Abstract:By adopting the isothermal-isochoric ensemble instead of the isothermal-isobaric one, the density of the modified Lennard-Jones system could be specified unambiguously even under extremely low-pressure conditions. The Gibbs free energy of the gaseous state could thereby be calculated with sufficient accuracy. For practical applications of the free energy, the lowest correction in the virial expansion was found to be sufficient under pressure conditions below 0:001= 3 , where and are the energy and length param… Show more
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