Molecular-dynamics simulations were used to analyze the density profiles and the diffusion behavior of fluid argon confined in macropores. With pore widths from 0.6 to 4.0nm, the effects of pore size, temperature and number density on the density profiles and the self-diffusion coefficients in micropores were simulated. It was shown that the density profiles were greatly affected by the pore size. It was found that the self-diffusion coefficient in the channel direction in the pores was much lower than in the bulk, and decreasing with decreasing pore size, decreasing temperature and increasing density.

Density Inhomogeneity and Diffusion Behavior of Fluids in Micropores by Molecular-Dynamics Simulation. Liu, Y.C., Wang, Q., Lu, L.H.: Journal of Chemical Physics, 2004, 120[22], 10728-35