Molecular dynamics calculation of the transport coefficients of liquid benzene+cyclohexane mixtures using six-center Lennard-Jones potentials

Abstract

The shear viscosity, heat conductivity, and mutual diffusion coefficient of liquid benzene+cyclohexane mixtures are calculated by molecular dynamics using six-center Lennard-Jones potentials. The calculated transport coefficients in are fairly good agreement with experimental results, the deviations being ∼10%. An attempt has been made to calculate the Soret coefficient. However, the cross correlation function of the mass and the heat currents could not be obtained reliably for times larger than 0.27 ps, so it was impossible to compute the Soret coefficient accurately. It appears that the sign and our rough approximation of the Soret coefficient are in agreement with experiment. © 1993 American Institute of Physics.