Towards an anisotropic bead-spring model for ribbonlike polymers: Monte Carlo simulations of liquid benzene

Abstract

We present a Monte Carlo study for liquid benzene in the NVT ensemble. The benzene pair potential is described by an anisotropic Gay–Berne model fitted to ab initio interaction energies of the benzene dimer. We investigated the density and structure of liquid benzene at room temperature through the calculation of the carbon–carbon and molecular center–center radial distribution functions as well as the angular-radial distribution function. The simulated results are compared to experimental data and previous theoretical investigations.