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Issue 1, 2010
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Virial coefficients and equation of state of the penetrable sphere model

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Abstract

We study the penetrable sphere (alias square mound) model in the fluid phase by means of the virial expansion, molecular dynamics simulations, and Ornstein–Zernike integral equation. The virial coefficients up to B8 are expressed as polynomials in the Boltzmann factor with the coefficients calculated by a Monte Carlo integration. New data for pressure and internal energy are obtained by molecular dynamics simulations with attention paid to finite-size errors and properties of the Andersen thermostat. The data and virial coefficients are correlated by a formula for the Helmholtz free energy. We also propose a new closure for the Ornstein–Zernike equation and test several other closures.

Graphical abstract: Virial coefficients and equation of state of the penetrable sphere model

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Publication details

The article was received on 20 Aug 2009, accepted on 01 Oct 2009 and first published on 07 Nov 2009


Article type: Paper
DOI: 10.1039/B917204A
Phys. Chem. Chem. Phys., 2010,12, 254-262

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    Virial coefficients and equation of state of the penetrable sphere model

    L. Viererblová, J. Kolafa, S. Labík and A. Malijevský, Phys. Chem. Chem. Phys., 2010, 12, 254
    DOI: 10.1039/B917204A

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