Temperature Dependence of Thermal Diffusion Factor for Isotopic Binary Mixtures by Non-Equilibrium Molecular Dynamics Simulation

Abstract

We have studied the dependence of thermal diffusion factor to the temperature for supercritical dense equimolar isotopic binary mixtures of atoms by direct Nonequilibrium molecular dynamics simulation method. The results showed that for these systems the sign of thermal diffusion factor and slope of it with respect to the temperature is positive. For low mass ratio the variation of thermal diffusion factor with temperature is very slow, and for higher mass ratio thermal diffusion factor increases with temperature. Based on the ratios of components of energy flux, microscopic mechanisms of energy transfer across the system are also analyzed.