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  • 1
    Electronic Resource
    Electronic Resource
    A perturbation theory of classical equilibrium fluids (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 414-423 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new perturbation theory which is reliable over a wide fluid region is presented. The new theory reduces to the theory of Weeks, Chandler, and Anderson at densities near or below the triple point density of a simple fluid but it can also accurately predict thermodynamic properties at higher densities near the freezing line of the fluid. This is done by employing an optimized reference potential whose repulsive range decreases with increase in density. Thermodynamic properties for Lennard-Jones, exponential-6, and inverse nth-power (n=12, 9, 6, and 4) potentials have been calculated from the new theory. Comparison of the calculated data with available Monte Carlo simulations and additional simulations carried out in this work shows that the theory gives excellent thermodynamic results for these systems. The present theory also gives a physically reasonable hard-sphere diameter over the entire fluid range.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448762
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    Paper (German National Licenses)
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  • 2
    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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  • 3
    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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  • 4
    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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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    A perturbation theory of classical solids (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 4547-4557 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have developed a new perturbation theory that extends our earlier perturbation theory of fluids to solids and that is reliable over a wide solid region. Characteristic features of this new theory are the use of an optimized reference potential whose repulsive range shrinks with density and its ability to deal with both harmonic and anharmonic thermodynamic properties on equal footing. Thermodynamic properties of face-centered-cubic crystals are computed from the new theory for the Lennard-Jones system, the exponential-6 system, and the inverse nth-power (n=12, 9, 6, and 4) systems. Monte Carlo simulations are also performed to supplement available data. A comparison of theory and computer simulation shows excellent agreement, except for the softest repulsive system (n=4). The agreement extends from an anharmonic region near the melting line to a harmonic region, where the hard-sphere reference system achieves close to 92% of the close-packed density. Beyond this region errors in the analytic fits to the hard-sphere radial distribution functions used in this work make an accurate test of the new theory difficult. Since the present formulation is the same for both solid and fluid phases, we used the theory to compute the melting and freezing data of the aforementioned model systems. Agreement with the corresponding Monte Carlo data is satisfactory. Comparison with other theoretical models of solids is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450027
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    Paper (German National Licenses)
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