It was recalled that an important class of molecular simulation problem involved steady-state diffusion. In order to study these cases, a grand canonical molecular dynamics approach had been developed. By using this method, the flux of particles, the chemical potential gradients and the density gradients could all be measured. A complementary approach was described here which coupled non-local density functional theory to a transport equation which described the steady-state flux of particles. The results of the 2 methods were compared for various ideal (colour diffusion) and non-ideal (up-hill diffusion and convective transport) systems. In all cases, excellent agreement was found; with diffusion coefficients that were invariant with respect to density and external field.

Applying Molecular Theory to Steady-State Diffusing Systems. L.J.D.Frink, A.Thompson, A.G.Salinger: Journal of Chemical Physics, 2000, 112[17], 7564-71