Molecular dynamics simulation of liquid–solid phase transition of cyclohexane. I

Abstract

Molecular dynamics simulations for the six-center Lennard-Jones model of C6H12 are reported. The potential parameters have been adjusted to fit cyclohexane properties along the saturated vapor pressure curve. The behavior of cyclohexane molecules in the bulk liquid and in the plastic crystal state is studied. Satisfactory agreements between experimental data and calculated heat capacities, diffusion coefficients, rotational and angular velocity relaxation times, as well as radial distribution functions, are reported.