JOURNAL OF CHEMICAL ENGINEERING OF JAPAN
Print ISSN : 0021-9592
Physical Properties and Physical Chemistry
Intra- and Inter-Molecular Potential Parameters for Molecular Dynamics Simulation of Benzene and Cyclohexane Mixture
Hidenori HigashiYasufumi MiyakeKazuhiro TamuraTakafumi SetoYoshio Otani
Author information
JOURNALS RESTRICTED ACCESS

2014 Volume 47 Issue 12 Pages 849-854

Details
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.

Information related to the author
© 2014 The Society of Chemical Engineers, Japan
Previous article Next article
feedback
Top