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JOURNAL OF CHEMICAL ENGINEERING OF JAPAN
Vol. 47 (2014) No. 12 p. 849-854

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http://doi.org/10.1252/jcej.14we127

Physical Properties and Physical Chemistry

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.

Copyright © 2014 The Society of Chemical Engineers, Japan

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