Virial coefficients of Lennard-Jones mixtures

Andrew J. Schultz, David A. Kofke
2009 Journal of Chemical Physics  
We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones ͑LJ͒ mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T = 0.6 to T = 10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures is studied using the virial equation of state ͑VEOS͒ with the calculated coefficients, with
more » ... lar focus on characterizing the vapor-liquid critical behavior of the mixtures. For three of the mixtures, vapor-liquid coexistence and critical data are available for comparison at only one temperature, while for the fourth we can compare to a critical line. We find that the VEOS provides a useful indication of the presence and location of critical behavior, although in some situations we find need to consider "near-miss" critical behavior, where the classical conditions of criticality are nearly but not exactly satisfied.
doi:10.1063/1.3148379 pmid:19530759 fatcat:knucceogtnhllhn3elehfm2vzu