Diffusion of hard sphere fluids in disordered media: A molecular dynamics simulation study

Discontinuous molecular dynamics simulations of hard sphere fluids were studied in disordered matrices composed of hard sphere. The effect of fluid and matrix density, matrix structure and particle size on the mean-square displacement, long-time self-diffusion and single-chain structure factor of particle trajectories were presented and analyzed. The matrix volume fraction was found to have a stronger effect on fluid diffusion than the fluid itself. The results show that replacing fluid particles with an equal number of matrix particles with the same size decreases the diffusion of fluids.