Non-equilibrium Molecular Dynamics Calculation of the Transport Properties of Carbon Dioxide

We compute the thermal conductivity and diffusion coefficient of supercritical carbon dioxide along the 313 K isotherm using non-equilibrium molecular dynamics. Comparisons are made with experiment at four densities corresponding to pressures of 30, 70, 200 and 500 bar. Two intermolecular potential models for carbon dioxide are compared. INTRODUCTION In a previous paper (Wang and Cummings, 1988), we reported calculations of the shear viscosity of supercritical carbon dioxide along the 313 K isotherm using non-equilibrium molecular dynamics (NEMD). This paper continues this study of the transport properties of supercritical fluids and focuses on the thermal conductivity and the self-diffusion coefficient of carbon dioxide along the 313 K supercritical isotherm. These papers are part of our continuing research program aimed at studying the transport properties of supercritical fluids using NEMD. The NEMD algorithms for computing thermal conductivity and self-diffusion coefficient are similar to the one used for the calculation of shear viscosity. All three algorithms involve 0378-3812/89/$03.50