New aspects in the simulation and behaviour of polar molecular fluids

Abstract

A Monte Carlo computer simulation study of a simple model for dipolar molecular fluids is reported. Long-range interactions are treated by the Reaction Field method. A detailed investigation of the density dependence of dielectric, structural and thermodynamic properties is presented. At moderately high densities the dielectric constant is found to exhibit a clear maximum. Special attention has also been addressed to the influence of sample size and cutoff radius on dielectric properties; unlike the case of dipolar hard sphere fluids, such properties are rather sensitive to changes in the sample size, whereas the cutoff radius seemingly plays a minor role.