Computer simulation studies of molecular fluid mixtures

Abstract

The average site-site correlation functions, G αβ, and site-centred spherical harmonic expansion coefficients, G αβ,100, of heteronuclear hard dumbells and linear symmetric fused-hard-sphere triatomics, and of equimolar mixtures of these fluids with hard spheres and with each other have been calculated by means of the Monte Carlo simulation method. The pressure of the systems have been evaluated using the contact values of G αβ and G αβ,100, and compared with a semi-empirical equation of state of Boublik and Nezbeda, and with results obtained from Amagat's law. It is demonstrated that molecular shape has a considerable effect on the mixture properties, and that the assumption of ideal volumetric mixing (i.e. zero excess volume) is very accurate.