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  • 1
    Electronic Resource
    Electronic Resource
    Solubility of hydrogen-helium mixtures in fluid phases to 1 GPa (1983)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 87 (1983), S. 2846-2852 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100238a029
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  • 2
    Electronic Resource
    Electronic Resource
    Chemical equilibrium calculations on the molecular-to-nonmolecular transition of shock compressed liquid nitrogen (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 4972-4981 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Chemical equilibrium calculations are reported on the dissociation of shock-compressed liquid nitrogen to infer the monatomic nitrogen–nitrogen potential in the condensed dissociated phase at high temperature. The analysis suggests that two types of interatomic potentials with very different physical characteristics can about equally describe experimental shock-wave data. The two differ in the interatomic potential parameter α, characterizing the stiffness of the exponential repulsion, and the parameter ε which scales the repulsive and attractive interactions. The first type, with a large α and a small ε, produces a continuous shock dissociation without thermodynamic phase change, and the second, with a small α and a large ε, predicts that the shock dissociation can accompany a first-order phase change. The predicted first-order phase change is new and similar to a theoretically predicted plasma phase transition. The calculation suggests that the transition in nitrogen at high compression may be associated with a physical change at the atomistic level from a van der Waals-type to a much stronger (metallic, semimetallic, or covalentlike) interaction. The implications in interpreting shock-wave data and possible future experiments to distinguish the two potentials are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456566
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  • 3
    Electronic Resource
    Electronic Resource
    Hard-sphere radial distribution functions for face-centered cubic and hexagonal close-packed phases: Representation and use in a solid-state perturbation theory (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7548-7561 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The hard-sphere radial distribution functions, gHS(r/d,η), for the face-centered cubic and hexagonal close-packed phases have been computed by the Monte Carlo method at nine values of the packing fraction, η[=(π/6)ρd3], ranging from 4% below the melting density to 99% of the close-packed density. The Monte Carlo data are used to improve available analytic expressions for gHS(r/d,η). By utilizing the new gHS(r/d,η) in the Henderson and Grundke method [J. Chem. Phys. 63, 601 (1975)], we next derive an expression for yHS(r/d,η) [=gHS(r/d)exp{βVHS(r)}] inside the hard-sphere diameter, d. These expressions are employed in a solid-state perturbation theory [J. Chem. Phys. 84, 4547 (1986)] to compute solid-state and melting properties of the Lennard-Jones and inverse-power potentials. Results are in close agreement with Monte Carlo and lattice-dynamics calculations performed in this and previous work. The new gHS(r/d,η) shows a reasonable thermodynamic consistency as required by the Ornstein–Zernike relation. As an application, we have constructed a high-pressure phase diagram for a truncated Lennard-Jones potential. From this study, we conclude that the new gHS(r/d,η) is an improvement over available expressions and that it is useful for solid-state calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461381
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  • 4
    Electronic Resource
    Electronic Resource
    High-pressure equations of state of krypton and xenon by a statistical mechanical theory (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3133-3147 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present statistical mechanical calculations for krypton and xenon, employing accurate pair potentials with and without condensed-phase modifications. A unique feature of the present work is that solid- and fluid-phase thermodynamic properties are both computed within a single framework, using our recently developed hard-sphere perturbation theory. Results are applied to analyze experimental fluid, solid, and fluid–solid transition data, ranging up to 2×106 atmospheres at several temperatures. Effective pair potentials for both krypton and xenon, inferred from the analysis, contain short- and long-range modifications to the pair potential of Aziz and Slaman. The long-range correction is repulsive and originates from the well-known Axilrod–Teller three-body potential, while the short-range correction is attractive and is needed for describing high-compression data. Experimental isotherms above 50 GPa for xenon require a further softening of the short-range repulsion from Barker's correction (obtained from experimental data below 50 GPa). Implications of the short-range correction and its possible relation to many-body forces are discussed. Additional tests of the present rare-gas calculations against available computer simulations and Monte Carlo and lattice-dynamics calculations carried out in this work show satisfactory agreement. Computation of solid–fluid transition properties shows that the Axilrod–Teller three-body potential must be included to obtain reliable agreement with experimental melting and freezing data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456935
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  • 5
    Electronic Resource
    Electronic Resource
    A variational theory of classical solids (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2985-2991 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a variational theory of classical solids based on an inverse 12th-power repulsive reference system. The reference system is in turn represented by a hard-sphere system and an analytic term which is similar to the term accounting for the softness of the inverse 12th-power repulsion in Ross's variational theory of fluids. Thermodynamic properties of the Lennard-Jones, exponential-six, and inverse nth-power repulsive (n=4, 6, and 9) systems are calculated for a face-centered cubic phase. At densities slightly above the melting lines to densities where atomic vibrations are nearly harmonic, calculated results are in close agreement with Monte Carlo data performed in this and previous work. For a hexagonal close-packed phase, lattice dynamics calculations are carried out to show that the present variational theory gives reliable results, just as it does for the fcc phase. Comparisons with results from our recent solid-state perturbation theory are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465205
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  • 6
    Electronic Resource
    Electronic Resource
    Phase diagram of a Lennard-Jones solid (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 9917-9919 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A phase diagram of a Lennard-Jones solid at kT/ε≥0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465389
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  • 7
    Electronic Resource
    Electronic Resource
    Entropy of melting: Its effect on the liquid-liquid phase change of carbon (1995)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 77 (1995), S. 4804-4806 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Graphite melting experiments reported recently suggest that the enthalpy of melting of graphite decreases slowly and linearly with pressure, unlike our previous suggestion, which included a liquid-liquid phase change like those observed in other systems. We have investigated the possibility that this smooth pressure dependence could eliminate the liquid-liquid phase change. Our analysis shows that the available experimental enthalpies of melting cannot rule out such a phase change. An accurate determination of the (P,T) melting line curvature can shed light on the presence or absence of such a phase change. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.359400
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  • 8
    Electronic Resource
    Electronic Resource
    Properties of carbon clusters in TNT detonation products: Graphite-diamond transition (1987)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 62 (1987), S. 1761-1767 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The thermodynamic properties of condensed carbon in the detonation products of TNT have been analyzed with a statistical mechanical model. The calculations show that the heat of formation of diamondlike particles in detonation products is increased by 1–2 kcal/mol (0.04–0.08 eV), relative to that of the graphitic or carbynelike low-pressure phase. The density of the low-pressure phase also appears to be about 10% higher than that of graphite. The short condensation times of 10−7–10−8 s suggest carbon clusters with a high surface energy. The heat of formation indicates cluster sizes of about 100 A(ring).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.339575
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  • 9
    Electronic Resource
    Electronic Resource
    New integral equation for simple fluids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3629-3635 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new integral equation for the radial distribution function of classical fluids. It employs the bridge function for a short-range repulsive reference system which was used earlier in our dense fluid perturbation theory. The bridge function is evaluated using Ballone et al.'s closure relation. Applications of the integral equation to the Lennard-Jones and inverse nth-power (n=12, 9, 6, and 4) repulsive systems show that it can predict thermodynamic and structural properties in close agreement with results from computer simulations and the reference-hypernetted-chain equation. We also discuss thermodynamic consistency tests on the new equation and comparisons with the integral equations of Rogers and Young and of Zerah and Hansen. The present equation has no parameter to adjust. This unique feature offers a significant advantage as it eliminates a time-consuming search to optimize such parameters appearing in other theories. It permits practical applications needing complex intermolecular potentials and for multicomponent systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470688
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  • 10
    Electronic Resource
    Electronic Resource
    Applications of the perturbative hypernetted-chain equation to the one-component plasma and the one-component charged hard-sphere systems (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9370-9378 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The perturbative hypernetted-chain (PHNC) equation developed recently has been applied to the one-component plasma (OCP) and the one-component charged hard-sphere (OCCHS) systems in a uniform compensating background. Computed thermodynamic properties and pair correlation functions show that the PHNC gives excellent agreement with computer simulations and that it is as accurate as (or, in some cases, superior to) the reference-hypernetted chain and the hypernetted-chain-mean spherical equations, representing the two best currently available theories. The PHNC also predicts the OCP screening function at short range in close agreement with computer simulations and is superior to other theoretical results. Reliability of the radial distribution function at the hard-sphere contact distance for the OCCHS is also discussed. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469997
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