화학공학소재연구정보센터
Journal of Chemical Engineering of Japan, Vol.47, No.12, 849-854, 2014
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.