Abstract
Virial coefficients up to B8 are calculated for the soft-sphere model, φ = ε(σ/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 Padé 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.
| Original language | English |
|---|---|
| Pages (from-to) | 123-132 |
| Number of pages | 10 |
| Journal | Molecular Physics |
| Volume | 109 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 10 2011 |
Keywords
- Mayer sampling Monte Carlo
- Padé approximation
- soft sphere
- transition properties
- virial equation of state
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