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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3

Evolution of the Thermodynamic Properties of Clusters of Galaxies out to Redshift of 1.8

The thermodynamic properties of the hot plasma in galaxy clusters retains information on the processes leading to the formation and evolution of the gas in their deep, dark matter potential wells. These processes are dictated not only by gravity but also by gas physics, e.g. AGN feedback and turbulence. In this work, we study the thermodynamic properties, e.g. density, temperature, pressure, and entropy, of the most massive and the most distant ($z > 1.2$) SPT-selected clusters, and compare them with those of the nearby clusters ($z<0.1$) to constrain their evolution as a function of time and radius. We find that thermodynamic properties in the outskirts of high redshift clusters are remarkably similar to the low redshift clusters, and their evolution follows the prediction of the self-similar model. Their intrinsic scatter is larger, indicating that the physical properties that lead to the formation and virialization of cluster outskirts show evolving variance. On the other hand, thermodynamic properties in the cluster cores deviates significantly from self-similarity indicating that the processes that regulate the core are already in place in these very high redshift clusters. This result is supported by the unevolving physical scatter of all thermodynamic quantities in cluster cores.

79 ASTRONOMY AND ASTROPHYSICS↗

Thermodynamic Properties of Strontium-Lead Alloys Determined by Electromotive Force Measurements

The thermodynamic properties of Sr-Pb alloys were determined by electromotive force (emf) measurements. A Sr(s)|CaF 2 -SrF 2 |Sr(in Pb) electrochemical cell was used to measure emf values at 773–1073 K for Sr-Pb alloys at mole fractions x Sr = 0.07–0.59. These emf measurements were used to determine thermodynamic properties of Sr-Pb alloys, including activity, partial molar entropy, and partial molar enthalpy. At 873 K, activity values of Sr in Pb were as low as a Sr = 1.72 &#x00d7; 10 –9 at mole fraction x Sr = 0.07, implying strong atomic interactions between Sr and Pb. Phase transition temperatures of Sr-Pb alloys, observed during emf measurements, were corroborated by thermal analysis (0.07 ≤ x Sr ≤ 0.34) by differential scanning calorimetry (DSC), and the phase constituents of Sr-Pb alloys (0.07 ≤ x Sr ≤ 0.75) were characterized using X-ray diffraction (XRD). Experimentally-determined thermodynamic properties were compared to the assessed thermodynamic properties of the Sr-Pb system, confirming the phase transition temperatures and highlighting discrepancies in solution properties (activity and excess Gibbs energy).

36 MATERIALS SCIENCE↗

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

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.

Seigle, L. L.↗

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

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

36 MATERIALS SCIENCE↗

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

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.

Nguyen, Huy H.↗

Thermodynamic properties of hydrogen-helium plasmas

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.

Nelson, H. F.↗

Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regions

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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0<P<9 GPa and the temperature range 0<T<300 K. - Highlights: • Full relativistic band structure of LaPtIn and CePtIn. • Fermi surface of LaPtIn, LaPtInH, CePtIn, CePtInH. • Effect of hydrogenation on the electronic structure of LaPtIn and CePtIn. • Thermodynamic properties in the quasi-harmonic Debye-Grüneisen model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ab initio studies on structural and thermodynamic properties of magnetic Fe

The present work systematically investigates the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe, i.e., FCC, BCC, and HCP, with the ab initio approach, considering various magnetic configurations. In general, the calculated energy vs. volume curves and phonon spectra agree well with previous calculations and the experimental data. In addition, their thermodynamic properties are estimated by the quasiharmonic approximation (QHA). Specifically, a superposition approach based on the latest Zentropy theory was utilized to predict magnetic transition temperatures and thermodynamic properties of pure Fe. With the ensemble of the partition function considering the multiplicity of each magnetic microstate, the current work successfully reproduced the Curie/Néel temperature and the Schottky anomaly of heat capacity in FCC, BCC, and HCP Fe purely based on the ab initio input, which exhibits good agreement with the experimental data and CALPHAD modeling.

36 MATERIALS SCIENCE↗

Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra

The thermodynamic properties of hexagonal-close-packed iron (ε–Fe) are essential for investigating the internal structure and dynamic properties of planetary cores. Despite their importance to planetary sciences, experimental investigations of ε–Fe at relevant conditions are still challenging. Therefore, ab initio calculations are crucial to elucidating the thermodynamic properties of this system. Here, we use a free energy calculation scheme based on the phonon gas model compatible with temperature-dependent phonon frequencies. We investigate the effects of electronic thermal excitations, which introduces a temperature dependence on phonon frequencies, and the implication for the thermodynamic properties of ε–Fe at extreme pressure (P) and temperature (T) conditions. We disregard phonon-phonon interactions, i.e., anharmonicity and their effect on phonon frequencies. Nevertheless, the current scheme is also applicable to T -dependent anharmonic frequencies. We conclude that the impact of thermal electronic excitations on vibrational properties is not significant up to ~4000 K at 200 GPa but should not be ignored at higher temperatures or pressures. However, the static free energy F st must always include the effect of thermal excitation fully in a continuum of T. Furthermore, our results for isentropic equations of state show good agreement with data from recent ramp compression experiments up to 1400 GPa conducted at the National Ignition Facility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Thermodynamical properties of liquid lanthanides-A variational approach

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.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hydrothermal solution calorimetry in acidic aqueous solutions and revisiting the standard partial molal thermodynamic properties of Nd 3+ from 25 to 300 °C

The mobility of rare earth elements (REE) can be predicted in aqueous fluids using geochemical modeling but the accuracy of these models strongly depends on the availability of robust thermodynamic properties for the REE aqueous species. The REE 3+ aqua ions are important in the derivation of the formation constants of all the major REE complexes including the chloride, sulfate, and fluoride species which predominate in many hydrothermal-magmatic systems. However, the thermodynamic properties of the REE 3+ aqua ions are still commonly derived from the Helgeson-Kirkham-Flowers (HKF) equation of state parameters tabulated several decades ago. The standard state thermodynamic properties at reference conditions (25 °C and 1bar) and their extrapolations to high temperature need to be verified, if not revised, based on hydrothermal experiments. In this study, the enthalpy of solution was measured for synthetic Nd hydroxide from 25 to 150 ºC to retrieve the standard partial molal thermodynamic properties of Nd 3+ as a function of temperature. The experiments were conducted in aqueous perchloric acid based solutions with starting pH of 2 and varying ionic strength (0.01 to 0.09 mol/kg NaClO 4 ). The standard partial molal enthalpy of formation (Δ f H°) of Nd 3+ derived from the experimental study displays differences of up to 10 kJ/mol compared to the enthalpy values derived from the HKF equation of state in the studied temperature range. These inaccuracies are resolved by adjusting the standard partial molal Gibbs energy of formation (Δ f G°) of Nd 3+ at 25 °C and 1 bar from -672.0 to -679.7 kJ/mol. The heat capacity function (C p °) derived between 25 and 150 ºC can be described by: C p ° = a 0 + a 1 ·T + a 2 ·T -2 , with a 0 = 1256, a 1 = -2.68, a 2 = -55.56·10 6 and T in Kelvin. A set of recommended thermodynamic properties is provided for the Nd 3+ aqua ions and corrections are provided for the chloride and fluoride species to remain internally consistent with the experimentally derived properties. These results allow predicting accurately the solubility of monazite between 25 and 300 ºC. Before these corrections, the properties for the Nd 3+ aqua ions derived from the HKF parameters resulted in up to ~1.5 orders of magnitude lower monazite solubility than determined experimentally. Here, a revision of the REE +3 aqua ions properties is necessary to accurately predict the mobility of REE in hydrothermal acidic solutions.

58 GEOSCIENCES↗

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

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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fluids confined in wedges and by edges: Virial series for the line-thermodynamic properties of hard spheres

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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermodynamic properties of a hard/soft-magnetic bilayer model

A model for describing the thermodynamic properties of a hard/soft-magnetic bilayer is proposed and thoroughly studied using the Monte Carlo method. Temperature dependences of the heat capacity, total magnetization, magnetizations of the hard- and soft-magnetic layers, total magnetic susceptibility, and susceptibilities of the hard- and soft-magnetic layers have been calculated by this method in the framework of the proposed model. The obtained temperature dependences of the heat capacity and magnetic susceptibility display double maxima that result from the two phase transitions that take place in the system. The influence of system dimensions on the thermodynamic properties of the model has been considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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

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.

Thermodynamic properties↗