of clouds. The infrared remote sensing method used can be used at night when visible range cameras are inadequate. Infrared scanning techniques developed in this project can be applied directly to natural clouds, clouds containing certain radionuclides, or clouds of industrial pollution.

  20. Electronic and thermodynamic properties of α-Pu2O3

    NASA Astrophysics Data System (ADS)

    Lu, Yong; Yang, Yu; Zheng, Fawei; Zhang, Ping

    2014-08-01

    Based on density functional theory+U calculations and the quasi-annealing simulation method, we obtain the ground electronic state for α-Pu2O3 and present its phonon dispersion curves as well as various thermodynamic properties, which have seldom been theoretically studied because of the huge unit cell. We find that the Pu-O chemical bonding is weaker in α-Pu2O3 than in fluorite PuO2, and subsequently a frequency gap appears between oxygen and plutonium vibration density of states. Based on the calculated Helmholtz free energies at different temperatures, we further study the reaction energies for Pu oxidation, PuO2 reduction, and transformation between PuO2 and α-Pu2O3. Our reaction energy results are in agreements with available experiment. And it is revealed that high temperature and insufficient oxygen environment are in favor of the formation of α-Pu2O3.

  1. Investigations on thermodynamic properties of the three sub-lattice spin frustrated chain

    NASA Astrophysics Data System (ADS)

    Wang, Jue; Zhou, Hong-Fei; Li, Qian-Chun; Dong, Hui-Ning

    2015-08-01

    The spin frustration related to the high-Tc superconductivity has received much attention. In this paper, based on the Jordan-Wigner transformation and Green’s function method, we study the magnetic and thermodynamic properties of the three sub-lattice spin frustrated chains. It is found that there are three branches for the spin-wave excitation spectra at zero temperature. Among them, two belong to nature excitation patterns with antiferromagnetic interaction and the third one is band gap excitation spectrum with ferromagnetic nature. The specific heat capacity of sub-lattice spin system presents complex characteristics with the change of temperature due to the intense competition between the ferromagnetic and antiferromagnetic interactions. It is also shown that the increase of the ferromagnetic action is helpful to the value of net spin.

  2. Thermodynamic and Ultrasonic Properties of Ascorbic Acid in Aqueous Protic Ionic Liquid Solutions

    PubMed Central

    Singh, Vickramjeet; Sharma, Gyanendra; Gardas, Ramesh L.

    2015-01-01

    In this work, we report the thermodynamic and ultrasonic properties of ascorbic acid (vitamin C) in water and in presence of newly synthesized ammonium based protic ionic liquid (diethylethanolammonium propionate) as a function of concentration and temperature. Apparent molar volume and apparent molar isentropic compression, which characterize the solvation state of ascorbic acid (AA) in presence of protic ionic liquid (PIL) has been determined from precise density and speed of sound measurements at temperatures (293.15 to 328.15) K with 5 K interval. The strength of molecular interactions prevailing in ternary solutions has been discussed on the basis of infinite dilution partial molar volume and partial molar isentropic compression, corresponding volume of transfer and interaction coefficients. Result has been discussed in terms of solute-solute and solute-solvent interactions occurring between ascorbic acid and PIL in ternary solutions (AA + water + PIL). PMID:26009887

  3. Effect of drying methods on the moisture sorption isotherms and thermodynamic properties of mint leaves.

    PubMed

    Dalgıç, Ali Coşkun; Pekmez, Hatice; Belibağlı, Kadir Bülent

    2012-08-01

    Mint leaves were dried by three different types of dryers, namely; tray, freeze and distributed (indirect)-type solar dryer. Sorption isotherms of fresh, solar, tray and freeze dried mint were determined at temperatures of 15 °C, 25 °C and 35 °C over a range of relative humidities (10-90%). The effect of drying method on the water sorption isotherms of dried mint samples was evaluated. Experimental data were used to determine the best models for predicting the moisture sorption content of mint. Among nine sorption models tested, Peleg, GAB, Lewicki and modified Mizrahi equations gave the best fit to experimental data. The sorption data were analyzed for determination of monolayer moisture content, density of sorbed water, number of adsorbed monolayers, percent bound water, and surface area of adsorbance. The experimental data were also used to determine some thermodynamic properties of mint. PMID:23904652

  4. Thermodynamic, transport, and flow properties of gaseous products resulting from combustion of methane-air-oxygen

    NASA Technical Reports Server (NTRS)

    Klich, G. F.

    1976-01-01

    Results of calculations to determine thermodynamic, transport, and flow properties of combustion product gases are presented. The product gases are those resulting from combustion of methane-air-oxygen and methane-oxygen mixtures. The oxygen content of products resulting from the combustion of methane-air-oxygen mixtures was similiar to that of air; however, the oxygen contained in products of methane-oxygen combustion ranged from 20 percent by volume to zero for stoichiometric combustion. Calculations were made for products of reactant mixtures with fuel percentages, by mass, of 7.5 to 20. Results are presented for specific mixtures for a range of pressures varying from 0.0001 to 1,000 atm and for temperatures ranging from 200 to 3,800 K.

  5. Thermodynamic properties of aqueous solutions of sodium ibuprofen at 293.15-318.15 K

    NASA Astrophysics Data System (ADS)

    Manin, N. G.; Perlovich, G. L.

    2015-04-01

    The enthalpies of solution and dilution of aqueous solutions of sodium ibuprofen (NaIBP) with concentrations of m < 1.4 mol/kg water are measured at 293.15, 298.15, 308.15, and 318.5 K using an isoperibolic calorimeter. The heat capacity of NaIBP in the temperature range of 273.15-528.15 K is measured using a DSC 204 F1 Phoenix differential scanning calorimeter (NETZSCH, Germany). The virial coefficients of the enthalpies of aqueous solutions of NaIBP are derived in terms of the Pitzer model, and the thermodynamic properties of both the solutions and the solution components are calculated over the range of compound solubility. The variation in these characteristics as a function of concentration and temperature is analyzed.

  6. 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).

  7. Thermodynamic properties of anisotropic spin ladder in a longitudinal magnetic field

    NASA Astrophysics Data System (ADS)

    Rezania, H.

    2015-08-01

    We address thermodynamic properties of quasi-one dimensional two leg antiferromagnetic ladder in the presence of magnetic field. A generalized bond operator formalism is used to transform the spin model to a hard core bosonic gas. We have implemented Green's function approach to obtain the temperature dependence of spin excitation spectrum in field induced spin polarized phase. The results show energy gap that vanishes at critical magnetic field for fixed values of temperatures. We have also found the temperature dependence of the specific heat and magnetization component in the magnetic field direction for various magnetic field strengths and anisotropies in the Heisenberg interactions on both leg and rung couplings. At low temperatures, the specific heat is found to be monotonically increasing with temperature for magnetic fields in the spin polarized phase region. Furthermore we studied the temperature dependence of the longitudinal magnetization for different magnetic field and anisotropy parameters.

  8. Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties

    NASA Astrophysics Data System (ADS)

    Imre, A. R.; Baranyai, A.; Deiters, U. K.; Kiss, P. T.; Kraska, T.; Quiñones Cisneros, S. E.

    2013-11-01

    The limit of overheating or expanding is an important property of liquids, which is relevant for the design and safety assessment of processes involving pressurized liquids. In this work, the thermodynamic stability limit—the so-called spinodal—of water is calculated by molecular dynamics computer simulation, using the molecular potential model of Baranyai and Kiss. The spinodal pressure is obtained from the maximal tangential pressure within a liquid-vapor interface layer. The results are compared to predictions of various equations of state. Based on these comparisons, a set of equations of state is identified which gives reliable results in the metastable (overheated or expanded) liquid region of water down to MPa.

  9. Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation

    SciTech Connect

    Feng, ShiQuan; Cheng, XinLu; Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 ; Zhao, JianLing; Zhang, Hong

    2013-07-28

    In this paper, phonon spectra of InSb at different electronic temperatures are presented. Based on the phonon dispersion relationship, we further perform a theoretical investigation of the thermodynamic properties of InSb under intense laser irradiation. The phonon entropy, phonon heat capacity, and phonon contribution to Helmholtz free energy and internal energy of InSb are calculated as functions of temperature at different electronic temperatures. The abrupt change in the phonon entropy- temperature curve from T{sub e} = 0.75 to 1.0 eV provides an indication of InSb undergoing a phase transition from solid to liquid. It can be considered as a collateral evidence of non-thermal melting for InSb under intense electronic excitation effect.

  10. Thermodynamic properties of the CaCO3 component in mixed alkali carbonate liquids: new measurements and importance to thermodynamic models of mantle melting

    NASA Astrophysics Data System (ADS)

    O'Leary, M.; Lange, R. A.; Ai, Y.

    2011-12-01

    Carbonate in the mantle is an important reservoir of carbon, which is released to the atmosphere as CO2 through volcanism, and thus contributes to the carbon cycle. Carbonate liquids are often the first melts to form during upwelling of carbonated mantle, and they are efficient agents of mantle metasomatism because of their high reactivity, high mobility, and high concentrations of incompatible trace elements. They are also important repositories for economically important Rb, rare earth elements, fluorite and phosphate. Therefore, it is of considerable interest to extend thermodynamic models of partial melting in the mantle at elevated pressures to carbonate-bearing lithologies. In order to achieve this, thermodynamic data on carbonate liquids are needed, including their heat capacity, enthalpy, density, and compressibility. In order to obtain information on the CaCO3 and MgCO3 liquid components, which are the most important carbonate components in the mantle, we have employed a strategy where the alkaline earth carbonates are mixed with the alkali carbonates in order to lower the liquidus temperatures of various sample liquids to values below the decomposition of carbonate liquids at one bar (~1300 K). This permits thermodynamic property measurements of the multi-component liquids to be made at one bar and to test whether they mix ideally with respect to composition, which allows the partial molar thermodynamic properties of the CaCO3 and MgCO3 liquid components to be derived. In a previous study (Liu et al., 2003), the volume and thermal expansion of mixed K2CO3-Na2CO3-Li2CO3-CaCO3 liquids were reported and shown to behave ideally with respect to composition. In this study, we show that the compressibility and heat capacity of K2CO3-Na2CO3-Li2CO3-CaCO3 liquids also mix ideally with respect to composition at one bar. Our compressibility results are based on sound speed measurements made with a frequency-sweep acoustic interferometer at one bar between 800 and

  11. Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniques.

    PubMed

    Fournier, René; Mohareb, Amir

    2016-01-14

    We devised a global optimization (GO) strategy for optimizing molecular properties with respect to both geometry and chemical composition. A relative index of thermodynamic stability (RITS) is introduced to allow meaningful energy comparisons between different chemical species. We use the RITS by itself, or in combination with another calculated property, to create an objective function F to be minimized. Including the RITS in the definition of F ensures that the solutions have some degree of thermodynamic stability. We illustrate how the GO strategy works with three test applications, with F calculated in the framework of Kohn-Sham Density Functional Theory (KS-DFT) with the Perdew-Burke-Ernzerhof exchange-correlation. First, we searched the composition and configuration space of CmHnNpOq (m = 0-4, n = 0-10, p = 0-2, q = 0-2, and 2 ≤ m + n + p + q ≤ 12) for stable molecules. The GO discovered familiar molecules like N2, CO2, acetic acid, acetonitrile, ethane, and many others, after a small number (5000) of KS-DFT energy evaluations. Second, we carried out a GO of the geometry of CumSnn (+) (m = 1, 2 and n = 9-12). A single GO run produced the same low-energy structures found in an earlier study where each CumSnn (+) species had been optimized separately. Finally, we searched bimetallic clusters AmBn (3 ≤ m + n ≤ 6, A,B= Li, Na, Al, Cu, Ag, In, Sn, Pb) for species and configurations having a low RITS and large highest occupied Molecular Orbital (MO) to lowest unoccupied MO energy gap (Eg). We found seven bimetallic clusters with Eg > 1.5 eV. PMID:26772561

  12. First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate

    NASA Astrophysics Data System (ADS)

    Zhang, Huai-Yong; Zeng, Zhao-Yi; Zhao, Ying-Qin; Lu, Qing; Cheng, Yan

    2016-08-01

    Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO3) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO3 and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO3 among four phases and the thermodynamic properties of BaTiO3 in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral→orthorhombic→tetragonal→cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient αV, heat capacity CV, Grüneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO3 are estimated from 0 K to 200 K.

  13. Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniques

    NASA Astrophysics Data System (ADS)

    Fournier, René; Mohareb, Amir

    2016-01-01

    We devised a global optimization (GO) strategy for optimizing molecular properties with respect to both geometry and chemical composition. A relative index of thermodynamic stability (RITS) is introduced to allow meaningful energy comparisons between different chemical species. We use the RITS by itself, or in combination with another calculated property, to create an objective function F to be minimized. Including the RITS in the definition of F ensures that the solutions have some degree of thermodynamic stability. We illustrate how the GO strategy works with three test applications, with F calculated in the framework of Kohn-Sham Density Functional Theory (KS-DFT) with the Perdew-Burke-Ernzerhof exchange-correlation. First, we searched the composition and configuration space of CmHnNpOq (m = 0-4, n = 0-10, p = 0-2, q = 0-2, and 2 ≤ m + n + p + q ≤ 12) for stable molecules. The GO discovered familiar molecules like N2, CO2, acetic acid, acetonitrile, ethane, and many others, after a small number (5000) of KS-DFT energy evaluations. Second, we carried out a GO of the geometry of Cu m Snn + (m = 1, 2 and n = 9-12). A single GO run produced the same low-energy structures found in an earlier study where each Cu m S nn + species had been optimized separately. Finally, we searched bimetallic clusters AmBn (3 ≤ m + n ≤ 6, A,B= Li, Na, Al, Cu, Ag, In, Sn, Pb) for species and configurations having a low RITS and large highest occupied Molecular Orbital (MO) to lowest unoccupied MO energy gap (Eg). We found seven bimetallic clusters with Eg > 1.5 eV.

  14. Polylogarithmic Representation of Radiative and Thermodynamic Properties of Thermal Radiation in a Given Spectral Range: I. Blackbody Radiation

    NASA Astrophysics Data System (ADS)

    Fisenko, Anatoliy I.; Lemberg, Vladimir

    2015-07-01

    The thermodynamics of blackbody radiation has been constructed for the entire range of the spectrum. However, in practical applications, thermodynamic functions must be calculated within a finite range of frequencies. The analytical expressions for the radiative and thermodynamic properties of blackbody radiation over an arbitrary spectral range of the electromagnetic spectrum are obtained. The Wien displacement law, Stefan-Boltzmann law, total energy density, number density of photons, Helmholtz free energy density, internal energy density, enthalpy density, entropy density, heat capacity at constant volume, and pressure are expressed in terms of the polylogarithm functions. These expressions are important when we build a theoretical model of radiative heat transfer, for example. The thermodynamic functions of blackbody radiation are calculated for various ranges of the spectrum at different temperatures. As an example of practical applications, thermodynamics of the cosmic microwave background radiation measured by the COBE FIRAS instrument is constructed. The expressions obtained for the radiative and thermodynamic functions of blackbody radiation can easily be presented in wavelength and wavenumber domains.

  15. Simultaneous calibration of end-member thermodynamic data and solution properties with correlated uncertainties

    NASA Astrophysics Data System (ADS)

    Antoshechkina, P. M.; Wolf, A. S.; Hamecher, E. A.; Asimow, P. D.; Ghiorso, M. S.

    2013-12-01

    Community databases such as EarthChem, LEPR, and AMCSD both increase demand for quantitative petrological tools, including thermodynamic models like the MELTS family of algorithms, and are invaluable in development of such tools. The need to extend existing solid solution models to include minor components such as Cr and Na has been evident for years but as the number of components increases it becomes impossible to completely separate derivation of end-member thermodynamic data from calibration of solution properties. In Hamecher et al. (2012; 2013) we developed a calibration scheme that directly interfaces with a MySQL database based on LEPR, with volume data from AMCSD and elsewhere. Here we combine that scheme with a Bayesian approach, where independent constraints on parameter values (e.g. existence of miscibility gaps) are combined with uncertainty propagation to give a more reliable best-fit along with associated model uncertainties. We illustrate the scheme with a new model of molar volume for (Ca,Fe,Mg,Mn,Na)3(Al,Cr,Fe3+,Fe2+,Mg,Mn,Si,Ti)2Si3O12 cubic garnets. For a garnet in this chemical system, the model molar volume is obtained by adding excess volume terms to a linear combination of nine independent end-member volumes. The model calibration is broken into three main stages: (1) estimation of individual end-member thermodynamic properties; (2) calibration of standard state volumes for all available independent and dependent end members; (3) fitting of binary and mixed composition data. For each calibration step, the goodness-of-fit includes weighted residuals as well as χ2-like penalty terms representing the (not necessarily Gaussian) prior constraints on parameter values. Using the Bayesian approach, uncertainties are correctly propagated forward to subsequent steps, allowing determination of final parameter values and correlated uncertainties that account for the entire calibration process. For the aluminosilicate garnets, optimal values of the bulk

  16. Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.

    PubMed

    Terrón-Mejía, Ketzasmin A; López-Rendón, Roberto; Gama Goicochea, Armando

    2015-10-21

    The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls. We calculate structural and thermodynamic properties such as the density, temperature and pressure profiles, as well as the interfacial tension profiles for each case and find that a structural order-disorder phase transition occurs as the degree of surface roughness increases. However, the magnitude of the interfacial tension is insensitive to the structuring of the surfaces and depends solely on the magnitude of the solid-fluid interaction. These results are important for modern nanotechnology applications, such as in the enhanced recovery of oil, and in the design of porous materials with specifically tailored properties. PMID:26387742

  17. Thermodynamic and electromagnetic properties of hard-core charged bosons on a lattice

    SciTech Connect

    Micnas, R.; Robaszkiewicz, S.; Kostyrko, T.

    1995-09-01

    We study thermodynamic and electromagnetic properties of the local electron pair system being equivalent to that of hard-core charged bosons on a lattice. The theory of the response kernel is given and static electromagnetic properties of the model are analyzed in the superfluid phase in the random-phase approximation. The effects of quantum fluctuations on the superfluid density are analyzed in detail for cubic lattices. A generic feature of the London penetration depths ratio [{lambda}(0)/{lambda}({ital T})]{sup 2} in the considered system is the {ital T}{sup 4} behavior in the {ital T}{r_arrow}0 limit and the 3D {ital XY} critical point behavior near {ital T}{sub {ital c}} (for the screened long-range intersite interaction). In the low-density limit, a consistent description of superfluid characteristics is obtained with the use of the exact scattering length. The effects of long-range Coulomb interaction on the excitation spectrum and finite temperature properties of the superconducting phase are also discussed. Finally, we briefly comment on the relevance of our results to the recent experimental data concerning the London penetration depth and the universal critical behavior in high-{ital T}{sub {ital c}} superconductors.

  18. Estimation method of point spread function based on Kalman filter for accurately evaluating real optical properties of photonic crystal fibers.

    PubMed

    Shen, Yan; Lou, Shuqin; Wang, Xin

    2014-03-20

    The evaluation accuracy of real optical properties of photonic crystal fibers (PCFs) is determined by the accurate extraction of air hole edges from microscope images of cross sections of practical PCFs. A novel estimation method of point spread function (PSF) based on Kalman filter is presented to rebuild the micrograph image of the PCF cross-section and thus evaluate real optical properties for practical PCFs. Through tests on both artificially degraded images and microscope images of cross sections of practical PCFs, we prove that the proposed method can achieve more accurate PSF estimation and lower PSF variance than the traditional Bayesian estimation method, and thus also reduce the defocus effect. With this method, we rebuild the microscope images of two kinds of commercial PCFs produced by Crystal Fiber and analyze the real optical properties of these PCFs. Numerical results are in accord with the product parameters. PMID:24663461

  19. Electrodynamic balance measurements of thermodynamic, kinetic, and optical aerosol properties inaccessible to bulk methods

    NASA Astrophysics Data System (ADS)

    Steimer, S. S.; Krieger, U. K.; Te, Y.-F.; Lienhard, D. M.; Huisman, A. J.; Luo, B. P.; Ammann, M.; Peter, T.

    2015-06-01

    Measurements of a single, levitated particle in an electrodynamic balance are an established tool for deriving thermodynamic and material data such as density, refractive index and activities of components of an aqueous solution under supersaturated conditions, where bulk measurements are not possible. The retrieval relies on combining mass-to-charge data and size data from light scattering. Here, we use a combination of low- and high-resolution Mie resonance spectroscopy to obtain radius data, enabling an accurate size determination not only when the particle is in equilibrium, but also when it is out of equilibrium due to kinetic limitation of mass transport. With the data measured under non-equilibrium conditions, it is possible to retrieve the water diffusivity. A challenge is that the radius retrieval by comparing measured light scattering with Mie theory requires the knowledge of refractive index as a function of concentration. Here, we show an iterative retrieval of refractive index and size for compounds for which data cannot be obtained in the bulk either due to lack of sufficient amounts of sample or limited solubility. We demonstrate the measurement strategy and the retrieval of water activity, density, refractive index and water diffusivity for aqueous shikimic acid. Water diffusivity in concentrated shikimic acid decreases by 6 orders of magnitude at 250 K compared to that at room temperature.

  20. Electrodynamic balance measurements of thermodynamic, kinetic, and optical aerosol properties inaccessible to bulk methods

    NASA Astrophysics Data System (ADS)

    Steimer, S. S.; Krieger, U. K.; Te, Y.-F.; Lienhard, D. M.; Huisman, A. J.; Ammann, M.; Peter, T.

    2015-01-01

    Measurements of a single, levitated particle in an electrodynamic balance are an established tool for deriving thermodynamic and material data such as density, refractive index and activities of components of an aqueous solution under supersaturated conditions, where bulk measurements are not possible. The retrieval relies on combining mass-to-charge data and size data from light scattering. Here, we use a combination of low- and high-resolution Mie resonance spectroscopy to obtain radius data, enabling an accurate size determination not only when the particle is in equilibrium, but also when it is out of equilibrium due to kinetic limitation of mass transport. With the data measured under non-equilibrium conditions, it is possible to retrieve the water diffusivity. A challenge is that the radius retrieval by comparing measured light scattering with Mie theory requires the knowledge of refractive index as a function of concentration. Here, we show an iterative retrieval of refractive index and size for compounds for which data cannot be obtained in the bulk either due to lack of sufficient amounts of sample or limited solubility. We demonstrate the measurement strategy and the retrieval of water activity, density, refractive index and water diffusivity for aqueous shikimic acid. Water diffusivity in concentrated shikimic acid decreases by 6 orders of magnitude at 250 K compared to that at room temperature.

  1. Thermodynamic and Kinetic Properties of Metal Hydrides from First-Principles Calculations

    NASA Astrophysics Data System (ADS)

    Michel, Kyle Jay

    In an effort to minimize the worldwide dependence on fossil fuels, much research has focused on the development of hydrogen fuel cell vehicles. Among the many challenges currently facing the transition to such an alternative energy economy is the storage of hydrogen in an economical and practical way. One class of materials that has presented itself as a possible candidate is solid metal hydrides. These materials chemically bind hydrogen and on heating, release the gas which can then be used to generate power as needed for the vehicle. In order to meet guidelines that have been set for such a storage system, hydrogen must be released rapidly in a narrow temperature range of -40 to 80°C with all reactions being reversible. This sets both thermodynamic and kinetic requirements for the design of candidate metal hydrides. First-principles calculations are well-suited for the task of exploring reactions involving metal hydrides. Here, density-functional theory is used to calculate properties of these materials at the quantum mechanical level of accuracy. In particular, three systems have been investigated: 1. Li-Mg-N-H. Reactions between all known compounds in this system are systematically investigated in order to predict thermodynamically allowed reactions that release hydrogen. The properties of these reactions are compared to the requirements set for hydrogen storage systems. Additionally, ground-state structures are predicted for Li2Mg(NH)2 and Li 4Mg(NH)3. 2. Na-Al-H. The kinetics of mass transport during the (de)hydrogenation of the well-known metal hydride NaAlH4 are investigated. A model is developed to study the flux of native defects through phases involved in these reactions. Since it is also known that titanium is an effective catalyst for both dehydrogenation and rehydrogenation, the effect of Ti substitution in bulk lattices on the kinetics of mass transport is investigated. Results are compared to experiments in order to determine if mass transport

  2. The Thermodynamic Properties of the f-Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides

    SciTech Connect

    Konings, Rudy J. M. Beneš, Ondrej; Kovács, Attila; Manara, Dario; Sedmidubský, David; Gorokhov, Lev; Iorish, Vladimir S.; Yungman, Vladimir; Shenyavskaya, E.; Osina, E.

    2014-03-15

    A comprehensive review of the thermodynamic properties of the oxide compounds of the lanthanide and actinide elements is presented. The available literature data for the solid, liquid, and gaseous state have been analysed and recommended values are presented. In case experimental data are missing, estimates have been made based on the trends in the two series, which are extensively discussed.

  3. Thermodynamic properties of highly frustrated quantum spin ladders: Influence of many-particle bound states

    NASA Astrophysics Data System (ADS)

    Honecker, A.; Wessel, S.; Kerkdyk, R.; Pruschke, T.; Mila, F.; Normand, B.

    2016-02-01

    Quantum antiferromagnets have proven to be some of the cleanest realizations available for theoretical, numerical, and experimental studies of quantum fluctuation effects. At finite temperatures, however, the additional effects of thermal fluctuations in the restricted phase space of a low-dimensional system have received much less attention, particularly the situation in frustrated quantum magnets, where the excitations may be complex collective (bound or even fractionalized) modes. We investigate this problem by studying the thermodynamic properties of the frustrated two-leg S =1/2 spin ladder, with particular emphasis on the fully frustrated case. We present numerical results for the magnetic specific heat and susceptibility, obtained from exact diagonalization and quantum Monte Carlo studies, which we show can be rendered free of the sign problem even in a strongly frustrated system and which allow us to reach unprecedented sizes of L =200 ladder rungs. We find that frustration effects cause an unconventional evolution of the thermodynamic response across the full parameter regime of the model. However, close to the first-order transition they cause a highly anomalous reduction in temperature scales with no concomitant changes in the gap; the specific heat shows a very narrow peak at very low energies and the susceptibility rises abruptly at extremely low temperatures. Unusually, the two quantities have different gaps over an extended region of the parameter space. We demonstrate that these results reflect the presence of large numbers of multiparticle bound-state excitations, whose energies fall below the one-triplon gap in the transition region.

  4. Thermodynamic properties of autunite, uranyl hydrogen phosphate, and uranyl orthophosphate from solubility and calorimetric measurements

    SciTech Connect

    Gorman-Lewis, Drew; Shareva, Tatiana; kubatko, Karrie-Ann; burns, Peter; Wellman, Dawn M.; McNamara, Bruce K.; szymanowski, jennifer; Navrotsky, Alexandra; Fein, Jeremy B.

    2009-10-01

    In this study, we use solubility and oxide melt solution calorimetry measurements to determine the thermodynamic properties of the uranyl phosphate phases autunite (abbreviated: CaUP), uranyl hydrogen phosphate (HUP), and uranyl orthophosphate (UP). Solubility measurements from both supersaturated and undersaturated conditions, as well as under different pH conditions, rigorously demonstrate attainment of equilibrium and yield well-constrained solubility product values of -48.36 (-0.03 /+ 0.03), -13.17 (-0.11 / +0.07), and -49.36 (-0.04 / +0.02) for CaUP, HUP, and UP, respectively. We use the solubility data to calculate standard state Gibbs free energies of formation for all phases (-7630.61 ± 9.69, -3072.27 ± 4.76, and -6138.95 ± 12.24 kJ mol-1 for CaUP, HUP, and UP, respectively), and calorimetry data to calculate standard state enthalpies of formation of -3223.22 ± 4.00 and -7001.01 ± 15.10 kJ mol-1 for HUP and UP, respectively. Combining these results allows us also to calculate the standard state entropies of formation of -506.54 ± 10.48 and -2893.12 ± 19.44 kJ mol-1 K-1 for HUP and UP phases, respectively. The results from this study are part of a combined effort to develop reliable and internally consistent thermodynamic data for environmentally relevant uranyl minerals. Data such as these are required in order to optimize and quantitatively assess the effect of phosphate amendment remediation technologies for uranium contaminated systems.

  5. Elastic, Electronic and Thermodynamic Properties of Rh3X(X = Zr, Nb and Ta) Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Ould Kada, M.; Seddik, T.; Sayede, A.; Khenata, R.; Bouhemadou, A.; Deligoz, E.; Alahmed, Z. A.; Bin Omran, S.; Rached, D.

    2014-11-01

    Structural, electronic, elastic and thermodynamic properties of Rh3X(X = Zr, Nb, Ta) intermetallic compounds are investigated in the framework of density functional theory (DFT). The exchange-correlation (XC) potential is treated with the generalized gradient approximation (GGA) and local density approximation (LDA). The computed ground state properties agree well with the available theoretical and experimental values. The elastic constants are obtained by calculating the total energy versus volume conserving strains using Mehl model. The electronic and bonding properties are discussed from the calculations of band structures (BSs), densities of states and electron charge densities. The volume and bulk modulus at high pressure and temperature are investigated. Additionally, thermodynamic properties such as the heat capacity, thermal expansion and Debye temperature at high pressures and temperatures are also analyzed.

  6. Tables and charts of equilibrium thermodynamic properties of ammonia for temperatures from 500 to 50,000 K.

    NASA Technical Reports Server (NTRS)

    Simmonds, A. L.; Miller, C. G., III; Nealy, J. E.

    1976-01-01

    Equilibrium thermodynamic properties for pure ammonia were generated for a range of temperature from 500 to 50,000 K and pressure from 0.01 to 40 MN/sq m and are presented in tabulated and graphical form. Properties include pressure, temperature, density, enthalpy, speed of sound, entropy, molecular-weight ratio, specific heat at constant pressure, specific heat at constant volume, isentropic exponent, and species mole fractions. These properties were calculated by the method which is based on minimization of the Gibbs free energy. The data presented herein are for an 18-species ammonia model. Heats of formation and spectroscopic constants used as input data are presented. Comparison of several thermodynamic properties calculated with the present program and a second computer code is performed for a range of pressure and for temperatures up to 30,000 K.

  7. Transport and thermodynamic properties of hydrous melts in the system An-Di.

    NASA Astrophysics Data System (ADS)

    Giordano, D.; Potuzak, M.; Romano, C.; Russell, J. K.; Nowak, M.; Dingwell, D. B.

    2006-12-01

    The thermodynamic and transport properties hydrous silicate melts are of fundamental importance for characterization of the dynamics and energetics associated with silicate melts in the Earth. The literature concerning the transport and calorimetric properties of hydrous silicate melts remains scarce. With few exceptions little has been effectively done in order to provide chemical models that bridge the gap between the description of both complex and simple systems. The An-Di system is of general interest to geochemists as well as petrologists because it serves as a simple analogue for basaltic compositions. It was chosen here due to the combination of its simple chemical description and the presence of an extensive database of published experimental data on both its transport and thermodynamic properties. We have measured the viscosity (η)), the glass transition temperatures (Tg) and the heat capacity (Cp) of silicate melts in the An-Di system containing up to 3 wt.% of dissolved H2O. Viscosity data were obtained by using the dilatometric method of micropenetration, whereas a differential scanning calorimeter (DSC) was employed to determine the glass transition temperatures and the heat capacities. In order to characterize the well-known cooling/heating rate dependence of the glass transition temperatures the calorimetric measurements were performed at heating/cooling rate of 5, 10, 15 and 20 K/min. These results together with those of previous experimental studies have been used to provide a compositional model capable of calculating the Newtonian viscosity of melts as well as the Tg and Cp values for the An- Di+H2O system. The non-Arrhenian T-dependence of viscosity is accounted for by the Vogel-Fulcher- Tammann (VFT) and the Adam Gibbs (AG) equations. Our optimizations assume a common, high-T limit (A) for silicate melt viscosity, consistent with values provided by both theoretical and experimental studies. In particular, we also show that glass transition

  8. First principle study of elastic and thermodynamic properties of FeB4 under high pressure

    NASA Astrophysics Data System (ADS)

    Zhang, Xinyu; Qin, Jiaqian; Ning, Jinliang; Sun, Xiaowei; Li, Xinting; Ma, Mingzhen; Liu, Riping

    2013-11-01

    The elastic properties, elastic anisotropy, and thermodynamic properties of the lately synthesized orthorhombic FeB4 at high pressures are investigated using first-principles density functional calculations. The calculated equilibrium parameters are in good agreement with the available experimental and theoretical data. The obtained normalized volume dependence of high pressure is consistent with the previous experimental data investigated using high-pressure synchrotron x-ray diffraction. The complete elastic tensors and crystal anisotropies of the FeB4 are also determined in the pressure range of 0-100 GPa. By the elastic stability criteria and vibrational frequencies, it is predicted that the orthorhombic FeB4 is stable up to 100 GPa. In addition, the calculated B/G ratio reveals that FeB4 possesses brittle nature in the range of pressure from 0 to 100 GPa. The calculated elastic anisotropic factors suggest that FeB4 is elastically anisotropic. By using quasi-harmonic Debye model, the compressibility, bulk modulus, the coefficient of thermal expansion, the heat capacity, and the Grüneisen parameter of FeB4 are successfully obtained in the present work.

  9. A Study of the Thermodynamical Properties of Streamers and Pseudo-Streamers

    NASA Astrophysics Data System (ADS)

    Nuevo, F. A.; Huang, Z.; Vásquez, A. M.; Frazin, R. A.

    2012-12-01

    The declining phase of solar cycle (SC)-23 and the rising phase of SC-24 were characterized by the ubiquitous presence of both bipolar and unipolar streamers, also known as streamers and pseudo-streamers, respectively. Even if both structures seem associated with the generation of slow wind flow, their magnetic topologies (expansion factors), a key ingredient in wind models, are very different. It interesting then to investigate if and how other properties of both types of streamers differ. In this work we study the thermodynamical structure of both kinds of streamers combining Differential Emission Measure Tomography (DEMT) with potential field magnetic extrapolations, to determine the electron density and electron temperature along individual magnetic field lines. The approach, named the Michigan Loop Diagnostic Technique (MLDT), is here used to determine the properties of the closed regions in the core of both types of streamers, as well as along the open magnetic field lines surrounding them. We discuss our results in the context of other existing studies and models.

  10. Influence of volume magnetostriction on the thermodynamic properties of Ni-Mn-Ga shape memory alloys

    SciTech Connect

    Kosogor, Anna; L'vov, Victor A.; Cesari, Eduard

    2015-10-07

    In the present article, the thermodynamic properties of Ni-Mn-Ga ferromagnetic shape memory alloys exhibiting the martensitic transformations (MTs) above and below Curie temperature are compared. It is shown that when MT goes below Curie temperature, the elastic and thermal properties of alloy noticeably depend on magnetization value due to spontaneous volume magnetostriction. However, the separation of magnetic parts from the basic characteristics of MT is a difficult task, because the volume magnetostriction does not qualitatively change the transformational behaviour of alloy. This problem is solved for several Ni-Mn-Ga alloys by means of the quantitative theoretical analysis of experimental data obtained in the course of stress-strain tests. For each alloy, the entropy change and the transformation heat evolved in the course of MT are evaluated, first, from the results of stress-strain tests and, second, from differential scanning calorimetry data. For all alloys, a quantitative agreement between the values obtained in two different ways is observed. It is shown that the magnetic part of transformation heat exceeds the non-magnetic one for the Ni-Mn-Ga alloys undergoing MTs in ferromagnetic state, while the elevated values of transformation heat measured for the alloys undergoing MTs in paramagnetic state are caused by large MT strains.

  11. Thermodynamic and Transport Properties of Real Air Plasma in Wide Range of Temperature and Pressure

    NASA Astrophysics Data System (ADS)

    Wang, Chunlin; Wu, Yi; Chen, Zhexin; Yang, Fei; Feng, Ying; Rong, Mingzhe; Zhang, Hantian

    2016-07-01

    Air plasma has been widely applied in industrial manufacture. In this paper, both dry and humid air plasmas' thermodynamic and transport properties are calculated in temperature 300-100000 K and pressure 0.1-100 atm. To build a more precise model of real air plasma, over 70 species are considered for composition. Two different methods, the Gibbs free energy minimization method and the mass action law method, are used to determinate the composition of the air plasma in a different temperature range. For the transport coefficients, the simplified Chapman-Enskog method developed by Devoto has been applied using the most recent collision integrals. It is found that the presence of CO2 has almost no effect on the properties of air plasma. The influence of H2O can be ignored except in low pressure air plasma, in which the saturated vapor pressure is relatively high. The results will serve as credible inputs for computational simulation of air plasma. supported by the National Key Basic Research Program of China (973 Program)(No. 2015CB251002), National Natural Science Foundation of China (Nos. 51521065, 51577145), the Science and Technology Project Funds of the Grid State Corporation (SGTYHT/13-JS-177), the Fundamental Research Funds for the Central Universities, and State Grid Corporation Project (GY71-14-004)

  12. Structural and thermodynamic properties of Fe{sub 1.12}Te with multiple phase transitions

    SciTech Connect

    Cherian, Dona Elizabeth, Suja; Rößler, S.; Koz, C.; Schwarz, U.; Wirth, S.; Tsirlin, A. A.

    2014-03-28

    The parent compound of iron chalcogenide superconductors, Fe{sub 1+y}Te, with a range of excess Fe concentrations exhibits intriguing structural and magnetic properties. Here, the interplay of magnetic and structural properties of Fe{sub 1.12}Te single crystals have been probed by low-temperature synchrotron X-ray powder diffraction, magnetization, and specific heat measurements. Thermodynamic measurements reveal two distinct phase transitions, considered unique to samples possessing excess Fe content in the range of 0.11≤y≤0.13. On cooling, an antiferromagnetic transition, T{sub N}≈57 K is observed. A closer examination of powder diffraction data suggests that the transition at T{sub N} is not purely magnetic, but accompanied by the commencement of a structural phase transition from tetragonal to orthorhombic symmetry. This is followed by a second prominent first-order structural transition at T{sub S} with T{sub S}

  13. Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers

    NASA Astrophysics Data System (ADS)

    Lenz, Dominic A.; Mladek, Bianca M.; Likos, Christos N.; Blaak, Ronald

    2016-05-01

    We pursue the goal of finding real-world examples of macromolecular aggregates that form cluster crystals, which have been predicted on the basis of coarse-grained, ultrasoft pair potentials belonging to a particular mathematical class [B. M. Mladek et al., Phys. Rev. Lett. 46, 045701 (2006)]. For this purpose, we examine in detail the phase behavior and structural properties of model amphiphilic dendrimers of the second generation by means of monomer-resolved computer simulations. On augmenting the density of these systems, a fluid comprised of clusters that contain several overlapping and penetrating macromolecules is spontaneously formed. Upon further compression of the system, a transition to multi-occupancy crystals takes place, the thermodynamic stability of which is demonstrated by means of free-energy calculations, and where the FCC is preferred over the BCC-phase. Contrary to predictions for coarse-grained theoretical models in which the particles interact exclusively by effective pair potentials, the internal degrees of freedom of these molecules cause the lattice constant to be density-dependent. Furthermore, the mechanical stability of monodisperse BCC and FCC cluster crystals is restricted to a bounded region in the plane of cluster occupation number versus density. The structural properties of the dendrimers in the dense crystals, including their overall sizes and the distribution of monomers are also thoroughly analyzed.

  14. Thermodynamic properties and phase transitions of α, γ and liquid uranium: QMD and classical MD modeling

    NASA Astrophysics Data System (ADS)

    Yanilkin, Alexey; Migdal, Kirill; Pokatashkin, Pavel; Sergeev, Oleg

    2015-06-01

    The application of molecular dynamics allows us to take into account the influence of thermal properties on thermodynamic properties and phase transitions. In this work different uranium phases are investigated at finite temperatures by means quantum and classical molecular dynamics. In order to verify simulations the lattice constants, elastic modulus, isotherms, Gruniesen coefficient and heat expansion are calculated for α, γ and liquid phases. The results are in good agreement with experimental data. The stability of high temperature γ phase is discussed. The diffusion coefficient is calculated for liquid phase at different densities and pressure. The boundaries of phase stability are estimated based on QMD results. Furthermore hugoniot calculated is in a good agreement with other calculations and experimental data up to 2TPa. In order to investigate phase transitions EAM interatomic potentials are derived by force-matching method. Different parameterizations are used for different part of phase diagram to improve the reproduction of QMD data. The coexistence and transition rates of two phases are investigated based on Z- and two phase methods.

  15. Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers.

    PubMed

    Lenz, Dominic A; Mladek, Bianca M; Likos, Christos N; Blaak, Ronald

    2016-05-28

    We pursue the goal of finding real-world examples of macromolecular aggregates that form cluster crystals, which have been predicted on the basis of coarse-grained, ultrasoft pair potentials belonging to a particular mathematical class [B. M. Mladek et al., Phys. Rev. Lett. 46, 045701 (2006)]. For this purpose, we examine in detail the phase behavior and structural properties of model amphiphilic dendrimers of the second generation by means of monomer-resolved computer simulations. On augmenting the density of these systems, a fluid comprised of clusters that contain several overlapping and penetrating macromolecules is spontaneously formed. Upon further compression of the system, a transition to multi-occupancy crystals takes place, the thermodynamic stability of which is demonstrated by means of free-energy calculations, and where the FCC is preferred over the BCC-phase. Contrary to predictions for coarse-grained theoretical models in which the particles interact exclusively by effective pair potentials, the internal degrees of freedom of these molecules cause the lattice constant to be density-dependent. Furthermore, the mechanical stability of monodisperse BCC and FCC cluster crystals is restricted to a bounded region in the plane of cluster occupation number versus density. The structural properties of the dendrimers in the dense crystals, including their overall sizes and the distribution of monomers are also thoroughly analyzed. PMID:27250325

  16. Electronic, magnetic, elastic and thermodynamic properties of Cu2MnGa

    NASA Astrophysics Data System (ADS)

    Ghosh, Sukriti; Gupta, Dinesh C.

    2016-08-01

    The full-potential linearized augmented plane wave method in the stable Fm-3m phase has been implemented to investigate the structural, elastic, magnetic and electronic properties of Cu2MnGa. The optimized equilibrium lattice parameter in stable phase is found to be 5.9495 Å. By the spin resolved density of states calculations, we have shown that the exchange splitting due to Mn atom is the main reason of ferromagnetic behavior of Cu2MnGa. The absence of energy gap in both the spin channels predicts that the material is metallic. The total and partial density of states, elastic constants, Shear, Bulk and Young's moduli, Zener isotropy factor, Cauchy pressure, Pugh's ductility, Kleinman parameter and Poisson's ratio are reported for the first time for the alloy. Cauchy's pressure and Pugh's index of ductility label Cu2MnGa as ductile. Cu2MnGa is found to be ferromagnetic and anisotropic in nature. The quasi-harmonic approximations have been employed to study the pressure and temperature dependent thermodynamic properties of Cu2MnGa.

  17. First-principles study on the electronic, elastic and thermodynamic properties of three novel germanium nitrides

    NASA Astrophysics Data System (ADS)

    Yuping, Cang; Xiaoling, Yao; Dong, Chen; Fan, Yang; Huiming, Yang

    2016-07-01

    The ultrasoft pseudo-potential plane wave method combined with the quasi-harmonic approach have been used to study the electronic, elastic and thermodynamic properties of the tetragonal, monoclinic and orthorhombic Ge3N4. The negative formation enthalpies, the satisfactory of Born's criteria and the linear variations of elastic constants with pressure indicate that the three polymorphs can retain their stabilities in the pressure range of 0–25 GPa. The three Ge3N4 are brittle solids at 0 GPa, while they behave in ductile manners in the pressure range of 5–25 GPa. t- and o-Ge3N4 are hard materials but anisotropic. m-Ge3N4 has the largest ductility among the three phases. The results reveal that m-Ge3N4 belongs to an indirect band gap semiconductor, while t- and o-Ge3N4 have direct band gaps. For the thermal properties, several interesting features can be observed above 300 K. o-Ge3N4 exhibits the largest heat capacity, while m-Ge3N4 shows the highest Debye temperature. The results predicted in this work can provide reference data for future experiments. Project supported by the National Natural Science Foundation of China (Nos. 61475132, 11475143, 61501392, 11304141) and the National Training Programs of Innovation and Entrepreneurship for Undergraduates (No. 201510477001).

  18. Structural, thermodynamic and optical properties of MgF{sub 2} studied from first-principles theory

    SciTech Connect

    Ramesh Babu, K.; Bheema Lingam, Ch.; Auluck, S.; Tewari, Surya P.; Vaitheeswaran, G.

    2011-02-15

    A detailed theoretical study of structural, electronic, elastic, thermodynamic and optical properties of rutile type MgF{sub 2} has been carried out by means of first-principles Density Functional Theory (DFT) calculations using plane wave pseudo-potentials within the local density approximation and generalized-gradient approximation for the exchange and correlation functionals. The calculated ground state properties and elastic constants agree quite well with experimental values. From the calculated elastic constants we conclude that MgF{sub 2} is relatively hard when compared to other alkaline-earth fluorides and ductile in nature. The thermodynamic properties such as heat capacity, entropy, free energy, phonon density of states and Debye temperatures are calculated at various temperatures from the lattice dynamical data obtained through the quasi-harmonic Debye model. From free energy and entropy it is found that the system is thermodynamically stable up to 1200 K. The imaginary part of the calculated dielectric function {epsilon}{sub 2}({omega}) could reproduce the six prominent peaks which are observed in experiment. From the calculated {epsilon}({omega}), other optical properties such as refractive index, reflectivity and electron energy-loss spectrum are obtained up to the photon energy range of 30 eV. -- Graphical abstract: The calculated imaginary part {epsilon}{sub 2}({omega}) of the complex dielectric function {epsilon}({omega}) of MgF{sub 2} as a function of photon energy is shown. The calculated {epsilon}{sub 2}({omega}) could reproduce the major peaks observed in experiment. All the peaks observed are corresponds to interband transitions from 'p' states of Fluorine in valence band to the 's' states of Mg in conduction band. Display Omitted Research highlights: > Structural and bonding properties. > Optical properties. > Single and polycrystalline elastic properties. > Thermodynamic properties.

  19. Thermal radiative and thermodynamic properties of solid and liquid uranium and plutonium carbides in the visible–near-infrared range

    NASA Astrophysics Data System (ADS)

    Fisenko, Anatoliy I.; Lemberg, Vladimir F.

    2016-09-01

    The knowledge of thermal radiative and thermodynamic properties of uranium and plutonium carbides under extreme conditions is essential for designing a new metallic fuel materials for next generation of a nuclear reactor. The present work is devoted to the study of the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides at their melting/freezing temperatures. The Stefan-Boltzmann law, total energy density, number density of photons, Helmholtz free energy density, internal energy density, enthalpy density, entropy density, heat capacity at constant volume, pressure, and normal total emissivity are calculated using experimental data for the frequency dependence of the normal spectral emissivity of liquid and solid uranium and plutonium carbides in the visible-near infrared range. It is shown that the thermal radiative and thermodynamic functions of uranium carbide have a slight difference during liquid-to-solid transition. Unlike UC, such a difference between these functions have not been established for plutonium carbide. The calculated values for the normal total emissivity of uranium and plutonium carbides at their melting temperatures is in good agreement with experimental data. The obtained results allow to calculate the thermal radiative and thermodynamic properties of liquid and solid uranium and plutonium carbides for any size of samples. Based on the model of Hagen-Rubens and the Wiedemann-Franz law, a new method to determine the thermal conductivity of metals and carbides at the melting points is proposed.

  20. Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

    NASA Astrophysics Data System (ADS)

    Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.

    2016-04-01

    Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.

  1. Main-Sequence Effective Temperatures from a Revised Mass-Luminosity Relation Based on Accurate Properties

    NASA Astrophysics Data System (ADS)

    Eker, Z.; Soydugan, F.; Soydugan, E.; Bilir, S.; Yaz Gökçe, E.; Steer, I.; Tüysüz, M.; Şenyüz, T.; Demircan, O.

    2015-04-01

    The mass-luminosity (M-L), mass-radius (M-R), and mass-effective temperature (M-{{T}eff}) diagrams for a subset of galactic nearby main-sequence stars with masses and radii accurate to ≤slant 3% and luminosities accurate to ≤slant 30% (268 stars) has led to a putative discovery. Four distinct mass domains have been identified, which we have tentatively associated with low, intermediate, high, and very high mass main-sequence stars, but which nevertheless are clearly separated by three distinct break points at 1.05, 2.4, and 7 {{M}⊙ } within the studied mass range of 0.38-32 {{M}⊙ }. Further, a revised mass-luminosity relation (MLR) is found based on linear fits for each of the mass domains identified. The revised, mass-domain based MLRs, which are classical (L\\propto {{M}α }), are shown to be preferable to a single linear, quadratic, or cubic equation representing an alternative MLR. Stellar radius evolution within the main sequence for stars with M\\gt 1 {{M}⊙ } is clearly evident on the M-R diagram, but it is not clear on the M-{{T}eff} diagram based on published temperatures. Effective temperatures can be calculated directly using the well known Stephan-Boltzmann law by employing the accurately known values of M and R with the newly defined MLRs. With the calculated temperatures, stellar temperature evolution within the main sequence for stars with M\\gt 1 {{M}⊙ } is clearly visible on the M-{{T}eff} diagram. Our study asserts that it is now possible to compute the effective temperature of a main-sequence star with an accuracy of ˜6%, as long as its observed radius error is adequately small (\\lt 1%) and its observed mass error is reasonably small (\\lt 6%).

  2. Test system accurately determines tensile properties of irradiated metals at cryogenic temperatures

    NASA Technical Reports Server (NTRS)

    Levine, P. J.; Skalka, R. J.; Vandergrift, E. F.

    1967-01-01

    Modified testing system determines tensile properties of irradiated brittle-type metals at cryogenic temperatures. The system includes a lightweight cryostat, split-screw grips, a universal joint, and a special temperature control system.

  3. Thermodynamic Properties of Air and Mixtures of Nitrogen, Argon, and Oxygen From 60 to 2000 K at Pressures to 2000 MPa

    NASA Astrophysics Data System (ADS)

    Lemmon, Eric W.; Jacobsen, Richard T.; Penoncello, Steven G.; Friend, Daniel G.

    2000-05-01

    generalized equation which is applied to all mixtures used in this work. The independent variables are the reduced density and reduced temperature. The model may be used to calculate the thermodynamic properties of mixtures at various compositions including dew and bubble-point properties and critical points. It incorporates the most accurate published equation of state for each pure fluid. The mixture model may be used to calculate the properties of mixtures generally within the experimental accuracies of the available measured properties. The estimated uncertainty of calculated properties is 0.1% in density, 0.2% in the speed of sound, and 1% in heat capacities. Calculated dew and bubble-point pressures are generally accurate to within 1%.

  4. Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

    NASA Astrophysics Data System (ADS)

    Wang, Jun-Fei; Fu, Xiao-Nan; Zhang, Xiao-Dong; Wang, Jun-Tao; Li, Xiao-Dong; Jiang, Zhen-Yi

    2016-08-01

    The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ,β,α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

  5. Estimation of the thermodynamic properties of functional groups and biomolecules using quantum chemical/statistical thermodynamic calculations

    NASA Astrophysics Data System (ADS)

    Chai, Weisin

    The scarcity and sustainability of energy sources have always been a concern while seeking for alternative fuels. Biofuels have drawn the attention of various researchers due to their abundancy and renewability. Understanding the physical and chemical properties of these molecules is essential to determining their potential as alternative fuels or fuel additives. In this work, the properties of these molecules are predicted through methods developed from quantum mechanics and statistical mechanics theories. The heats of formations are calculated with the Gaussian program and combined with the Benson group contribution method to predict the Benson parameters of unknown functional groups in a molecule. The methods developed are used to expand the Benson database and improve the practicability of the group contribution method. The heats of formations are also used to predict and correlate heat capacities across a range of temperatures and energy densities in this study.

  6. Ab initio calculations of structure and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures

    NASA Astrophysics Data System (ADS)

    Liu, X. K.; Tang, B.; Zhang, Y.

    2013-10-01

    The structural and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures are investigated by Ab initio calculations based on pseudo-potential plane-wave density functional theory method within using the generalized gradient approximation (GGA) and quasi-harmonic Debye model. Some ground state properties such as lattice constants, bulk modulus and elastic constants are good agreement with the available experimental results and other theoretical data. Through the quasiharmonic Debye model, in which the phononic effects are considered, the thermodynamic properties of tetragonal-TiH2 such as thermal expansion coefficient, Debye temperature, heat capacity and Grüneisen parameters dependence of temperature and pressure in the range of 0-1000 K and 0-10 GPa are also presented, respectively.

  7. Some aspects on thermodynamic properties, phase diagram and alloy formation in the ternary system BAs GaAs—Part I: Analysis of BAs thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Dumont, H.; Monteil, Y.

    2006-05-01

    Owing to the lack of available thermodynamic data based on experimental measurements of heat capacity, decomposition reaction or vapour pressure measurements, the problem of BAs stability is considered. We propose a new set of thermodynamic data for enthalpy of formation, entropy and Gibbs free energy of Bas compound. By using thermodynamic database, our approach is based on the semi-empirical trends and analogy in the variation of those quantities for several binary series in different III-V systems like arsenides, nitrides and phosphides. Thus, the values for BAs were derived by extrapolation from Al to boron-based compounds (BAs, BP and, BN). For pure BAs(s), we predict a low enthalpy of formation in the standard state of ΔfH0(BAs)≈-30 kJ/mol at 300 K and a Gibbs free energy of ΔfG0(BAs)≈-40±5 kJ/mol indicating a lower stability of this compound than GaAs. Those values are contradictory discussed with trends in the cohesive energy of several III-V systems. A cohesive energy of ˜900 kJ/mol (9.4 eV) is proposed in agreement with Philips's rule.

  8. Using Dielectric Properties to Design Nonempirical Hybrid Functionals for Accurate Electronic Structure

    NASA Astrophysics Data System (ADS)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    2015-03-01

    Building upon a recently proposed self-consistent hybrid (sc-hybrid) functional, where the optimal dielectric screening is included self-consistently, we propose an improved form by incorporating range-separation of the exchange part. We discuss the choice of the non-empirical parameters defining range separation, and we present results for condensed media including semiconductors, amorphous insulators, and molecular crystals. We find that the range-separated sc-hybrid functional further improves upon the electronic gaps obtained with full-range sc-hybrids, thus providing an accurate functional for high throughput band gap engineering. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and ARL Grant Number W911NF-12-2-0023.

  9. The accurate estimation of physicochemical properties of ternary mixtures containing ionic liquids via artificial neural networks.

    PubMed

    Cancilla, John C; Díaz-Rodríguez, Pablo; Matute, Gemma; Torrecilla, José S

    2015-02-14

    The estimation of the density and refractive index of ternary mixtures comprising the ionic liquid (IL) 1-butyl-3-methylimidazolium tetrafluoroborate, 2-propanol, and water at a fixed temperature of 298.15 K has been attempted through artificial neural networks. The obtained results indicate that the selection of this mathematical approach was a well-suited option. The mean prediction errors obtained, after simulating with a dataset never involved in the training process of the model, were 0.050% and 0.227% for refractive index and density estimation, respectively. These accurate results, which have been attained only using the composition of the dissolutions (mass fractions), imply that, most likely, ternary mixtures similar to the one analyzed, can be easily evaluated utilizing this algorithmic tool. In addition, different chemical processes involving ILs can be monitored precisely, and furthermore, the purity of the compounds in the studied mixtures can be indirectly assessed thanks to the high accuracy of the model. PMID:25583241

  10. Simple accurate approximations for the optical properties of metallic nanospheres and nanoshells.

    PubMed

    Schebarchov, Dmitri; Auguié, Baptiste; Le Ru, Eric C

    2013-03-28

    This work aims to provide simple and accurate closed-form approximations to predict the scattering and absorption spectra of metallic nanospheres and nanoshells supporting localised surface plasmon resonances. Particular attention is given to the validity and accuracy of these expressions in the range of nanoparticle sizes relevant to plasmonics, typically limited to around 100 nm in diameter. Using recent results on the rigorous radiative correction of electrostatic solutions, we propose a new set of long-wavelength polarizability approximations for both nanospheres and nanoshells. The improvement offered by these expressions is demonstrated with direct comparisons to other approximations previously obtained in the literature, and their absolute accuracy is tested against the exact Mie theory. PMID:23358525

  11. Structural, Elastic, Electronic Optical and Thermodynamic Properties of {ZnAl}2{S}4

    NASA Astrophysics Data System (ADS)

    Haddou, A.; Murtaza, G.; Khachai, H.; Khenata, R.; Bin Omran, S.; Ullah, Naeem; Varshney, Dinesh; Bouhemadou, A.

    2015-11-01

    The structural, elastic, electronic, optical, and thermodynamic properties of the {ZnAl}2{S}_{4 } compound are calculated in the frame work of the density functional theory where the calculated structural parameters are found to be in good agreement with the experimental data and other theoretical calculations. The calculations show that the material is elastically stable and isotropic. Furthermore, the calculated band gap is observed to be wide and direct and is comparable with earlier experimental data as well as with other theoretical calculations; hence, it is an optically active material for optoelectronic applications. In addition, the compound is found to have mixed ionic and covalent bonding nature. The optical nature of the compound is described in terms of the complex dielectric function, complex refractive index, reflectivity, and energy loss function. On the other hand, variation of the unit cell volume, bulk modulus, heat capacity, and Debye temperature are described as a function of temperature at different pressures for the {ZnAl}2{S}4 compound.

  12. Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

    2015-11-01

    Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

  13. Prediction of thermodynamic property of Pu-zircon and Pu-pyrochlore

    NASA Astrophysics Data System (ADS)

    Xu, Hulfang; Wang, Yifeng

    2000-07-01

    Due to its high durability, zircon is often present as a heavy mineral in natural environments and is the oldest mineral that has been dated on the earth. There are four zircon structure phases of M4+SiO4 occurring in nature: zircon (ZrSiO4), hafnon (HfSiO4), thorite (ThSiO4), and coffinite (USiO4). These phases may form solid solution. Recent interest in zircon minerals stems from the study of highly durable radioactive waste forms. Crystalline phases of M4+SiO4 with zircon structure have been proposed as a durable ceramic waste form for immobilizing actinides such as Pu, Np, and U. To predict the behavior of zircon-based waste forms in a geologic repository environment as well as to optimize the fabrication of those waste forms, the thermodynamic and kinetic properties for zircon mineral phases have to be determined. In this paper, we use a linear free energy relationship to predict the Gibbs free energies of formation of Pu-bearing phases (Xu et al., 1999). The calculated results show that the PuSiO4 phase with zircon structure is unstable with respect to oxides of PuO2 and quartz. However, the PuSiO4 phase will be stable with respect to oxides of PuO2 and silica glass at low temperature.

  14. Temperature dependence of thermodynamic and electrical properties of CuIrRhS4

    NASA Astrophysics Data System (ADS)

    Ito, Masakazu; Ebisu, Shuji; Nagata, Shoichi

    2016-05-01

    We have investigated the thermodynamic and electrical properties of spinel CuIrRhS4. The temperature (T) dependence of the electrical resistivity (ρ) shows metallic behaviour defined as ∂ ρ / ∂ T > 0, in the range of 5 ≤ T ≤ 300 K. The T dependence of thermal conductivity, κ(T), has a broad peak resulting from the Umklapp process at 35 K and increases gradually above 80 K with increasing T. κ(T) can be reproduced by the combination of the usual Debye model and the localized-vibrations hopping model. Thermoelectric power, S(T), changes from negative to positive at 32 K and gradually increases with increasing T. The positive value of S(T) is due to carrier diffusion, which shows a hole-like band dispersion at the Fermi level. On the other hand, the negative value originates from phonon drag and variable-range hopping. We also estimated the T dependence of the dimensionless figure of merit, ZT, from ρ(T) , κ(T), and S(T).

  15. High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Jain, S.; Shriya, S.; Khenata, R.

    2016-04-01

    Pressure- and temperature-dependent mechanical, elastic, and thermodynamical properties of rock salt to CsCl structures in semiconducting SrX (X = O, S, Se, and Te) chalcogenides are presented based on model interatomic interaction potential with emphasis on charge transfer interactions, covalency effect, and zero point energy effects apart from long-range Coulomb, short-range overlap repulsion extended and van der Waals interactions. The developed potential with non-central forces validates the Cauchy discrepancy among elastic constants. The volume collapse (V P/V 0) in terms of compressions in SrX at higher pressure indicates the mechanical stiffening of lattice. The expansion of SrX lattice is inferred from steep increase in V T/V 0 and is attributed to thermal softening of SrX lattice. We also present the results for the temperature-dependent behaviors of hardness, heat capacity, and thermal expansion coefficient. From the Pugh's ratio (ϕ = B T /G H), the Poisson's ratio (ν) and the Cauchy's pressure (C 12-C 44), we classify SrO as ductile but SrS, SrSe, and SrTe are brittle material. To our knowledge these are the first quantitative theoretical prediction of the pressure and temperature dependence of mechanical stiffening, thermally softening, and brittle nature of SrX (X = O, S, Se, and Te) and still await experimental confirmations.

  16. Wüstite: electric, thermodynamic and optical properties of FeO

    NASA Astrophysics Data System (ADS)

    Schrettle, F.; Kant, Ch.; Lunkenheimer, P.; Mayr, F.; Deisenhofer, J.; Loidl, A.

    2012-05-01

    We report on a systematic optical investigation of wüstite. In addition, the sample under consideration, Fe0.93O, has been characterized in detail by electrical transport, dielectric, magnetic and thermodynamic measurements. From infrared reflectivity experiments, phonon properties, Drude-like conductivity contributions and electronic transitions have been systematically investigated. The phonon modes reveal a clear splitting below the antiferromagnetic ordering temperature, similar to observations in other transition-metal monoxides and in spinel compounds which have been explained in terms of a spin-driven Jahn-Teller effect. The electronic transitions can best be described assuming a crystal-field parameter Dq = 750 cm-1 and a spin-orbit coupling constant λ = 95 cm-1. A well defined crystal field excitation at low temperatures reveals significant broadening on increasing temperature with an overall transfer of optical weight into dc conductivity contributions. This fact seems to indicate a melting of the on-site excitation into a Drude behavior of delocalized charge carriers. The optical band gap in wüstite is close to 1.0 eV at room temperature. With decreasing temperature and passing the magnetic phase transition we have detected a strong blue shift of the correlation-induced band edge, which amounts to more than 15% and has been rarely observed in antiferromagnets.

  17. Lattice model of linear telechelic polymer melts. II. Influence of chain stiffness on basic thermodynamic properties

    SciTech Connect

    Xu, Wen-Sheng; Freed, Karl F.

    2015-07-14

    The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in Paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear telechelic polymer melts. Our calculations imply that chain stiffness promotes self-assembly of linear telechelic polymer melts that assemble on cooling when either polymer volume fraction ϕ or temperature T is high, but opposes self-assembly when both ϕ and T are sufficiently low. This allows us to identify a boundary line in the ϕ-T plane that separates two regions of qualitatively different influence of chain stiffness on self-assembly. The enthalpy and entropy of self-assembly are usually treated as adjustable parameters in classical Flory-Huggins type theories for the equilibrium self-assembly of polymers, but they are demonstrated here to strongly depend on chain stiffness. Moreover, illustrative calculations for the dependence of the entropy density of linear telechelic polymer melts on chain stiffness demonstrate the importance of including semiflexibility within the LCT when exploring the nature of glass formation in models of linear telechelic polymer melts.

  18. Thermodynamic and structural properties of model systems at solid-fluid coexistence

    NASA Astrophysics Data System (ADS)

    Agrawal, Rupal; Kofke, David A.

    Properties of coexisting fluid and solid phases of the Lennard-Jones model potential are reported. The melting line, representing equilibrium between the solid and liquid phases, is computed by performing a thermodynamic integration along a path that follows the coexistence line itself, according to the Gibbs-Duhem integration method recently introduced by us. Monte Carlo simulations are conducted to compute the quantities needed by the method; two system sizes, with particles numbering approximately 100 and 500, respectively, are examined. The starting point for the integration is the soft sphere system obtained in the limit of high temperature. The procedure terminates at the solid-liquid-vapour triple point, and thus the entire melting line is determined. Our results for the melting pressure are about 10% higher than those reported previously in the literature, while the triple point temperature we compute is in accord with the established value. An analysis of the approach to the high-temperature limit is used to construct a functional form for the melting line; this is fitted to the data, reproducing all of them to within their estimated errors. Another integration is initiated from the triple point to compute part of the sublimation line. Several semi-empirical 'melting rules' are examined in the light of the new results.

  19. Pressure-induced variation of structural, elastic, vibrational, electronic, thermodynamic properties and hardness of Ruthenium Carbides

    NASA Astrophysics Data System (ADS)

    Gopalakrishna Pillai, Harikrishnan; Kulangara Madam, Ajith; Natarajan, Sathish; Chandra, Sharat; Mundachali Cheruvalath, Valsakumar

    2016-07-01

    Three of the five structures obtained from the evolutionary algorithm based structure search of Ruthenium Carbide systems in the stoichiometries RuC, Ru2C and Ru3C are relaxed at different pressures in the range 0-200 GPa and the pressure-induced variation of their structural, elastic, dynamical, electronic and thermodynamic properties as well as hardness is investigated in detail. No structural transition is present for these systems in this pressure range. RuC-Zinc blende is mechanically and dynamically unstable close to 100 GPa. RuC-Rhombohedral and Ru3C-Hexagonal retain mechanical and dynamical stability up to 200 GPa. For all three systems the electronic bands and density of states spread out with pressure and the band gap increases with pressure for the semiconducting RuC-Zinc blende. From the computed IR spectrum of RuC-Zinc blende at 50 GPa it is noted that the IR frequency increases with pressure. Using a semi-empirical model for hardness it is estimated that hardness of all three systems consistently increases with pressure. The hardness of RuC-Zinc blende increases towards the superhard regime up to the limiting pressure of its mechanical stability while that of RuC-Rhombohedral becomes 30 GPa at the pressure of 150 GPa.

  20. Ionic melts with waterlike anomalies: thermodynamic properties of liquid BeF2.

    PubMed

    Agarwal, Manish; Sharma, Ruchi; Chakravarty, Charusita

    2007-10-28

    Thermodynamic properties of liquid beryllium difluoride (BeF(2)) are studied using canonical ensemble molecular dynamics simulations of the transferable rigid ion model potential. The negative slope of the locus of points of maximum density in the temperature-pressure plane is mapped out. The excess entropy, computed within the pair correlation approximation, is found to show an anomalous increase with isothermal compression at low temperatures which will lead to diffusional as well as structural anomalies resembling those in water. The anomalous behavior of the entropy is largely connected with the behavior of the Be-F pair correlation function. The internal energy shows a T(35) temperature dependence. The pair correlation entropy shows a T(-25) temperature dependence only at high densities and temperatures. The correlation plots between internal energy and the pair correlation entropy for isothermal compression show the characteristic features expected of network-forming liquids with waterlike anomalies. The tagged particle potential energy distributions are shown to have a multimodal form at low temperatures and densities similar to those seen in other liquids with three-dimensional tetrahedral networks, such as water and silica. PMID:17979355

  1. Composition dependences of thermodynamical properties associated with Pb-free ternary, quaternary, and quinary solder systems

    NASA Astrophysics Data System (ADS)

    Dogan, A.; Arslan, H.

    2016-05-01

    In the present study, Chou's General Solution Model (GSM) has been used to predict the enthalpy and partial enthalpies of mixing of the liquid Ag-In-Sn ternary, Ag-In-Sn-Zn quaternary, and Ag-Au-In-Sn-Zn quinary systems. These are of technical importance to optimize lead-free solder alloys, in selected cross-sections: x In/ x Sn = 0.5/0.5 (ternary), Au-In0.1-Sn0.8-Zn0.1, Ag-In0.1-Sn0.8-Zn0.1 (quaternary), and t = x Au/ x In = 1, x In = x Sn = x Zn (quinary) at 1173, 773, and 773 K, respectively. Moreover, the activity of In content in the ternary alloy system Ag-In-Sn has been calculated and its result is compared with that determined from the experiment, while the activities of Ag contents associated with the alloys mentioned above have been calculated. The other traditional models such as of Colinet, Kohler, Muggianu, Toop, and Hillert are also included in calculations. Comparing those calculated from the proposed GSM with those determined from experimental measurements, it is seen that this model becomes considerably realistic in computerization for estimating thermodynamic properties in multicomponent systems.

  2. Thermodynamic Properties of α-Fe2O3 and Fe3O4 Nanoparticles

    DOE PAGESBeta

    Spencer, Elinor C.; Ross, Nancy L.; Olsen, Rebecca E.; Huang, Baiyu; Kolesnikov, Alexander I.; Woodfield, Brian F.

    2015-04-21

    Here we comprehansively assessed the thermodynamic properties of hydrated α-Fe2O3 (hematite) and Fe3O4 (magnetite) nanoparticles. In addition to 9 nm Fe3O4, three α-e2O3nanoparticles samples of different sizes (11, 14, and 25 nm) and bulk α-e2O3 have been evaluated by inelastic neutron scattering methods. The contribution of the two-level magnetic spin flip transition to the heat capacity of the α-e2O3 particles has been determined. The isochoric heat capacity of the water confined on the surface of these two types of iron oxide particles have been calculated from their INS spectra, and is affected by the chemical composition of the underlying particle.more » Furthermore, the heat capacity and dynamics of the particle hydration layers appear to be influenced by a complex array of factors including particle size, water coverage, and possibly the magnetic state of the particle itself.« less

  3. Structural and Thermodynamic Properties of Selective Ion Binding in a K+ Channel

    SciTech Connect

    Lockless,S.; Zhou, M.; MacKinnon, R.

    2007-01-01

    Thermodynamic measurements of ion binding to the Streptomyces lividans K+ channel were carried out using isothermal titration calorimetry, whereas atomic structures of ion-bound and ion-free conformations of the channel were characterized by x-ray crystallography. Here we use these assays to show that the ion radius dependence of selectivity stems from the channel's recognition of ion size (i.e., volume) rather than charge density. Ion size recognition is a function of the channel's ability to adopt a very specific conductive structure with larger ions (K+, Rb+, Cs+, and Ba2+) bound and not with smaller ions (Na+, Mg2+, and Ca2+). The formation of the conductive structure involves selectivity filter atoms that are in direct contact with bound ions as well as protein atoms surrounding the selectivity filter up to a distance of 15 Angstroms from the ions. We conclude that ion selectivity in a K+ channel is a property of size-matched ion binding sites created by the protein structure.

  4. Structural and Thermodynamic Properties of Selective Ion Binding in a K+ Channel

    PubMed Central

    Lockless, Steve W; Zhou, Ming; MacKinnon, Roderick

    2007-01-01

    Thermodynamic measurements of ion binding to the Streptomyces lividans K+ channel were carried out using isothermal titration calorimetry, whereas atomic structures of ion-bound and ion-free conformations of the channel were characterized by x-ray crystallography. Here we use these assays to show that the ion radius dependence of selectivity stems from the channel's recognition of ion size (i.e., volume) rather than charge density. Ion size recognition is a function of the channel's ability to adopt a very specific conductive structure with larger ions (K+, Rb+, Cs+, and Ba2+) bound and not with smaller ions (Na+, Mg2+, and Ca2+). The formation of the conductive structure involves selectivity filter atoms that are in direct contact with bound ions as well as protein atoms surrounding the selectivity filter up to a distance of 15 Å from the ions. We conclude that ion selectivity in a K+ channel is a property of size-matched ion binding sites created by the protein structure. PMID:17472437

  5. Thermodynamic Properties of the Kinesin Neck-Region Docking to the Catalytic Core

    PubMed Central

    Rice, S.; Cui, Y.; Sindelar, C.; Naber, N.; Matuska, M.; Vale, R.; Cooke, R.

    2003-01-01

    Kinesin motors move on microtubules by a mechanism that involves a large, ATP-triggered conformational change in which a mechanical element called the neck linker docks onto the catalytic core, making contacts with the core throughout its length. Here, we investigate the thermodynamic properties of this conformational change using electron paramagnetic resonance (EPR) spectroscopy. We placed spin probes at several locations on the human kinesin neck linker and recorded EPR spectra in the presence of microtubules and either 5′-adenylylimidodiphosphate (AMPPNP) or ADP at temperatures of 4–30°C. The free-energy change (ΔG) associated with AMPPNP-induced docking of the neck linker onto the catalytic core is favorable but small, about 3 kJ/mol. In contrast, the favorable enthalpy change (ΔH) and unfavorable entropy change (TΔS) are quite large, about 50 kJ/mol. A mutation in the neck linker, V331A/N332A, results in an unfavorable ΔG for AMPPNP-induced zipping of the neck linker onto the core and causes motility defects. These results suggest that the kinesin neck linker folds onto the core from a more unstructured state, thereby paying a large entropic cost and gaining a large amount of enthalpy. PMID:12609886

  6. High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Jain, S.; Shriya, S.; Khenata, R.

    2016-09-01

    Pressure- and temperature-dependent mechanical, elastic, and thermodynamical properties of rock salt to CsCl structures in semiconducting Sr X ( X = O, S, Se, and Te) chalcogenides are presented based on model interatomic interaction potential with emphasis on charge transfer interactions, covalency effect, and zero point energy effects apart from long-range Coulomb, short-range overlap repulsion extended and van der Waals interactions. The developed potential with non-central forces validates the Cauchy discrepancy among elastic constants. The volume collapse ( V P/ V 0) in terms of compressions in Sr X at higher pressure indicates the mechanical stiffening of lattice. The expansion of Sr X lattice is inferred from steep increase in V T/ V 0 and is attributed to thermal softening of Sr X lattice. We also present the results for the temperature-dependent behaviors of hardness, heat capacity, and thermal expansion coefficient. From the Pugh's ratio (ϕ = B T /G H), the Poisson's ratio ( ν) and the Cauchy's pressure ( C 12- C 44), we classify SrO as ductile but SrS, SrSe, and SrTe are brittle material. To our knowledge these are the first quantitative theoretical prediction of the pressure and temperature dependence of mechanical stiffening, thermally softening, and brittle nature of Sr X ( X = O, S, Se, and Te) and still await experimental confirmations.

  7. Tables of equation-of-state, thermodynamic properties, and shock Hugoniot for hot dense fluid deuterium

    SciTech Connect

    Zaghloul, Mofreh R.

    2015-11-15

    We present computational results and tables of the equation-of-state, thermodynamic properties, and shock Hugoniot for hot dense fluid deuterium. The present results are generated using a recently developed chemical model that takes into account different high density effects such as Coulomb interactions among charged particles, partial degeneracy, and intensive short range hard core repulsion. Internal partition functions are evaluated in a statistical-mechanically consistent way implementing recent developments in the literature. The shock Hugoniot curve derived from the present tables is overall in reasonable agreement with the Hugoniot derived from the Nova-laser shock wave experiments on liquid deuterium, showing that deuterium has a significantly higher compressibility than predicted by the SESAME tables or by Path Integral Monte Carlo calculations. Computational results are presented as surface plots for the dissociated fraction, degree of ionization, pressure, and specific internal energy for densities ranging from 0.0001 to 40 g/cm{sup 3} and temperatures from 2000 to ∼10{sup 6 }K. Tables for values of the above mentioned quantities in addition to the specific heat at constant pressure, c{sub p}, ratio of specific heats, c{sub p}/c{sub v}, sound speed and Hugoniot curve (for a specific initial state) are presented for practical use.

  8. Thermodynamics of Aβ16-21 dissociation from a fibril: Enthalpy, entropy, and volumetric properties.

    PubMed

    Rao Jampani, Srinivasa; Mahmoudinobar, Farbod; Su, Zhaoqian; Dias, Cristiano L

    2015-11-01

    Here, we provide insights into the thermodynamic properties of A β16-21 dissociation from an amyloid fibril using all-atom molecular dynamics simulations in explicit water. An umbrella sampling protocol is used to compute potentials of mean force (PMF) as a function of the distance ξ between centers-of-mass of the A β16-21 peptide and the preformed fibril at nine temperatures. Changes in the enthalpy and the entropic energy are determined from the temperature dependence of these PMF(s) and the average volume of the simulation box is computed as a function of ξ. We find that the PMF at 310 K is dominated by enthalpy while the entropic energy does not change significantly during dissociation. The volume of the system decreases during dissociation. Moreover, the magnitude of this volume change also decreases with increasing temperature. By defining dock and lock states using the solvent accessible surface area (SASA), we find that the behavior of the electrostatic energy is different in these two states. It increases (unfavorable) and decreases (favorable) during dissociation in lock and dock states, respectively, while the energy due to Lennard-Jones interactions increases continuously in these states. Our simulations also highlight the importance of hydrophobic interactions in accounting for the stability of A β16-21. PMID:26264694

  9. Physical Properties Models for Simulation of Processes to Treat INEEL Tank Farm Waste: Thermodynamic Equilibrium

    SciTech Connect

    Nichols, T.T.; Taylor, D.D.

    2002-07-18

    A status is presented of the development during FY2002 of a database for physical properties models for the simulation of the treatment of Sodium-Bearing Waste (SBW) at the Idaho National Engineering and Environmental Laboratory. An activity coefficient model is needed for concentrated, aqueous, multi-electrolyte solutions that can be used by process design practitioners. Reasonable first-order estimates of activity coefficients in the relevant media are needed rather than an incremental improvement in theoretical approaches which are not usable by practitioners. A comparison of the Electrolyte Non-Random Two-Liquid (ENRTL) and Pitzer ion-interaction models for the thermodynamic representation of SBW is presented. It is concluded that Pitzer's model is superior to ENRTL in modeling treatment processes for SBW. The applicability of the Pitzer treatment to high concentrations of pertinent species and to the determination of solubilities and chemical equilibria is addressed. Alternate values of Pitzer parameters for HCl, H2SO4, and HNO3 are proposed, applicable up to 16m, and 12m, respectively. Partial validation of the implementation of Pitzer's treatment within the commercial process simulator ASPEN Plus was performed.

  10. Magnon-induced nonanalyticities in thermodynamic and transport properties of quantum ferromagnets

    NASA Astrophysics Data System (ADS)

    Bharadwaj, Sripoorna; Belitz, Dietrich; Kirkpatrick, Theodore R.

    Soft modes and their effects on thermodynamic and transport properties are of great interest. An example of a nonanalyticity induced by Goldstone modes is the divergence of the longitudinal susceptibility, χL (k) ~ 1 /k 4 - d , in a classical isotropic Heisenberg ferromagnet in 2 < d < 4 dimensions everywhere in the ordered phase. Here we investigate the fate of this nonanalyticity in a quantum ferromagnet. Power counting at T = 0 suggests a weaker singularity, χL (k) ~k d - 2 , due to the additional frequency integration. We find that this term has a zero prefactor due to spin conservation. Consistent with this, a corresponding term in an antiferromagnet has a nonzero prefactor. A small but nonzero temperature restores the nonanalyticity in a ferromagnet, and the prefactor vanishes linearly with T. Similarly, magnetic impurities violate the spin conservation and lead to a nonanalytic term even at T = 0 . We explore all of these effects by means of nonlinear sigma models for both ferromagnets and antiferromagnets, and by an effective field theory for itinerant ferromagnets, and discuss the crossover from the classical result to the T = 0 limit in detail. Supported by the National Science Foundation under Grants No. DMR-140410 and DMR-140449.

  11. Investigation of thermodynamics properties of chalcopyrite compound CdGeAs2

    NASA Astrophysics Data System (ADS)

    Huang, Wei; Zhao, Beijun; Zhu, Shifu; He, Zhiyu; Chen, Baojun; Zhen, Zhen; Pu, Yunxiao; Liu, Weijia

    2016-06-01

    Chalcopyrite of CdGeAs2 single crystal was grown by a modified vertical Bridgman method with sufficient size and quality, and its optical, electrical and thermodynamic properties are characterized. The transmission is recorded in the 2.3-18 μm range, and the band-gap at room temperature is at 0.56 eV. Non-ideal transparency near 5.5 μm which limited its application severely exists in the front of the crystal. The crystal is p type at room temperature with hole concentrations varying from 1014 to 1016 cm-3. From the results of X-ray diffraction measurements carried out over the range 25-450 °C and thermal dilatometer tests, the thermal expansion coefficients are evaluated. And on this basis the Grüneisen parameters at different temperatures are evaluated and also exhibit anisotropic behavior (γa>γc). It is found that γa, γc, and γV have some difference between these two kinds of test methods. Using these Grüneisen parameters, lattice thermal conductivities have been deduced by two correction formulas. Meanwhile, specific heat capacity and thermal conductivity of [204] have been obtained as a function of temperature by experiment.

  12. Phase diagram of oxygen adsorbed on Ni(111) and thermodynamic properties from first-principles

    NASA Astrophysics Data System (ADS)

    Lazo, C.; Keil, F. J.

    2009-06-01

    The thermodynamic properties and the surface phase diagram of O/Ni(111) have been calculated from Metropolis and Wang-Landau Monte Carlo simulations based on lateral interactions derived from density-functional theory (DFT) calculations. The DFT energies were mapped onto an Ising-like Hamiltonian according to the cluster expansion technique formalism. Both fcc and hcp adsorption sites were included in the Hamiltonian. Different criteria were used to evaluate competing parameter sets: cross-validation score CV, Mallow’s Cp statistics, and adjusted R2 statistics. The parameter space was searched using genetic algorithms in order to find optimum parameter sets. The different parameter sets obtained from different criteria lead essentially to the same transition temperatures. Excellent agreement is found when comparing the shape and the stability regions of the theoretical and the experimental (from the literature) phase diagrams. We investigate the nature of the p(2×2) and (3×3)R30° phase transitions at Θ=1/4 and 1/3 ML, respectively. Differences arise when comparing the values of the calculated and the experimental transition temperatures owing to imprecision in present-day DFT calculations.

  13. Structural and thermodynamic properties of WB at high pressure and high temperature

    NASA Astrophysics Data System (ADS)

    Chen, Hai-Hua; Bi, Yan; Cheng, Yan; Ji, Guangfu; Peng, Fang; Hu, Yan-Fei

    2012-12-01

    The structure parameters and electronic structures of tungsten boride (WB) have been investigated by using the density functional theory (DFT). Our calculating results display the bulk modulus of WB are 352±2 GPa (K‧0=4.29) and 322±3 GPa (K‧0=4.21) by LDA and GGA methods, respectively. We have analyzed the probable reason of the discrepancy from the bulk modulus between theoretical and experimental results. The compression behavior of the unit cell axes is anisotropic, with the c-axis being more compressible than the a-axis. By analyzing the bond lengths information, it also demonstrated that WB has a lower compressibility at high pressure. From the partial densities of states (PDOS) of WB, we found that the Fermi lever is mostly contributed by the d states of W atom and p states of B atom and that the contributions from the s, p states of W atom and s states of B atom are small. Moreover, using the Gibbs 2 program, the thermodynamic properties of WB are obtained in a wide temperature range at high pressure for the first time in this work.

  14. Strictly two-dimensional self-avoiding walks: thermodynamic properties revisited.

    PubMed

    Schulmann, N; Xu, H; Meyer, H; Polińska, P; Baschnagel, J; Wittmer, J P

    2012-09-01

    The density crossover scaling of various thermodynamic properties of solutions and melts of self-avoiding and highly flexible polymer chains without chain intersections confined to strictly two dimensions is investigated by means of molecular dynamics and Monte Carlo simulations of a standard coarse-grained bead-spring model. In the semidilute regime we confirm over an order of magnitude of the monomer density ρ the expected power law scaling for the interaction energy between different chains e(int) ~ ρ(21/8), the total pressure P ~ ρ(3) and the dimensionless compressibility g(T) = lim(q→0)S(q) ~ 1/ρ(2). Various elastic contributions associated to the affine and non-affine response to an infinitesimal strain are analyzed as functions of density and sampling time. We show how the size ξ(ρ) of the semidilute blob may be determined experimentally from the total monomer structure factor S(q) characterizing the compressibility of the solution at a given wave vector q. We comment briefly on finite persistence length effects. PMID:23015277

  15. An internally consistent model for the thermodynamic properties of Fe-Mg-titanomagnetite-aluminate spinels

    NASA Astrophysics Data System (ADS)

    Sack, Richard O.; Ghiorso, Mark S.

    1991-02-01

    A model is developed for the thermodynamic properties of Fe2+-Mg2+-aluminate-titanate-ferrite spinels of space group Fd3m. The model incorporates an expression for the configurational entropy of mixing which accounts for long-range order over tetrahedral and octahedral sites. Short-range order or departures from cubic symmetry are not considered. The non-configurational Gibbs energy is formulated as a second degree Taylor expansion in six linearly independent composition and ordering variables. The model parameters are calibrated to reproduce miscibility gap constraints, order-disorder phenomena in MgAl2O4 and MgFe2O4, and Fe2+-Mg2+ partitioning data between olivine and: (1) aluminate spinels; (2) ferrite spinels; (3) titanate spinels; (4) mixed aluminate-ferrite spinels. This calibration is achieved without invoking non-configurational excess entropies of mixing. The model predicts that the ordering state of FeAl2O4 is more normal than that of MgAl2O4. It also successfully accounts for heat of solution measurements and activity-composition relations in the constituent binaries. Phase equilibrium constraints require that the structure of Fe3O4 is more inverse than random at all temperatures and that Mg2+ has a strong tetrahedral site preference with respect to that of Fe2+. The analysis suggests that in the titanates short range order on octahedral sites may be significant at temperatures as high as 1300° C. Constraints developed from calibrating the thermodynamic properties of Fe2+-Mg2+-aluminatetitanate-ferrite spinel solid solutions permit extension of the database of Berman (1988) to include estimates of the end-member properties of hercynite (FeAl2O4), ulvöspinel (Fe2TiO4), MgFe2O4 and cubic Mg2TiO4. In constructing these estimates, provision is made for low-temperature magnetic entropy contributions and the energetic consequences of disordering the aluminates and the ferrites. These estimates are consistent with all of the available low

  16. Thermodynamic properties of bromomethanes and bromomethyl radicals: An ab initio study

    SciTech Connect

    Paddison, S.J.; Tschuikow-Roux, E.

    1998-05-01

    Thermochemical data on volatile organic compounds containing bromine are needed for atmospheric modeling, in view of their ozone depletion potential upon photodissociation and the release of atomic bromine. Yet even for the bromomethane series, with the exception of CH{sub 3}Br, thermodynamic properties are not well established. Similarly, structural and thermochemical information on brominated methyl radicals is incomplete or not available. In this paper the authors have adopted a computational approach to obtain this needed information. Equilibrium geometries for the molecules CH{sub 4{minus}n}Br{sub n} (n = 0--4) and radicals CH{sub 3{minus}m}Br{sub m} (m = 0--3) were optimized at both HF/6-31G{sup *} and MP2/6-31G{sup *} levels of theory. Moments of inertia, harmonic vibrational frequencies, and thermodynamic functions were determined at the HF/6-31G{sup *} level. Electron correlation contributions were performed by single-point calculations at both second- and fourth-order Moeller-Plesset perturbation theory for derived MP2/6-31G{sup *} geometries. Enthalpies of formation were obtained from a consideration of applicable isodesmic reactions using the derived MP4/6-31G{sup **}//MP2/6-31G{sup *} total energies in conjunction with experimentally established enthalpies of formation for CH{sub 3}Br, CH{sub 4}, and CH{sub 3}. These data were then used in the determination of {Delta}H{degree}{sub f,T}, {Delta}G{degree}{sub f,T}, and K{sub f,T} for all species over the temperature range 0 to 1500 K. A comparison was made to the existing standard enthalpies of formation at 298 K, both experimentally measured and theoretically estimated, for CH{sub 2}Br{sub 2}, CHBr{sub 3}, CBr{sub 4}, CH{sub 2}Br{sm_bullet}, CHBr{sub 2}{sm_bullet}, and CBr{sub 3}{sm_bullet}.

  17. Insights into Mercury's Core Evolution from the Thermodynamic Properties of Fe-S-Si

    NASA Astrophysics Data System (ADS)

    Edgington, A.; Vocadlo, L.; Stixrude, L. P.; Wood, I. G.; Lord, O. T.

    2015-12-01

    The structure, composition and evolution of Mercury, the innermost planet, are puzzling, as its high uncompressed density implies a body highly enriched in metallic iron, whilst the existence of Mercury's magnetic field and observations of its longitude librations [1] suggest at least a partially molten core. This study uses a combination of experimental and ab-initio computer simulation techniques to determine the properties of Fe-S-Si (relative atomic percentages, 80:10:10) throughout the conditions of the interior of the planet Mercury, and evaluates the implications of this material for the structure and evolution of the planet's core. Previous studies have considered the addition of sulphur to the pure iron system, as this can significantly depress the melting curve of iron, and so may possibly allow Mercury's core to remain molten to the present day [2]. However, important constraints placed by the MESSENGER spacecraft on Mercury's surface abundance of iron [3] suggest that the planet formed in highly reduced conditions, in which significant amounts of silicon could have also dissolved into the core [4]. First-principles molecular dynamics simulations of the thermodynamic properties of liquid Fe-S-Si, alongside laser-heated diamond-anvil-cell experiments to determine the melting behaviour of the same composition, reveal the slopes of the adiabatic gradient and melting curve respectively, which together may allow insight into the evolution of our solar system's smallest planet. [1] Margot, J. L. et al. (2007) Science, 316: 710-714[2] Schubert, G. et al. (1988) in 'Mercury' 429-460[3] Nittler, L. R. et al. (2011) Science, 333, 1847-1850[4] Malavergne, V. et al. (2010) Icarus, 206:199-209

  18. Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution.

    PubMed

    Ge, Xiaochuan; Timrov, Iurii; Binnie, Simon; Biancardi, Alessandro; Calzolari, Arrigo; Baroni, Stefano

    2015-04-23

    The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluated by combining ab initio Car-Parrinello molecular dynamics and time-dependent density functional theory calculations. The inclusion of hybrid exchange-correlation functionals, necessary for the prediction of the correct transition frequencies, prevents one from using these techniques for the simulation of the optical properties of large realistic systems. Here we present an alternative approach for the prediction of the color of natural dyes in solution with a low computational cost. We applied this approach to representative anthocyanin dyes: the excellent agreement between the simulated and the experimental colors makes this method a straightforward and inexpensive tool for the high-throughput prediction of colors of molecules in liquid solvents. PMID:25830823

  19. Fixing a rigorous formalism for the accurate analytic derivation of halo properties

    NASA Astrophysics Data System (ADS)

    Juan, Enric; Salvador-Solé, Eduard; Domènech, Guillem; Manrique, Alberto

    2014-03-01

    We establish a one-to-one correspondence between virialized haloes and their seeds, namely peaks with a given density contrast at appropriate Gaussian-filtering radii, in the initial Gaussian random density field. This fixes a rigorous formalism for the analytic derivation of halo properties from the linear power spectrum of density perturbations in any hierarchical cosmology. The typical spherically averaged density profile and mass function of haloes so obtained match those found in numerical simulations.

  20. OBSERVING SIMULATED PROTOSTARS WITH OUTFLOWS: HOW ACCURATE ARE PROTOSTELLAR PROPERTIES INFERRED FROM SEDs?

    SciTech Connect

    Offner, Stella S. R.; Robitaille, Thomas P.; Hansen, Charles E.; Klein, Richard I.; McKee, Christopher F.

    2012-07-10

    The properties of unresolved protostars and their local environment are frequently inferred from spectral energy distributions (SEDs) using radiative transfer modeling. In this paper, we use synthetic observations of realistic star formation simulations to evaluate the accuracy of properties inferred from fitting model SEDs to observations. We use ORION, an adaptive mesh refinement (AMR) three-dimensional gravito-radiation-hydrodynamics code, to simulate low-mass star formation in a turbulent molecular cloud including the effects of protostellar outflows. To obtain the dust temperature distribution and SEDs of the forming protostars, we post-process the simulations using HYPERION, a state-of-the-art Monte Carlo radiative transfer code. We find that the ORION and HYPERION dust temperatures typically agree within a factor of two. We compare synthetic SEDs of embedded protostars for a range of evolutionary times, simulation resolutions, aperture sizes, and viewing angles. We demonstrate that complex, asymmetric gas morphology leads to a variety of classifications for individual objects as a function of viewing angle. We derive best-fit source parameters for each SED through comparison with a pre-computed grid of radiative transfer models. While the SED models correctly identify the evolutionary stage of the synthetic sources as embedded protostars, we show that the disk and stellar parameters can be very discrepant from the simulated values, which is expected since the disk and central source are obscured by the protostellar envelope. Parameters such as the stellar accretion rate, stellar mass, and disk mass show better agreement, but can still deviate significantly, and the agreement may in some cases be artificially good due to the limited range of parameters in the set of model SEDs. Lack of correlation between the model and simulation properties in many individual instances cautions against overinterpreting properties inferred from SEDs for unresolved protostellar

  1. Properties of Solar Thermal Fuels by Accurate Quantum Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Saritas, Kayahan; Ataca, Can; Grossman, Jeffrey C.

    2014-03-01

    Efficient utilization of the sun as a renewable and clean energy source is one of the major goals of this century due to increasing energy demand and environmental impact. Solar thermal fuels are materials that capture and store the sun's energy in the form of chemical bonds, which can then be released as heat on demand and charged again. Previous work on solar thermal fuels faced challenges related to the cyclability of the fuel over time, as well as the need for higher energy densities. Recently, it was shown that by templating photoswitches onto carbon nanostructures, both high energy density as well as high stability can be achieved. In this work, we explore alternative molecules to azobenzene in such a nano-templated system. We employ the highly accurate quantum Monte Carlo (QMC) method to predict the energy storage potential for each molecule. Our calculations show that in many cases the level of accuracy provided by density functional theory (DFT) is sufficient. However, in some cases, such as dihydroazulene, the drastic change in conjugation upon light absorption causes the DFT predictions to be inconsistent and incorrect. For this case, we compare our QMC results for the geometric structure, band gap and reaction enthalpy with different DFT functionals.

  2. Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation.

    PubMed

    Kottmann, Jakob S; Höfener, Sebastian; Bischoff, Florian A

    2015-12-21

    In the present work, we report an efficient implementation of configuration interaction singles (CIS) excitation energies and oscillator strengths using the multi-resolution analysis (MRA) framework to address the basis-set convergence of excited state computations. In MRA (ground-state) orbitals, excited states are constructed adaptively guaranteeing an overall precision. Thus not only valence but also, in particular, low-lying Rydberg states can be computed with consistent quality at the basis set limit a priori, or without special treatments, which is demonstrated using a small test set of organic molecules, basis sets, and states. We find that the new implementation of MRA-CIS excitation energy calculations is competitive with conventional LCAO calculations when the basis-set limit of medium-sized molecules is sought, which requires large, diffuse basis sets. This becomes particularly important if accurate calculations of molecular electronic absorption spectra with respect to basis-set incompleteness are required, in which both valence as well as Rydberg excitations can contribute to the molecule's UV/VIS fingerprint. PMID:25913482

  3. Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

    NASA Astrophysics Data System (ADS)

    Zhang, Xudong; Quan, Shanyu; Ying, Caihong; Li, Zhijie

    2011-11-01

    First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase.

  4. Thermodynamic properties of the one-dimensional extended quantum compass model in the presence of a transverse field

    NASA Astrophysics Data System (ADS)

    Jafari, R.

    2012-05-01

    The presence of a quantum critical point can significantly affect the thermodynamic properties of a material at finite temperatures. This is reflected, e.g., in the entropy landscape S(T, c) in the vicinity of a quantum critical point, yielding particularly strong variations for varying the tuning parameter c such as magnetic field. In this work we have studied the thermodynamic properties of the quantum compass model in the presence of a transverse field. The specific heat, entropy and cooling rate under an adiabatic demagnetization process have been calculated. During an adiabatic (de)magnetization process temperature drops in the vicinity of a field-induced zero-temperature quantum phase transitions. However close to field-induced quantum phase transitions we observe a large magnetocaloric effect.

  5. Link between K absorption edges and thermodynamic properties of warm dense plasmas established by an improved first-principles method

    NASA Astrophysics Data System (ADS)

    Zhang, Shen; Zhao, Shijun; Kang, Wei; Zhang, Ping; He, Xian-Tu

    2016-03-01

    A precise calculation that translates shifts of x-ray K absorption edges to variations of thermodynamic properties allows quantitative characterization of interior thermodynamic properties of warm dense plasmas by x-ray absorption techniques, which provides essential information for inertial confinement fusion and other astrophysical applications. We show that this interpretation can be achieved through an improved first-principles method. Our calculation shows that the shift of K edges exhibits selective sensitivity to thermal parameters and thus would be a suitable temperature index to warm dense plasmas. We also show with a simple model that the shift of K edges can be used to detect inhomogeneity inside warm dense plasmas when combined with other experimental tools.

  6. Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B{sub 4}C{sub 4}

    SciTech Connect

    Zheng, Baobing; Zhang, Meiguang; Luo, Hong-Gang

    2015-03-15

    The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B{sub 4}C{sub 4} (t-B{sub 4}C{sub 4}) are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B{sub 4}C{sub 4} under various pressures are systematically explored, the obtained results indicate that t-B{sub 4}C{sub 4} is a stiffer material. The elastic anisotropies of t-B{sub 4}C{sub 4} are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B{sub 4}C{sub 4}, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.

  7. Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations

    SciTech Connect

    Xiao, Haiyan Y.; Zhang, Yanwen; Weber, William J.

    2012-11-02

    A systematic study based on first-principles calculations along with a quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1xO2 solid solution all agree well with the available experimental data. The thermal expansion coefficient for ThO2 increases with CeO2 substitution, and complete substitution shows the highest expansion coefficient. On the other hand, the mixed CexTh1xO2 (0 < x < 1) solid solution generally exhibits lower heat capacity and thermal conductivity than the ThO2 and CeO2 end members. Our calculations indicate a strong effect of Ce concentration on the thermodynamic properties of the CexTh1xO2 solid solution.

  8. Thermodynamic and transport properties of frozen and reacting pH2-oH2 mixtures

    NASA Technical Reports Server (NTRS)

    Carter, H. G.; Bullock, R. E.

    1972-01-01

    Application of experimental state data and spectroscopic term values shows that the thermodynamic and transport properties of reacting pH2-oH2 mixtures are considerably different than those of chemically frozen pH2 at temperatures below 300 R. Calculated H-S data also show that radiation-induced pH2-oH2 equilibration at constant enthalpy produces a temperature drop of at least 28 R, corresponding to an ideal shaft work loss of 15% or more for a turbine operating downstream from the point of conversion. Aside from differences in thermodynamic and transport properties, frozen pH2-oH2 mixtures may differ from pure pH2 on a purely hydrodynamical basis.

  9. On the radiative and thermodynamic properties of the cosmic radiations using COBE FIRAS instrument data: I. Cosmic microwave background radiation

    NASA Astrophysics Data System (ADS)

    Fisenko, Anatoliy I.; Lemberg, Vladimir

    2014-07-01

    Using the explicit form of the functions to describe the monopole and dipole spectra of the Cosmic Microwave Background (CMB) radiation, the exact expressions for the temperature dependences of the radiative and thermodynamic functions, such as the total radiation power per unit area, total energy density, number density of photons, Helmholtz free energy density, entropy density, heat capacity at constant volume, and pressure in the finite range of frequencies v 1≤ v≤ v 2 are obtained. Since the dependence of temperature upon the redshift z is known, the obtained expressions can be simply presented in z representation. Utilizing experimental data for the monopole and dipole spectra measured by the COBE FIRAS instrument in the 60-600 GHz frequency interval at the temperature T=2.72548 K, the values of the radiative and thermodynamic functions, as well as the radiation density constant a and the Stefan-Boltzmann constant σ are calculated. In the case of the dipole spectrum, the constants a and σ, and the radiative and thermodynamic properties of the CMB radiation are obtained using the mean amplitude T amp=3.358 mK. It is shown that the Doppler shift leads to a renormalization of the radiation density constant a, the Stefan-Boltzmann constant σ, and the corresponding constants for the thermodynamic functions. The expressions for new astrophysical parameters, such as the entropy density/Boltzmann constant, and number density of CMB photons are obtained. The radiative and thermodynamic properties of the Cosmic Microwave Background radiation for the monopole and dipole spectra at redshift z≈1089 are calculated.

  10. Measuring Thermodynamic Length

    SciTech Connect

    Crooks, Gavin E

    2007-09-07

    Thermodynamic length is a metric distance between equilibrium thermodynamic states. Among other interesting properties, this metric asymptotically bounds the dissipation induced by a finite time transformation of a thermodynamic system. It is also connected to the Jensen-Shannon divergence, Fisher information, and Rao's entropy differential metric. Therefore, thermodynamic length is of central interestin understanding matter out of equilibrium. In this Letter, we will consider how to denethermodynamic length for a small system described by equilibrium statistical mechanics and how to measure thermodynamic length within a computer simulation. Surprisingly, Bennett's classic acceptance ratio method for measuring free energy differences also measures thermodynamic length.

  11. Critically Evaluated Database of Environmental Properties: The Importance of Thermodynamic Relationships, Chemical Family Trends, and Prediction Methods

    NASA Astrophysics Data System (ADS)

    Brockbank, Sarah A.; Russon, Jenna L.; Giles, Neil F.; Rowley, Richard L.; Wilding, W. Vincent

    2013-11-01

    A database containing Henry's law constants, infinite dilution activity coefficients, and solubility data of industrially important chemicals has been compiled for aqueous systems. These properties are important in predicting the fate and transport of chemicals in the environment. The structure of this database is compatible with the existing 801 database and DIADEM interface, and data are included for a subset of compounds found in the 801 database. Thermodynamic relationships, chemical family trends, and predicted values were carefully considered when designating recommended values.

  12. Heat capacity and thermodynamic properties of HoMnO3 in the range of 364-1046 K

    NASA Astrophysics Data System (ADS)

    Denisova, L. T.; Chumilina, L. G.; Shaikhutdinov, K. A.; Patrin, G. S.; Denisov, V. M.

    2016-03-01

    The temperature dependence of the molar heat capacity of HoMnO3 has been measured by differential scanning calorimetry. The experimental data have been used to calculate the thermodynamic properties of the oxide compound (changes in the enthalpy H°( T)- H°(364 K), entropy S°( T)- S°(364 K), and reduced Gibbs energy Φ°( T)). The data on the heat capacity of HoMnO3 have been generalized in the range of 40-1000 K.

  13. Thermodynamic and transport combustion properties of hydrocarbons with air. Part 2: Compositions corresponding to Kelvin temperature schedules in part 1

    NASA Technical Reports Server (NTRS)

    Gordon, S.

    1982-01-01

    The equilibrium compositions that correspond to the thermodynamic and transport combustion properties for a wide range of conditions for the reaction of hydrocarbons with air are presented. Initially 55 gaseous species and 3 coin condensed species were considered in the calculations. Only 17 of these 55 gaseous species had equilibrium mole fractions greater than 0.000005 for any of the conditions studied and therefore these were the only ones retained in the final tables.

  14. Correlation and prediction of thermodynamic properties of binary mixtures from perturbed chain statistical associating fluid theory

    NASA Astrophysics Data System (ADS)

    Almasi, Mohammad

    2014-11-01

    Densities and viscosities for binary mixtures of Diethanolamine (DEA) + 2 alkanol (2 propanol up to 2 pentanol) were measured over the entire composition range and temperature interval of 293.15-323.15 K. From the density and viscosity data, values of various properties such as isobaric thermal expansibility, excess isobaric thermal expansibility, partial molar volumes, excess molar volumes and viscosity deviations were calculated. The observed variations of these parameters, with alkanols chain length and temperature, are discussed in terms of the intermolecular interactions between the unlike molecules of the binary mixtures. The ability of the perturbed chain statistical associating fluid theory (PC-SAFT) to correlate accurately the volumetric behavior of the binary mixtures is demonstrated.

  15. A non-empirical, parameter-free, hybrid functional for accurate calculations of optoelectronic properties of finite systems

    NASA Astrophysics Data System (ADS)

    Brawand, Nicholas; Vörös, Márton; Govoni, Marco; Galli, Giulia

    The accurate prediction of optoelectronic properties of molecules and solids is a persisting challenge for current density functional theory (DFT) based methods. We propose a hybrid functional where the mixing fraction of exact and local exchange is determined by a non-empirical, system dependent function. This functional yields ionization potentials, fundamental and optical gaps of many, diverse systems in excellent agreement with experiments, including organic and inorganic molecules and nanocrystals. We further demonstrate that the newly defined hybrid functional gives the correct alignment between the energy level of the exemplary TTF-TCNQ donor-acceptor system. DOE-BES: DE-FG02-06ER46262.

  16. Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

    NASA Astrophysics Data System (ADS)

    Duff, Andrew Ian; Davey, Theresa; Korbmacher, Dominique; Glensk, Albert; Grabowski, Blazej; Neugebauer, Jörg; Finnis, Michael W.

    2015-06-01

    Thermodynamic properties of ZrC are calculated up to the melting point (Tmelt≈3700 K ), using density functional theory (DFT) to obtain the fully anharmonic vibrational contribution, and including electronic excitations. A significant improvement is found in comparison to results calculated within the quasiharmonic approximation. The calculated thermal expansion is in better agreement with experiment and the heat capacity reproduces rather closely a CALPHAD estimate. The calculations are presented as an application of a development of the upsampled thermodynamic integration using Langevin dynamics (UP-TILD) approach. This development, referred to here as two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD), is the inclusion of tailored interatomic potentials to characterize an intermediate reference state of anharmonic vibrations on a two-stage path of thermodynamic integration between the original DFT quasiharmonic free energy and the fully anharmonic DFT free energy. This approach greatly accelerates the convergence of the calculation, giving a factor of improvement in efficiency of ˜50 in the present case compared to the original UP-TILD approach, and it can be applied to a wide range of materials.

  17. An IR and Calorimetric Investigation of the Structural, Crystal-Chemical and Thermodynamic Properties of Hydrogrossular

    NASA Astrophysics Data System (ADS)

    Geiger, C. A.; Dachs, E.

    2012-04-01

    The garnet class of phases is extremely broad in terms of composition and structural properties. Garnet is found in nature and various synthetic garnet phases have a number of important technical applications. There exist the rock-forming silicate garnets that are so widespread geologically. An additional class is given by the so-called "hydrogarnets" in which the tetrahedral site (Wyckoff position 24d) is empty. At relatively low temperatures there is complete solid solution between Ca3Al2Si3O12 and Ca3Al2H12O12, for example. The substitution mechanism can be written as O4H4 \\lrarr SiO4. The latter, pure OH-containing end-member, which has not been found in nature, is termed katoite/hydrogrossular. Its structure has been investigated by various workers by X-ray and neutron diffraction and by proton NMR, IR and Raman spectroscopic methods. At ambient conditions the structure has the "standard" garnet cubic symmetry of Ia-3d. At high pressures, and possibly at low temperatures, a different structure may occur. We measured the low temperature IR spectra and heat capacity of katoite in order to understand its structural, crystal-chemical and thermophysical properties. A sample of Ca3Al2H12O12 was synthesized hydrothermally in Au capsules at 250 °C and 3 kb water pressure. X-ray powder measurements show that about 98-99% katoite was obtained. Powder IR spectra were recorded between 298 K and 10 K. The measured spectra are considerably different in the high wavenumber region, where O-H stretching modes occur, between 298 K and 10 K. At room temperature the IR-active O-H band located around 3662 cm-1 is broad and it narrows and shifts to higher wavenumbers and also develops structure below about 80 K. Concomitantly, additional weak intensity O-H bands located around 3600 cm-1 begin to appear and they become sharper and increase in intensity with further decreases in temperature down to 10 K. The spectra indicate that the vibrational behavior of individual OH groups and

  18. Thermodynamic properties of solutions in metastable systems under negative or positive pressures

    NASA Astrophysics Data System (ADS)

    Mercury, Lionel; Azaroual, Mohamed; Zeyen, Hermann; Tardy, Yves

    2003-05-01

    Metastable systems are created when the interface between the atmosphere (in which P atm = 1 bar) and water forms a spherical meniscus either concave toward the air (water filling capillaries, wherein P water < P atm) or convex toward the air (fog water droplet, wherein P water > P atm). Soil water, undergoing negative pressure ("capillary potential") remains bound to the solid matrix (instead of flowing downward) by the capillary meniscus, concave toward the undersaturated dry atmosphere. The positive counterpart of tensile water in soils is the pressurized water contained in fine droplets suspended in oversaturated humid air, as in clouds. All these systems are anisobaric domains the phases of which have different pressures. Geochemical consequences of such characteristics are assessed here by calculating the consequences of the positive or negative water potential on the equilibrium constants of reactions taking place in stretched or pressurized aqueous solutions. Thermodynamic properties of aqueous species are obtained by using the TH model, used explicitly for positive pressures but extrapolated to negative ones for soil solutions. It appears that soil water dissolves gases, offering an alternative explanation of the observed enrichment of atmospheric noble gases in groundwater and of carbonic gas in the unsaturated zone below the root zone. Water droplets obviously show the opposite behavior, that is, a decreasing dissolutive capability with decreasing droplet size (water pressure increases), inducing some climatic consequences. An application of this approach to the solid-solution equilibria is performed by comparing experimental solubility of amorphous silica in unsaturated media on the one hand, to theoretical calculations taking account of the negative water pressure on the other hand. This comparison outlines the potential complexity of anisobaric situations in nature and the necessity to develop a suitable approach for solid pressure.

  19. Extraction, purification, kinetic and thermodynamic properties of urease from germinating Pisum Sativum L. seeds

    PubMed Central

    2014-01-01

    Background Urease, one of the highly efficient known enzymes, catalyzes the hydrolysis of urea into ammonia and carbon dioxide. The present study aimed to extract urease from pea seeds (Pisum Sativum L). The enzyme was then purified in three consequence steps: acetone precipitation, DEAE-cellulose ion-exchange chromatography, and gel filtration chromatography (Sephacryl S-200 column). Results The purification fold was 12.85 with a yield of 40%. The molecular weight of the isolated urease was estimated by chromatography to be 269,000 Daltons. Maximum urease activity (190 U/g) was achieved at the optimum conditions of 40°C and pH of 7.5 after 5 min of incubation. The kinetic parameters, K m and V max , were estimated by Lineweaver-Burk fits and found to be 500 mM and 333.3 U/g, respectively. The thermodynamic constants of activation, ΔH, E a , and ΔS, were determined using Arrhenius plot and found to be 21.20 kJ/mol, 23.7 kJ/mol, and 1.18 kJ/mol/K, respectively. Conclusions Urease was purified from germinating Pisum Sativum L. seeds. The purification fold, yield, and molecular weight were determined. The effects of pH, concentration of enzyme, temperature, concentration of substrate, and storage period on urease activity were examined. This may provide an insight on the various aspects of the property of the enzyme. The significance of extracting urease from different sources could play a good role in understanding the metabolism of urea in plants. PMID:25065975

  20. Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics

    SciTech Connect

    Knyazev, D. V.; Levashov, P. R.

    2015-05-15

    This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH{sub 2} at density 0.954 g/cm{sup 3} in the temperature range from 5 kK up to 100 kK. The calculation is based on the quantum molecular dynamics, density functional theory, and the Kubo-Greenwood formula. The temperature dependence of the static electrical conductivity σ{sub 1{sub D{sub C}}}(T) has a step-like shape: σ{sub 1{sub D{sub C}}}(T) grows rapidly for 5 kK ≤ T ≤ 10 kK and is almost constant for 20 kK ≤ T ≤ 60 kK. The additional analysis based on the investigation of the electron density of states (DOS) is performed. The rapid growth of σ{sub 1{sub D{sub C}}}(T) at 5 kK ≤ T ≤ 10 kK is connected with the increase of DOS at the electron energy equal to the chemical potential ϵ = μ. The frequency dependence of the dynamic electrical conductivity σ{sub 1}(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ{sub 1}(ω) was explained by the dip at the electron DOS.

  1. Thermodynamic properties of calcium-bismuth alloys determined by emf measurements

    SciTech Connect

    Kim, H; Boysen, DA; Bradwell, DJ; Chung, BC; Jiang, K; Tomaszowska, AA; Wang, KL; Wei, WF; Sadoway, DR

    2012-01-15

    The thermodynamic properties of Ca-Bi alloys were determined by electromotive force (emf) measurements to assess the suitability of Ca-Bi electrodes for electrochemical energy storage applications. Emf was measured at ambient pressure as a function of temperature between 723 K and 1173 K using a Ca(s)vertical bar CaF2(s)vertical bar Ca(in Bi) cell for twenty different Ca-Bi alloys spanning the entire range of composition from chi(Ca) = 0 to 1. Reported are the temperature-independent partial molar entropy and enthalpy of calcium for each Ca-Bi alloy. Also given are the measured activities of calcium, the excess partial molar Gibbs energy of bismuth estimated from the Gibbs-Duhem equation, and the integral change in Gibbs energy for each Ca-Bi alloy at 873 K, 973 K, and 1073 K. Calcium activities at 973 K were found to be nearly constant at a value a(Ca) = 1 x 10(-8) over the composition range chi(Ca) = 0.32-0.56, yielding an emf of similar to 0.77 V. Above chi(Ca) = 0.62 and coincident with Ca5Bi3 formation, the calcium activity approached unity. The Ca-Bi system was also characterized by differential scanning calorimetry over the entire range of composition. Based upon these data along with the emf measurements, a revised Ca-Bi binary phase diagram is proposed. (C) 2011 Elsevier Ltd. All rights reserved.

  2. Thermodynamic properties for rare earths and americium in pyropartitioning process solvents

    SciTech Connect

    Fusselman, S.P.; Roy, J.J.; Grimmett, D.L.

    1999-07-01

    The design of a molten metal-molten salt based chemical and electrochemical process for separation of actinides from plutonium-uranium extraction waste requires a consistent set of thermodynamic properties for the actinides and rare earths present in nuclear waste. Standard potential data for Y, La, Ce, Pr, and Gd in molten LiCl-KCl were obtained. Americium data obtained were standard potentials in molten LiCl-KCl and activity coefficients for Cd and Bi. Data were obtained between 400 and 500 C. Results for the rare earth chlorides using an improved experimental technique were consistent with theory, with standard free energy of formation values somewhat more negative than those found in the literature. Special attention was given to Am in the LiCl-KCl/Cd system because it can exist as the +2 and/or +3 ion in this system. Americium ions existed only as the +3 ion in LiCl-KCl/Bi. Standard electrochemical potentials for Am/Am{sup +2} in LiCl-KCl eutectic at 400, 450, and 500 C were {minus}2.893, {minus}2.853, and {minus}2.838 V, respectively, relative to Cl{sup 2}/Cl{sup {minus}}. Standard electrochemical potentials vs. Cl{sub 2}/Cl{sup {minus}} for Am/Am{sup +3} in LiCl-KCl eutectic were {minus}2.83 V at 450 C and {minus}2.78 V at 500 C. Activity coefficients for Am in molten Cd were 1 {times} 10{sup {minus}5} and 8 {times} 10{sup {minus}5} at 450 and 500 C.

  3. Accurate Electronic, Transport, and Bulk Properties of Wurtzite Beryllium Oxide (BeO)

    NASA Astrophysics Data System (ADS)

    Bamba, Cheick Oumar; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

    We present ab-initio, self-consistent density functional theory (DFT) description of electronic, transport, and bulk properties of wurtzite Beryllium oxide (w-BeO). We used a local density approximation potential (LDA) and the linear combination of atomic orbitals (LCOA) formalism. Our implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), ensures the full, physical content of our local density approximation (LDA) calculations - as per the derivation of DFT [AIP Advances, 4, 127104 (2014) We report the band gap, density of states, partial density of state, effective masses, and the bulk modulus. Our calculated band gap of 10.29 eV, using an experimental, room temperature lattice constant of 2.6979 A at room temperature is in agreement with the experimental value of 10.6 eV. Acknowledgments:This work was funded in part the US National Science Foundation [NSF, Award Nos. EPS-1003897, NSF (2010-2015)-RII-SUBR, and HRD-1002541], the US Department of Energy, National Nuclear Security Administration (NNSA, Award No. DE-NA0002630), LaSPACE, and LONI-SUBR.

  4. Ab-initio Calculations of Accurate Electronic Properties of ZnS

    NASA Astrophysics Data System (ADS)

    Khamala, Bethuel; Franklin, Loushanda; Malozovski, Yuriy; Stewart, Anthony; Bagayoko, Diola; Bagayoko Research Group Team

    2014-03-01

    We present the results from ab-initio, self consistent, local density approximation (LDA) calculations of the electronic and related properties of zinc-blende zinc sulphide (zb-ZnS). We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism in our non-relativistic computations. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method includes a methodical search for the optimal basis set that yields the minima of the occupied energies. This search entails increasing the size of the basis set and related modifications of angular symmetry and of radial orbitals. Our calculated, direct gap of 3.725 eV, at the Γ point, is in excellent agreement with experiment. We have also calculated the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses and total energies that agree very well with available, corresponding experimental results. Acknowledgement: This research is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE-NA0001861), LaSPACE, and LONI-SUBR.

  5. Ab-initio Calculations of Accurate Electronic Properties of Wurzite AlN

    NASA Astrophysics Data System (ADS)

    Nwigboji, Ifeanyi; Malozovsky, Yuriy; Bagayoko, Diola; Bagayoko Research Group Team

    2014-03-01

    We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of wurtzite Aluminum Nitride (w-AlN). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams' method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably obtains the minima of the occupied energies; these minima provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. Our preliminary results for w-AlN show that w-AlN has a direct band gap of 5.82 eV at the Γ point. The preliminary energy bands were obtained with a basis set comprising 48 functions. None of the several, larger basis sets tested to date led to occupied energies lower than those obtained with the above 48. While most previous LDA calculations are 2 eV smaller or more than the experimental value of 5.9 eV that is in excellent agreement with our finding, considering the typical experimental uncertainty of 0.2 eV for absorption measurements on AlN. We also discuss our calculated density of states (DOS) and partial densities of states (pDOS).

  6. Molecular Simulation of the Free Energy for the Accurate Determination of Phase Transition Properties of Molecular Solids

    NASA Astrophysics Data System (ADS)

    Sellers, Michael; Lisal, Martin; Brennan, John

    2015-06-01

    Investigating the ability of a molecular model to accurately represent a real material is crucial to model development and use. When the model simulates materials in extreme conditions, one such property worth evaluating is the phase transition point. However, phase transitions are often overlooked or approximated because of difficulty or inaccuracy when simulating them. Techniques such as super-heating or super-squeezing a material to induce a phase change suffer from inherent timescale limitations leading to ``over-driving,'' and dual-phase simulations require many long-time runs to seek out what frequently results in an inexact location of phase-coexistence. We present a compilation of methods for the determination of solid-solid and solid-liquid phase transition points through the accurate calculation of the chemical potential. The methods are applied to the Smith-Bharadwaj atomistic potential's representation of cyclotrimethylene trinitramine (RDX) to accurately determine its melting point (Tm) and the alpha to gamma solid phase transition pressure. We also determine Tm for a coarse-grain model of RDX, and compare its value to experiment and atomistic counterpart. All methods are employed via the LAMMPS simulator, resulting in 60-70 simulations that total 30-50 ns. Approved for public release. Distribution is unlimited.

  7. Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.

    PubMed

    Waldrop, Jonathan M; Song, Bo; Patkowski, Konrad; Wang, Xiaopo

    2015-05-28

    A new highly accurate potential energy curve for the krypton dimer was constructed using coupled-cluster calculations up to the singles, doubles, triples, and perturbative quadruples level, including corrections for core-core and core-valence correlation and for relativistic effects. The ab initio data points were fitted to an analytic potential which was used to compute the most important transport properties of the krypton gas. The viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor were calculated by the kinetic theory at low density and temperatures from 116 to 5000 K. The comparisons with literature experimental data as well as with values from other pair potentials indicate that our new potential is superior to all previous ones. The transport property values computed in this work are recommended as standard values over the complete temperature range. PMID:26026447

  8. Stochastic thermodynamics

    NASA Astrophysics Data System (ADS)

    Eichhorn, Ralf; Aurell, Erik

    2014-04-01

    'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response

  9. EFFECT OF HEATING RATE ON THE THERMODYNAMIC PROPERTIES OF PULVERIZED COAL

    SciTech Connect

    Ramanathan Sampath

    2000-01-01

    This final technical report describes work performed under DOE Grant No. DE-FG22-96PC96224 during the period September 24, 1996 to September 23, 1999 which covers the entire performance period of the project. During this period, modification, alignment, and calibration of the measurement system, measurement of devolatilization time-scales for single coal particles subjected to a range of heating rates and temperature data at these time-scales, and analysis of the temperature data to understand the effect of heating rates on coal thermal properties were carried out. A new thermodynamic model was developed to predict the heat transfer behavior for single coal particles using one approach based on the analogy for thermal property of polymers. Results of this model suggest that bituminous coal particles behave like polymers during rapid heating on the order of 10{sup 4}-10{sup 5} K/s. At these heating rates during the early stages of heating, the vibrational part of the heat capacity of the coal molecules appears to be still frozen but during the transition from heat-up to devolatilization, the heat capacity appears to attain a sudden jump in its value as in the case of polymers. There are a few data available in the coal literature for low heating rate experiments (10{sup 2}-10{sup 3} K/s) conducted by UTRC, our industrial partner, in this project. These data were obtained for a longer heating duration on the order of several seconds as opposed to the 10 milliseconds heating time of the single particle experiments discussed above. The polymer analogy model was modified to include longer heating time on the order of several seconds to test these data. However, the model failed to predict these low heating rate data. It should be noted that UTRC's work showed reasonably good agreement with Merrick model heat capacity predictions at these low heating rates, but at higher heating rates UTRC observed that coal thermal response was heat flux dependent. It is concluded that

  10. Accurate spectroscopic calculations of 21 electronic states of ClO radical including transition properties

    NASA Astrophysics Data System (ADS)

    Wang, Xinxin; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-08-01

    The potential energy curves were calculated for the 21 states (X2Π, A2Π, 32Π, 42Π, 52Π, 12Σ+, 22Σ+, 32Σ+, 12Σ-, 22Σ-, 32Σ-, 12Δ, 22Δ, 32Δ, 12Φ, 14Σ+, a4Σ-, 24Σ-, 14Π, 24Π and 14Δ), which originated from the two lowest dissociation channels of ClO radical. The calculations were done for internuclear separations approximately from 0.08 to 1.10 nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV5Z basis set. Of these 21 states, the 14Π, 24Π, 32Δ, 42Π, 52Π, 12Φ, 32Σ+, 14Δ and 24Σ- states are repulsive. The 12Δ, 12Σ-, 14Σ+, 22Σ-, 12Σ+, 22Σ+, 22Δ and 32Σ- states are very weakly bound. Only the A2Π state has one barrier. The avoided crossing exists between the A2Π and the 32Π state. However, the avoided crossing does not generate any double wells. Core- valence correlation correction was accounted for at the level of an aug-cc-pCVQZ basis set. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pVQZ basis set. All the potential energy curves were extrapolated to the complete basis set limit. The spectroscopic parameters were determined. The 12Σ-, 22Σ-, 32Σ- and 14Σ+ states may be very difficult to be detected in an experiment, since each of these Λ-S states has only one or two vibrational states. The Franck-Condon factors and radiative lifetimes were calculated for several low vibrational levels of the A2Π - X2Π, 32Π - a4Σ-, 22Δ - a4Σ- and 32Σ- - 12Σ- transitions. The spin-orbit coupling effect on the spectroscopic parameters of the X2Π, A2Π, 32Π, a4Σ- and 22Σ+ states were discussed. The spectroscopic properties reported here can be expected to be reliably predicted ones.

  11. Hyperspectral imaging-based spatially-resolved technique for accurate measurement of the optical properties of horticultural products

    NASA Astrophysics Data System (ADS)

    Cen, Haiyan

    Hyperspectral imaging-based spatially-resolved technique is promising for determining the optical properties and quality attributes of horticultural and food products. However, considerable challenges still exist for accurate determination of spectral absorption and scattering properties from intact horticultural products. The objective of this research was, therefore, to develop and optimize hyperspectral imaging-based spatially-resolved technique for accurate measurement of the optical properties of horticultural products. Monte Carlo simulations and experiments for model samples of known optical properties were performed to optimize the inverse algorithm of a single-layer diffusion model and the optical designs, for extracting the absorption (micro a) and reduced scattering (micros') coefficients from spatially-resolved reflectance profiles. The logarithm and integral data transformation and the relative weighting methods were found to greatly improve the parameter estimation accuracy with the relative errors of 10.4%, 10.7%, and 11.4% for micro a, and 6.6%, 7.0%, and 7.1% for micros', respectively. More accurate measurements of optical properties were obtained when the light beam was of Gaussian type with the diameter of less than 1 mm, and the minimum and maximum source-detector distances were 1.5 mm and 10--20 transport mean free paths, respectively. An optical property measuring prototype was built, based on the optimization results, and evaluated for automatic measurement of absorption and reduced scattering coefficients for the wavelengths of 500--1,000 nm. The instrument was used to measure the optical properties, and assess quality/maturity, of 500 'Redstar' peaches and 1039 'Golden Delicious' (GD) and 1040 'Delicious' (RD) apples. A separate study was also conducted on confocal laser scanning and scanning electron microscopic image analysis and compression test of fruit tissue specimens to measure the structural and mechanical properties of 'Golden

  12. Accurate spectroscopic calculations of 21 electronic states of ClO radical including transition properties.

    PubMed

    Wang, Xinxin; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-08-01

    The potential energy curves were calculated for the 21 states (X(2)Π, A(2)Π, 3(2)Π, 4(2)Π, 5(2)Π, 1(2)Σ(+), 2(2)Σ(+), 3(2)Σ(+), 1(2)Σ(-), 2(2)Σ(-), 3(2)Σ(-), 1(2)Δ, 2(2)Δ, 3(2)Δ, 1(2)Φ, 1(4)Σ(+), a(4)Σ(-), 2(4)Σ(-), 1(4)Π, 2(4)Π and 1(4)Δ), which originated from the two lowest dissociation channels of ClO radical. The calculations were done for internuclear separations approximately from 0.08 to 1.10nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV5Z basis set. Of these 21 states, the 1(4)Π, 2(4)Π, 3(2)Δ, 4(2)Π, 5(2)Π, 1(2)Φ, 3(2)Σ(+), 1(4)Δ and 2(4)Σ(-) states are repulsive. The 1(2)Δ, 1(2)Σ(-), 1(4)Σ(+), 2(2)Σ(-), 1(2)Σ(+), 2(2)Σ(+), 2(2)Δ and 3(2)Σ(-) states are very weakly bound. Only the A(2)Π state has one barrier. The avoided crossing exists between the A(2)Π and the 3(2)Π state. However, the avoided crossing does not generate any double wells. Core- valence correlation correction was accounted for at the level of an aug-cc-pCVQZ basis set. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pVQZ basis set. All the potential energy curves were extrapolated to the complete basis set limit. The spectroscopic parameters were determined. The 1(2)Σ(-), 2(2)Σ(-), 3(2)Σ(-) and 1(4)Σ(+) states may be very difficult to be detected in an experiment, since each of these Λ-S states has only one or two vibrational states. The Franck-Condon factors and radiative lifetimes were calculated for several low vibrational levels of the A(2)Π - X(2)Π, 3(2)Π - a(4)Σ(-), 2(2)Δ - a(4)Σ(-) and 3(2)Σ(-) - 1(2)Σ(-) transitions. The spin-orbit coupling effect on the spectroscopic parameters of the X(2)Π, A(2)Π, 3(2)Π, a(4)Σ(-) and 2(2)Σ(+) states were discussed. The spectroscopic properties reported here can be expected to be reliably predicted ones. PMID:27111157

  13. Thermodynamic properties by Equation of state of liquid sodium under pressure

    NASA Astrophysics Data System (ADS)

    Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

    Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

  14. Fluids confined in wedges and by edges: Virial series for the line-thermodynamic properties of hard spheres

    NASA Astrophysics Data System (ADS)

    Urrutia, Ignacio

    2014-12-01

    This work is devoted to analyze the relation between the thermodynamic properties of a confined fluid and the shape of its confining vessel. Recently, new insights in this topic were found through the study of cluster integrals for inhomogeneous fluids that revealed the dependence on the vessel shape of the low density behavior of the system. Here, the statistical mechanics and thermodynamics of fluids confined in wedges or by edges is revisited, focusing on their cluster integrals. In particular, the well known hard sphere fluid, which was not studied in this framework so far, is analyzed under confinement and its thermodynamic properties are analytically studied up to order two in the density. Furthermore, the analysis is extended to the confinement produced by a corrugated wall. These results rely on the obtained analytic expression for the second cluster integral of the confined hard sphere system as a function of the opening dihedral angle 0 < β < 2π. It enables a unified approach to both wedges and edges.

  15. Fluids confined in wedges and by edges: Virial series for the line-thermodynamic properties of hard spheres

    SciTech Connect

    Urrutia, Ignacio

    2014-12-28

    This work is devoted to analyze the relation between the thermodynamic properties of a confined fluid and the shape of its confining vessel. Recently, new insights in this topic were found through the study of cluster integrals for inhomogeneous fluids that revealed the dependence on the vessel shape of the low density behavior of the system. Here, the statistical mechanics and thermodynamics of fluids confined in wedges or by edges is revisited, focusing on their cluster integrals. In particular, the well known hard sphere fluid, which was not studied in this framework so far, is analyzed under confinement and its thermodynamic properties are analytically studied up to order two in the density. Furthermore, the analysis is extended to the confinement produced by a corrugated wall. These results rely on the obtained analytic expression for the second cluster integral of the confined hard sphere system as a function of the opening dihedral angle 0 < β < 2π. It enables a unified approach to both wedges and edges.

  16. Fluids confined in wedges and by edges: virial series for the line-thermodynamic properties of hard spheres.

    PubMed

    Urrutia, Ignacio

    2014-12-28

    This work is devoted to analyze the relation between the thermodynamic properties of a confined fluid and the shape of its confining vessel. Recently, new insights in this topic were found through the study of cluster integrals for inhomogeneous fluids that revealed the dependence on the vessel shape of the low density behavior of the system. Here, the statistical mechanics and thermodynamics of fluids confined in wedges or by edges is revisited, focusing on their cluster integrals. In particular, the well known hard sphere fluid, which was not studied in this framework so far, is analyzed under confinement and its thermodynamic properties are analytically studied up to order two in the density. Furthermore, the analysis is extended to the confinement produced by a corrugated wall. These results rely on the obtained analytic expression for the second cluster integral of the confined hard sphere system as a function of the opening dihedral angle 0 < β < 2π. It enables a unified approach to both wedges and edges. PMID:25554179

  17. Resources in the VLab Science Gateway: Online applications for thermodynamics and thermal elastic properties of mantle minerals

    NASA Astrophysics Data System (ADS)

    Wentzcovitch, R. M.; Da Silveira, P. R.; Wu, Z.; Yu, Y.

    2013-12-01

    Today first principles calculations in mineral physics play a fundamental role in understanding of the Earth. They complement experiments by expanding the pressure and temperature range for which properties can be obtained and provide access to atomic scale phenomena. Since the wealth of predictive first principles results can hardly be communicated in printed form, we have developed online applications where published results can be reproduced/verified online and extensive unpublished results can be generated in customized form. So far these applications have included thermodynamics properties of end-member phases and thermal elastic properties of end-member phases and few solid solutions. Extension of this software infrastructure to include other properties is in principle straightforward. This contribution will review the nature of results that can be generated (methods, thermodynamics domain, list of minerals, properties, etc) and nature of the software infrastructure. These applications are part of a more extensive cyber-infrastructure operating in the XSEDE - the VLab Science Gateway [1]. [1] https://www.xsede.org/web/guest/gateways-listing Research supported by NSF grants ATM-0428744 and EAR-1047629.

  18. Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

    2012-06-01

    Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

  19. Real fluid properties of normal and parahydrogen

    NASA Technical Reports Server (NTRS)

    Goldberg, F. N.; Haferd, A. M.

    1968-01-01

    Computer program calculates the real fluid properties of normal or parahydrogen using a library of single function calls without initial estimates. Accurate transport and thermodynamic properties of molecular hydrogen are needed for advanced propulsion systems.

  20. Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths

    SciTech Connect

    Nedd, Sean; DeYonker, Nathan; Wilson, Angela; Piecuch, Piotr; Gordon, Mark

    2012-04-12

    The correlation consistent composite approach (ccCA), using the S4 complete basis set two-point extrapolation scheme (ccCA-S4), has been modified to incorporate the left-eigenstate completely renormalized coupled cluster method, including singles, doubles, and non-iterative triples (CR-CC(2,3)) as the highest level component. The new ccCA-CC(2,3) method predicts thermodynamic properties with an accuracy that is similar to that of the original ccCA-S4 method. At the same time, the inclusion of the single-reference CR-CC(2,3) approach provides a ccCA scheme that can correctly treat reaction pathways that contain certain classes of multi-reference species such as diradicals, which would normally need to be treated by more computationally demanding multi-reference methods. The new ccCA-CC(2,3) method produces a mean absolute deviation of 1.7 kcal/mol for predicted heats of formation at 298 K, based on calibration with the G2/97 set of 148 molecules, which is comparable to that of 1.0 kcal/mol obtained using the ccCA-S4 method, while significantly improving the performance of the ccCA-S4 approach in calculations involving more demanding radical and diradical species. Both the ccCA-CC(2,3) and ccCA-S4 composite methods are used to characterize the conrotatory and disrotatory isomerization pathways of bicyclo[1.1.0]butane to trans-1,3-butadiene, for which conventional coupled cluster methods, such as the CCSD(T) approach used in the ccCA-S4 model and, in consequence, the ccCA-S4 method itself might fail by incorrectly placing the disrotatory pathway below the conrotatory one. The ccCA-CC(2,3) scheme provides correct pathway ordering while providing an accurate description of the activation and reaction energies characterizing the lowest-energy conrotatory pathway. The ccCA-CC(2,3) method is thus a viable method for the analyses of reaction mechanisms that have significant multi-reference character, and presents a generally less computationally intensive alternative to

  1. Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM ( TM=Ti , Zr, Hf) alloys

    NASA Astrophysics Data System (ADS)

    Liu, Jefferson Z.; Ghosh, G.; van de Walle, A.; Asta, M.

    2007-03-01

    The vibrational thermodynamic properties of ordered and disordered fcc-based alloys in three aluminum transition-metal (TM) systems, Al-TM ( TM=Ti , Zr, and Hf), are computed by first principles methods employing supercell calculations and the transferable-force-constant (TFC) approach. In order to obtain accurate values for the high-temperature limit of the vibrational mixing entropies in these systems, it is necessary to parametrize the dependence of the force constants on both the equilibrium bond length and the TM concentration in the TFC method. Provided this concentration dependence is accounted for, the TFC approach is shown to lead to predictions for the vibrational mixing entropy accurate to within approximately 20%. The utility of the TFC method is demonstrated by its application to the calculation of vibrational entropies of mixing for approximately 30 structures in each of the three Al-TM systems, facilitating the construction of well converged vibrational-entropy cluster expansions. The calculations yield large and negative values for the vibrational mixing entropies of both ordered and disordered alloys, with an overall magnitude of up to 1.0kB /atom, and ordering entropies (i.e., the difference between the vibrational entropy of ordered and disordered phases at the same composition) in the range of 0.2-0.3kB /atom for concentrated alloys. Calculated results are shown to be in good agreement with experimental data available for the Al-Ti system.

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

    SciTech Connect

    Deppman, A.

    2014-11-11

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

  3. Accurate spectroscopic properties of 19 low-lying states of PCl radical including the electronic transition properties

    NASA Astrophysics Data System (ADS)

    Wang, Xinxin; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2015-02-01

    The spectroscopic properties are in detail studied for the 11Σ-, 21Σ-, b1Σ+, c1Π, 21Π, 31Π, a1Δ, 21Δ, X3Σ-, C3Σ-, 33Σ-, 13Σ+, A3Π, B3Π, 33Π, 13Δ, 23Δ, 15Σ- and 15Π states, which are yielded from the first two dissociation limits, P(4Su) + Cl(2Pu) and P(2Du) + Cl(2Pu), of the PCl radical. Of the nineteen states, the 33Σ-, 13Σ+, 13Δ, 23Δ and 15Π states are the repulsive ones. The 21Σ-, 21Δ and 15Σ- states and the second well of A3Π state are very weakly-bound ones. The A3Π and B3Π states, the B3Π and 33Π states, and the 21Π and 31Π states have the avoided crossings. The A3Π state is found to possess the double well. The potential energy curves (PECs) are calculated with the CASSCF method followed by the internally contracted MRCI approach with Davidson correction together with the Dunning's correlation-consistent basis sets, aug-cc-pV6Z. To improve the quality of PECs, core-valence correlation and scalar relativistic correction calculations are included simultaneously. The PECs are extrapolated to the complete basis set limit. The vibrational properties are evaluated for several weakly-bound states. The spectroscopic parameters are determined, and compared with those available in the literature. The Franck-Condon factors and radiative lifetimes of the transitions from the A3Π, B3Π and 33Π states to the X3Σ- state and from the c1Π, 21Π and 31Π states to the a1Δ state are calculated for several low vibrational states. And some necessary discussion is performed. Analyses demonstrate that the spectroscopic properties of PCl radical reported in this paper can be expected to be reliably predicted ones.

  4. Thermodynamic Properties of Atmospheric Instability Associated With The Generation of Local Thunderstorms In Atmospheric Local Circulation

    NASA Astrophysics Data System (ADS)

    Nishiyama, K.; Jinno, K.; Kawamura, A.; Wakimizu, K.

    During a summer season after a rainy season in Japan, local thunderstorms occur in- land in the afternoon due to sun radiation and the subsequent development of local circulation including sea breeze or valley wind under the influence of the Pacific high pressure system. Some of the thunderstorms develop due to strong atmospheric in- stability and cause heavy precipitation and the resultant local flood. In our previous study, the observation of thunderstorms has been carried out using the meteorological radar and satellite images and, the Automated Meteorological Data Acquisition Sys- tem (AMeDAS), which is the ground observational network of the Japan Meteorolog- ical Agency, in the Northern Kyushu located in the west of Japan islands. AMeDAS consists of four elements, which are wind velocity and direction, temperature, rain- fall, duration of sunshine. Since AMeDAS has the fine resolution of approximately 20 km by 20 km and records these data every 10 minutes, it can be a useful tool for detecting the generation of local thunderstorms. These observations showed that tem- perature near the ground increased due to sun radiation and the subsequent sea breeze penetration towards inland formed convergence zone before the generation of local thunderstorms. It is inferred that the development of the atmospheric instability in the convergence zone around the sea breeze front was closely associated with the gen- eration of the local thunderstorms. This means that sea breeze circulation can trans- form atmospheric instability in the morning into more unstable situation. Therefore, it should be noted that the development of atmospheric instability with the movement and strength of sea breeze circulation is important factor for the generation of thun- derstorms. In this study, thermodynamic properties of atmospheric instability in a sea breeze circulation were investigated using a two-dimensional numerical model. Con- sequently, it could be confirmed that the increase of

  5. Thermodynamic properties and cloud droplet activation of a series of oxo-acids

    NASA Astrophysics Data System (ADS)

    Frosch, Mia; Platt, Stephen; Zardini, Alessandro; Bilde, Merete

    2010-05-01

    Submicron sized aerosol particles in the Earth's atmosphere influence visibility, human health, and global climate (IPCC, 2007). The organic mass fraction of the atmospheric aerosol has been estimated at 20-90% of the total aerosol mass mass (Kanakidou et al., 2005). Many of the organic species found in the particle phase in the atmosphere are produced via the oxidation of biogenic hydrocarbon emissions such as terpenes and sesquiterpenes (Hallquist et al. 2009). We have investigated the thermodynamic properties of four aliphatic oxo-dicarboyxlic acids identified or thought to be present in atmospheric particulate matter: oxosuccinic acid, 2-oxoglutaric acid, 3-oxoglutaric acid, and 4-oxopimelic acid. The compounds were characterized in terms of their cloud condensation nuclei (CCN) activity, vapor pressure, density, and tendency to decarboxylate in aqueous solution. We deployed a variety of experimental techniques and instruments: a CCN counter, a Tandem Differential Mobililty Analyzer (TDMA) coupled with a laminar flow tube (Bilde, 2003), and liquid chromatography/mass spectrometry (LC/MS). Generally, the presence of the oxo functional group causes the vapor pressure of the compounds to diminish by an order of magnitude with respect to the parent dicarboxylic acid, and it tends to increase the CCN activity. Dicarboxylic acids with an oxo-group in the β-position were found to decarboxylate in aqueous solution. IPCC: Climate Change (2007): The Physical Science Basis. Contribution of Working Group I to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change. Cambridge University Press, Cambridge, UK. Kanakidou, M., Seinfeld, J. H., Pandis, S. N., Barnes, I., Dentener, F. J., Facchini, M. C., Van Dingenen, R., Ervens, B., Nenes, A., Nielsen, C. J., Swietlicki, E., Putaud, J. P., Balkanski, Y., Fuzzi, S., Horth, J., Moortgat, G. K., Winterhalter, R., Myhre, C. E. L., Tsigaridis, K., Vignati, E., Stephanou, E. G., and Wilson, J (2005). Atmos

  6. Crystal structure and thermodynamic properties of NdCu4Au compound

    NASA Astrophysics Data System (ADS)

    Tchoula Tchokonté, Moise Bertin; Bashir, Aiman Kamal; Strydom, A. M.

    2016-03-01

    We report the synthesis of the antiferromagnet cubic-type structure NdCu4Au derived by substituting Au for Cu in the parent binary NdCu5 compound. The room temperature X-ray diffraction analysis indicates a cubic MgCu4Sn-type structure with space group F 4 bar 3 m (No. 216) for the NdCu4Au compound. The thermodynamic properties of NdCu4Au have been probed by magnetic susceptibility, χ(T), magnetization, M(μ0 H), and specific heat, Cp(T), measured down to 1.8 K. The low temperature χ(T) data shows probably an antiferromagnetic (AFM)-like anomaly associated with a Néel temperature TN=3.9 K. In the paramagnetic region, χ(T) data follows the modified Curie-Weiss law with an effective magnetic moment μeff = 3.547(5) μB and Weiss temperature θp = - 10.19(8) K. The value for μeff is close to the value of 3.62 μB expected for the Nd3+-ion. No evidence of metamagnetic transition was observed from the isothermal M(μ0 H) results. Cp(T) data confirm the AFM phase transition at TN=3.5 K close to the value of 3.9 K observed in χ(T). The 4f-electron specific heat shows a Schottky-type anomaly around 20 K associated with crystalline-electric-field (CEF), with energy splitting Δ1=62(5) K and Δ2=109(9) K of the Nd3+ (J=9/2) multiplet, that are associated with the first and second excited state of Nd3+-ion. From the results of the 4f-electron magnetic entropy, it is speculated that the CEF ground state of Nd3+ (J=9/2) ions is the Γ6 doublet for NdCu4Au.

  7. X-ray structure, thermodynamics, elastic properties and MD simulations of cardiolipin/dimyristoylphosphatidylcholine mixed membranes.

    PubMed

    Boscia, Alexander L; Treece, Bradley W; Mohammadyani, Dariush; Klein-Seetharaman, Judith; Braun, Anthony R; Wassenaar, Tsjerk A; Klösgen, Beate; Tristram-Nagle, Stephanie

    2014-02-01

    Cardiolipins (CLs) are important biologically for their unique role in biomembranes that couple phosphorylation and electron transport like bacterial plasma membranes, chromatophores, chloroplasts and mitochondria. CLs are often tightly coupled to proteins involved in oxidative phosphorylation. The first step in understanding the interaction of CL with proteins is to obtain the pure CL structure, and the structure of mixtures of CL with other lipids. In this work we use a variety of techniques to characterize the fluid phase structure, material properties and thermodynamics of mixtures of dimyristoylphosphatidylcholine (DMPC) with tetramyristoylcardiolipin (TMCL), both with 14-carbon chains, at several mole percentages. X-ray diffuse scattering was used to determine structure, including bilayer thickness and area/lipid, the bending modulus, KC, and SXray, a measure of chain orientational order. Our results reveal that TMCL thickens DMPC bilayers at all mole percentages, with a total increase of ∼6 Å in pure TMCL, and increases AL from 64 Å(2) (DMPC at 35 °C) to 109 Å(2) (TMCL at 50 °C). KC increases by ∼50%, indicating that TMCL stiffens DMPC membranes. TMCL also orders DMPC chains by a factor of ∼2 for pure TMCL. Coarse grain molecular dynamics simulations confirm the experimental thickening of 2 Å for 20mol% TMCL and locate the TMCL headgroups near the glycerol-carbonyl region of DMPC; i.e., they are sequestered below the DMPC phosphocholine headgroup. Our results suggest that TMCL plays a role similar to cholesterol in that it thickens and stiffens DMPC membranes, orders chains, and is positioned under the umbrella of the PC headgroup. CL may be necessary for hydrophobic matching to inner mitochondrial membrane proteins. Differential scanning calorimetry, SXray and CGMD simulations all suggest that TMCL does not form domains within the DMPC bilayers. We also determined the gel phase structure of TMCL, which surprisingly displays diffuse X

  8. X-ray structure, thermodynamics, elastic properties and MD simulations of cardiolipin/dimyristoylphosphatidylcholine mixed membranes

    PubMed Central

    Boscia, Alexander L.; Treece, Bradley W.; Mohammadyani, Dariush; Klein-Seetharaman, Judith; Braun, Anthony R.; Wassenaar, Tsjerk A.; Klösgen, Beate; Tristram-Nagle, Stephanie

    2014-01-01

    Cardiolipins (CLs) are important biologically for their unique role in biomembranes that couple phosphorylation and electron transport like bacterial plasma membranes, chromatophores, chloroplasts and mitochondria. CLs are often tightly coupled to proteins involved in oxidative phosphorylation. The first step in understanding the interaction of CL with proteins is to obtain the pure CL structure, and the structure of mixtures of CL with other lipids. In this work we use a variety of techniques to characterize the fluid phase structure, material properties and thermodynamics of mixtures of dimyristoylphosphatidylcholine (DMPC) with tetramyristoylcardiolipin (TMCL), both with 14-carbon chains, at several mole percentages. X-ray diffuse scattering was used to determine structure, including bilayer thickness and area/lipid, the bending modulus, KC, and Sxray, a measure of chain orientational order. Our results reveal that TMCL thickens DMPC bilayers at all mole percentages, with a total increase of ~6 Å in pure TMCL, and increases AL from 64 Å2 (DMPC at 35°C) to 109 Å2 (TMCL at 50°C). KC increases by ~50%, indicating that TMCL stiffens DMPC membranes. TMCL also orders DMPC chains by a factor of ~2 for pure TMCL. Coarse grain molecular dynamics simulations confirm the experimental thickening of 2 Å for 20 mol% TMCL and locate the TMCL headgroups near the glycerol-carbonyl region of DMPC; i.e., they are sequestered below the DMPC phosphocholine headgroup. Our results suggest that TMCL plays a role similar to cholesterol in that it thickens and stiffens DMPC membranes, orders chains, and is positioned under the umbrella of the PC headgroup. CL may be necessary for hydrophobic matching to inner mitochondrial membrane proteins. Differential scanning calorimetry, Sxray and CGMD simulations all suggest that TMCL does not form domains within the DMPC bilayers. We also determined the gel phase structure of TMCL, which surprisingly displays diffuse X-ray scattering, like a

  9. Embedded-atom-method study of structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys

    NASA Astrophysics Data System (ADS)

    Asta, Mark; Morgan, Dane; Hoyt, J. J.; Sadigh, Babak; Althoff, J. D.; de Fontaine, D.; Foiles, S. M.

    1999-06-01

    Structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys have been studied by Monte Carlo and molecular-dynamics simulations based upon three different embedded-atom method (EAM) interatomic potentials, namely those due to Foiles and Daw (FD) [J. Mater. Res. 2, 5 (1987)], Voter and Chen (VC) [in Characterization of Defects in Materials, edited by R. W. Siegel et al. MRS Symposia Proceedings. No. 82 (Materials Research Society, Pittsburgh, 1987), p.175] and Ludwig and Gumbsch (LG) [Model. Simul. Mater. Sci. Eng. 3, 533 (1995)]. We present detailed comparisons between calculated results and experimental data for structure factors, atomic volumes, enthalpies of mixing, activities, and viscosities. Calculated partial structure factors are found to be in semiquantitative agreement with published neutron scattering measurements for Ni20Al80 alloys, indicating that short-range order in the liquid phase is qualitatively well described. Calculated thermodynamic properties of mixing are found to agree very well with experimental data for Ni compositions greater than 75 atomic %, while for alloys richer in Al the magnitudes of the enthalpies and entropies of mixing are significantly underestimated. The VC and LG potentials give atomic densities and viscosities in good agreement with experiment for Ni-rich compositions, while FD potentials consistently underestimate both properties at all concentrations. The results of this study demonstrate that VC and LG potentials provide a realistic description of the thermodynamic and atomic transport properties for NixAl1-x liquid alloys with x>=0.75, and point to the limitations of EAM potentials for alloys richer in Al.

  10. Structural, Thermodynamic, Elastic, and Electronic Properties of α-SnS at High Pressure from First-Principles Investigations

    NASA Astrophysics Data System (ADS)

    Liu, Chun Mei; Xu, Chao; Duan, Man Yi

    2015-10-01

    SnS has potential technical applications, but many of its properties are still not well studied. In this work, the structural, thermodynamic, elastic, and electronic properties of α-SnS have been investigated by the plane wave pseudo-potential density functional theory with the framework of generalised gradient approximation. The calculated pressure-dependent lattice parameters agree well with the available experimental data. Our thermodynamic properties of α-SnS, including heat capacity CP , entropy S, and Gibbs free energy relation of -(GT -H0) curves, show similar growth trends as the experimental data. At T=298.15 K, our CP =52.31 J/mol·K, S=78.93 J/mol·K, and -(GT -H0)=12.03 J/mol all agree very well with experimental data CP =48.77 J/mol·K and 49.25 J/mol·K, S=76.78 J/mol·K, and -(GT -H0)=12.38 J/mol. The elastic constants, together with other elastic properties, are also computed. The anisotropy analyses indicate obvious elastic anisotropy for α-SnS along different symmetry planes and axes. Moreover, calculations demonstrate that α-SnS is an indirect gap semiconductor, and it transforms to semimetal with pressure increasing up to 10.2 GPa. Combined with the density of states, the characters of the band structure have been analysed in detail.

  11. Method for accurate quantitation of background tissue optical properties in the presence of emission from a strong fluorescence marker

    NASA Astrophysics Data System (ADS)

    Bravo, Jaime; Davis, Scott C.; Roberts, David W.; Paulsen, Keith D.; Kanick, Stephen C.

    2015-03-01

    Quantification of targeted fluorescence markers during neurosurgery has the potential to improve and standardize surgical distinction between normal and cancerous tissues. However, quantitative analysis of marker fluorescence is complicated by tissue background absorption and scattering properties. Correction algorithms that transform raw fluorescence intensity into quantitative units, independent of absorption and scattering, require a paired measurement of localized white light reflectance to provide estimates of the optical properties. This study focuses on the unique problem of developing a spectral analysis algorithm to extract tissue absorption and scattering properties from white light spectra that contain contributions from both elastically scattered photons and fluorescence emission from a strong fluorophore (i.e. fluorescein). A fiber-optic reflectance device was used to perform measurements in a small set of optical phantoms, constructed with Intralipid (1% lipid), whole blood (1% volume fraction) and fluorescein (0.16-10 μg/mL). Results show that the novel spectral analysis algorithm yields accurate estimates of tissue parameters independent of fluorescein concentration, with relative errors of blood volume fraction, blood oxygenation fraction (BOF), and the reduced scattering coefficient (at 521 nm) of <7%, <1%, and <22%, respectively. These data represent a first step towards quantification of fluorescein in tissue in vivo.

  12. Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces

    SciTech Connect

    Sega, Marcello; Jedlovszky, Pál

    2015-09-21

    Interfaces are ubiquitous objects, whose thermodynamic behavior we only recently started to understand at the microscopic detail. Here, we borrow concepts from the techniques of surface identification and intrinsic analysis, to provide a complementary point of view on the density, stress, energy, and free energy distribution across liquid (“soft”) interfaces by analyzing the respective contributions coming from successive layers.

  13. Einstein-Born-Infeld-massive gravity: adS-black hole solutions and their thermodynamical properties

    NASA Astrophysics Data System (ADS)

    Hendi, S. H.; Panah, B. Eslam; Panahiyan, S.

    2015-11-01

    In this paper, we study massive gravity in the presence of Born-Infeld nonlinear electrodynamics. First, we obtain metric function related to this gravity and investigate the geometry of the solutions and find that there is an essential singularity at the origin ( r = 0). It will be shown that due to contribution of the massive part, the number, type and place of horizons may be changed. Next, we calculate the conserved and thermodynamic quantities and check the validation of the first law of thermodynamics. We also investigate thermal stability of these black holes in context of canonical ensemble. It will be shown that number, type and place of phase transition points are functions of different parameters which lead to dependency of stability conditions to these parameters. Also, it will be shown how the behavior of temperature is modified due to extension of massive gravity and strong nonlinearity parameter. Next, critical behavior of the system in extended phase space by considering cosmological constant as pressure is investigated. A study regarding neutral Einstein-massive gravity in context of extended phase space is done. Geometrical approach is employed to study the thermodynamical behavior of the system in context of heat capacity and extended phase space. It will be shown that GTs, heat capacity and extended phase space have consistent results. Finally, critical behavior of the system is investigated through use of another method. It will be pointed out that the results of this method is in agreement with other methods and follow the concepts of ordinary thermodynamics.

  14. Thermodynamic bounds and general properties of optimal efficiency and power in linear responses.

    PubMed

    Jiang, Jian-Hua

    2014-10-01

    We study the optimal exergy efficiency and power for thermodynamic systems with an Onsager-type "current-force" relationship describing the linear response to external influences. We derive, in analytic forms, the maximum efficiency and optimal efficiency for maximum power for a thermodynamic machine described by a N×N symmetric Onsager matrix with arbitrary integer N. The figure of merit is expressed in terms of the largest eigenvalue of the "coupling matrix" which is solely determined by the Onsager matrix. Some simple but general relationships between the power and efficiency at the conditions for (i) maximum efficiency and (ii) optimal efficiency for maximum power are obtained. We show how the second law of thermodynamics bounds the optimal efficiency and the Onsager matrix and relate those bounds together. The maximum power theorem (Jacobi's Law) is generalized to all thermodynamic machines with a symmetric Onsager matrix in the linear-response regime. We also discuss systems with an asymmetric Onsager matrix (such as systems under magnetic field) for a particular situation and we show that the reversible limit of efficiency can be reached at finite output power. Cooperative effects are found to improve the figure of merit significantly in systems with multiply cross-correlated responses. Application to example systems demonstrates that the theory is helpful in guiding the search for high performance materials and structures in energy researches. PMID:25375457

  15. A modified method for accurate correlation between the craze density and the optomechanical properties of fibers using pluta microscope.

    PubMed

    Sokkar, T Z N; El-Farahaty, K A; El-Bakary, M A; Omar, E Z; Hamza, A A

    2016-05-01

    A modified method was suggested to improve the performance of the Pluta microscope in its nonduplicated mode in the calculation of the areal craze density especially, for relatively low draw ratio (low areal craze density). This method decreases the error that is resulted from the similarity between the formed crazes and the dark fringes of the interference pattern. Furthermore, an accurate method to calculate the birefringence and the orientation function of the drawn fibers via nonduplicated Pluta polarizing interference microscope for high areal craze density (high draw ratio) was suggested. The advantage of the suggested method is to relate the optomechanical properties of the tested fiber with the areal craze density, for the same region of the fiber material. Microsc. Res. Tech. 79:422-430, 2016. © 2016 Wiley Periodicals, Inc. PMID:26920339

  16. Thermodynamic properties of hydrogen-water adsorption at terraces and steps of Pt(111) vicinal surface electrodes

    NASA Astrophysics Data System (ADS)

    Gómez-Marín, Ana M.; Feliu, Juan M.

    2016-04-01

    In this work, the effect of temperature on the adsorption states of Pt(111) vicinal surface electrodes in perchloric acid is studied through a thermodynamic analysis. The method allows calculating thermodynamic properties of the interface. In this framework, the concept of the generalized isotherm and the statistical thermodynamics description are applied to calculate formal entropies, enthalpies and Gibbs energies, ΔGbari0, of the adsorption processes at two-dimensional terraces and one-dimensional steps. These values are compared with data from literature. Additionally, the effect of the step density on ΔGbari0 and on the lateral interactions between adsorbed species, ωij, at terraces and steps is also determined. Calculated ΔGbari0, entropies and enthalpies are almost temperature-independent, especially at steps, but they depend on the step orientation. In contrast, ΔGbari0 and ωij at terraces depend on the step density, following a linear tendency for terrace lengths larger than 5 atoms. However, while ΔGbari0 increases with the step density, ωij decreases. Results were explained by considering the modification in the energetic surface balance by hydrogen, Hads, and water, H2Oads, co-adsorption on the electrode, which in turn determines the whole adsorption processes on terraces and steps.

  17. First-principles investigations on the elastic and thermodynamic properties of cubic ZrO2 under high pressure

    NASA Astrophysics Data System (ADS)

    Wei, Ning; Zhang, Xiaoli; Zhang, Chuanguo; Hou, Songjun; Zeng, Z.

    2015-10-01

    We have investigated the elastic and thermodynamic properties of ZrO2 under pressure up to 120 Gpa by the plane wave pseudopotential density functional theory with the generalized gradient approximation (GGA) method. The elastic constants of ZrO2 are calculated and meet the generalized stability criteria, suggesting that ZrO2 is mechanically stable within this pressure range. The pressure effects on the elastic properties reveal that the elastic modulus B, shear modulus G and Young's modulus Y increase linearly with the pressure increasing, implying that the resistance to deformation is enhanced. In addition, by analyzing the Poisson's ratio ν and the value of B/G, we notice that ZrO2 is regarded as being a ductile material under high pressure and the ductility can be improved by the pressure increasing. Then, we employ the quasi-harmonic Debye model considering the phononic effects to obtain the thermodynamic properties of ZrO2. Debye temperature ΘD, thermal expansion coefficient α, heat capacity Cp and Grüneisen parameter γ are systematically explored at pressure of 0-80 Gpa and temperature of 0-1000 K. Our results have provided fundamental facts and evidences for further experimental and theoretical researches.

  18. Equation of State for the Thermodynamic Properties of 1,1,2,2,3-Pentafluoropropane (R-245ca)

    NASA Astrophysics Data System (ADS)

    Zhou, Yong; Lemmon, Eric W.

    2016-03-01

    An equation of state for the calculation of the thermodynamic properties of 1,1,2,2,3-pentafluoropropane (R-245ca), which is a hydrofluorocarbon refrigerant, is presented. The equation of state (EOS) is expressed in terms of the Helmholtz energy as a function of temperature and density, and can calculate all thermodynamic properties through the use of derivatives of the Helmholtz energy. The equation is valid for all liquid, vapor, and supercritical states of the fluid, and is valid from the triple point to 450 K, with pressures up to 10 MPa. Comparisons to experimental data are given to verify the stated uncertainties in the EOS. The estimated uncertainty for density is 0.1 % in the liquid phase between 243 K and 373 K with pressures up to 6.5 MPa; the uncertainties increase outside this range, and are unknown. The uncertainty in vapor-phase speed of sound is 0.1 %. The uncertainty in vapor pressure is 0.2 % between 270 K and 393 K. The uncertainties in other regions and properties are unknown due to a lack of experimental data.

  19. The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation

    NASA Astrophysics Data System (ADS)

    Wei, Ning; Wang, Xuefei; Zuo, Xuzhong

    2016-06-01

    The mechanical and thermodynamic properties of ZrAl2 alloy under high pressure are investigated by first-principles based on the density functional theory. Due to all the elastic constants of ZrAl2 alloy satisfy generalized stabilities criteria, ZrAl2 is mechanically stable under pressure up to 100GPa. By analyzing the value of B/G and Poisson’s ratio ν which are correlated with the ductility and brittleness of material, we found that ZrAl2 belongs to brittle material at pressure of 0-70GPa and will change from brittleness to ductility at 70GPa. Combining with high bulk modulus B and shear modulus G, the mechanical of properties will be improved under high pressure. Moreover, the thermodynamic properties, such as the Debye temperature ΘD, heat capacity Cp and thermal expansion α, are discussed using the quasi-harmonic Debye model. We noted that the Debye temperature ΘD is mainly dependent on the pressure and the effect of temperature on the heat capacity Cp is more important than the applied pressure.

  20. Amylose Phase Composition As Analyzed By FTIR In A Temperature Ramp: Influence Of Short Range Order On The Thermodynamic Properties

    NASA Astrophysics Data System (ADS)

    Bernazzani, Paul; Delmas, Genevieve

    1998-03-01

    Amylose, a major component of starch, is one of the most important biopolymers, being mainly associated with the pharmacological and food industries. Although widely studied, a complete control and understanding of the physical properties of amylose is still lacking. It is well known that structure and phase transition are important aspects of the functionality of biopolymers since they influence physical attributes such as appearance, digestibility, water holding capacity, etc. In the past, we have studied polyethylene phase composition by DSC in a very slow temperature (T) ramp (1K/h) and have demonstrated the presence and importance of short-range order on the polymer and its characteristics. In this study, we evaluated the phase composition of potato amylose and associated the thermodynamic properties with the presence of short-range order. Two methods were correlated, DSC (in a 1K/h T-ramp) and FTIR as a function of temperature, also in a 1K/h T-ramp. The effects of the various phases on thermodynamic properties such as gelation and enzyme or chemical resistance are discussed.