Journal of Chemical Physics, Vol.119, No.5, 2903-2907, 2003
Towards an anisotropic bead-spring model for ribbonlike polymers: Monte Carlo simulations of liquid benzene
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. (C) 2003 American Institute of Physics.