On the sensitivity of thermal diffusion to the intermolecular pair potential

We have employed a recently developed nonequilibrium molecular dynamics alg orithm to compute the thermal diffusion factor, thermal conductivity, and h eat of transfer of the artificially binary Lennard-Jones mixtures composed of particles with equal mass, but different potential parameters. The therm al diffusion factor has been shown to be quite sensitive to variations in t he particle size and energy well depth, and can be uses as a convenient too l for testing of accuracy of the potential energy function. We show that th e thermal diffusion factor strongly increases with increasing the size rati o sigma(11)/sigma(22) or the energy well-depth ratio epsilon(11)/epsilon(22 ), when the size or energy well-depth ratio is about less than one, and dec reases with increasing the size or the energy well-depth ratio, when the si ze or energy well-depth ratio is about larger than one. We also observed th at the thermal conductivity is a strong monotonic decreasing function of th e size and energy well-depth ratios.