On the calculation of dielectric properties from computer simulations

Abstract

We report a reaction field calculation for Stockmayer particles at reduced density ϱ ∗ = 0.8 , reduced temperature T ∗ = 1.35 and reduced dipole moment μ ∗ = 1.64 using a relatively large cutoff distance for the dipolar interaction. The dipole-dipole correlation function is compared with corresponding simulations using truly periodic boundary conditions. The mean square fluctuation of the total dipole moment are shown to exhibit a long period oscillation, precluding a determination of the dielectric constant with an accuracy better than 15%, in a Monte-Carlo calculation of the order of 5 × 10 6 configurations.