The hypervolume Monte Carlo method at constant pressure applied to liquid methyl chloride

Abstract

The hypervolume Monte Carlo (HVMC) in the isoenthalpic–isobaric ensemble (NpH), recently proposed by Fernandes and Freitas [1] has been applied to a molecular system. Thermal and structural properties as well as speed distribution functions of the liquid methyl chloride, obtained in a series of thermodynamics states, have been compared with NpT molecular dynamics (MD) [2,3] and some experimental results [4]. The agreement between the calculated and experimental densities is fairly good and the comparison with molecular dynamics results is excellent.