Intra- and Inter-Molecular Potential Parameters for Molecular Dynamics Simulation of Benzene and Cyclohexane Mixture

Abstract

Intra- and inter-molecular potential parameters have been newly derived to calculate the density and the self-diffusion coefficients of benzene, cyclohexane and their mixtures by molecular dynamics (MD) simulation using a six-center Lennard–Jones model. First, the validity of new parameters was examined in comparison with the reference experimental densities of pure components. Then, these parameters were adopted to the simulation of a benzene and cyclohexane mixture. Since simple combining rules (Lorentz–Berthelot) underestimated the density of the mixture, a concentration–dependent interaction parameter was newly introduced to predict the density of the mixture. The agreement between the experimental data and the simulated self-diffusion coefficients of benzene and cyclohexane in their mixture were improved by introducing the concentration–dependent interaction parameter.