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

Intra- and inter-molecular potential parameters have been newly derived to calculate the density and the self-diffusion coeffcients 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 coeffcients of benzene and cyclohexane in their mixture were improved by introducing the concentration–dependent interaction parameter.