Computer simulation studies of hard body fluid mixtures II

Abstract

Four different equimolar binary mixtures of hard nonlinear triatomic molecules with heteronuclear dumbbells and linear symmetric triatomics, respectively, have been studied by Monte Carlo simulation using an NPT ensemble. Average site-site correlation functions and the equation of state have been evaluated and the assumption of ideal mixing has been tested. It is shown that both the ideal mixing assumption and Boublik-Nezbeda equation of state are very accurate for all four studied mixtures. Great attention has also been paid to the error analysis and a method to estimate a priori the errors of the simulation is proposed.