Computer simulation of benzene using the modified gaussian overlap and six-site potentials

Abstract

Molecular dynamics simulations have been performed to study the modelling of saturated liquid benzene using the modified gaussian overlap and the six-site pair potentials. Zero-pressure densities and internal energies in the simulated liquids have been obtained for these model potentials and compared with the experimental data for saturated liquid benzene. Inclusion of a quadrupole moment in the potentials is shown to be important in order to utilize these for modelling thermodynamic properties of liquid benzene. It is also shown that a form of the modified gaussian overlap potential predicts the thermodynamic properties of benzene well and future implications of this are discussed.