期刊
MOLECULAR PHYSICS
卷 109, 期 1, 页码 123-132出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2010.520041
关键词
virial equation of state; soft sphere; Mayer sampling Monte Carlo; transition properties; Pade approximation
Virial coefficients up to B-8 are calculated for the soft-sphere model, phi = epsilon(sigma/r)(n) with exponents n 12, 9 and 6. It is demonstrated that for n 12, the virial series truncated at B8 describes well the equation of state (EOS) of the fluid phase up to the freezing density, while for n 9 and 6 the series departs from the correct behaviour for densities of 75% and 18% of the freezing density, respectively. For these cases Pade approximants provide a much improved description of the equation of state at high density. The EOS for these different exponent-n values are further improved by a one-parameter fit of each to corresponding simulation data, using a form consistent with the known virial coefficients. Fluid-solid coexistence properties are evaluated and the results are in reasonably good agreement with the more-recent literature values.
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