Transport properties of Mie(14,7) fluids: molecular dynamics simulation and theory.

An extensive computer simulation study is presented for the self-diffusion coefficient, the shear viscosity, and the thermal conductivity of Mie(14,7) fluids. The time-correlation function formalism of Green-Kubo is utilized in conjunction with molecular dynamics (MD) simulations. In addition to molecular simulations, the results of a recent study [A. Eskandari Nasrabad, J. Chem. Phys. 128, 154514 (2008)] for the mean free volume are applied to calculate the self-diffusion coefficients within a free volume theory framework. A detailed comparison between the MD simulation and free volume theory results for the diffusion coefficient is given. The density fluctuation theory of shear viscosity is used to compute the shear viscosity and the results are compared to those from MD simulations. The density and temperature dependences of different time-correlation functions and transport coefficients are studied and discussed.