Eighth to sixteenth virial coefficients of the Lennard-Jones model

We calculated virial coefficients BN, 8 ≤ N ≤ 16, of the Lennard-Jones (LJ) model using both the Mayer-sampling Monte Carlo method and direct generation of configurations, with Wheatley's algorithm for summation of clusters. For N = 8, 24 values are reported, and for N = 9, 12 values are report...

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Veröffentlicht in:The Journal of chemical physics 2015-07, Vol.143 (4), p.044504-044504
Hauptverfasser: Feng, Chao, Schultz, Andrew J, Chaudhary, Vipin, Kofke, David A
Format: Artikel
Sprache:eng
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Zusammenfassung:We calculated virial coefficients BN, 8 ≤ N ≤ 16, of the Lennard-Jones (LJ) model using both the Mayer-sampling Monte Carlo method and direct generation of configurations, with Wheatley's algorithm for summation of clusters. For N = 8, 24 values are reported, and for N = 9, 12 values are reported, both for temperatures T in the range 0.6 ≤ T ≤ 40.0 (in LJ units). For each N in 10 ≤ N ≤ 16, one to four values are reported for 0.6 ≤ T ≤ 0.9. An approximate functional form for the temperature dependence of BN was developed, and fits of LJ BN(T) based on this form are presented for each coefficient, 4 ≤ N ≤ 9, using new and previously reported data.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4927339