Properties of simple fluids in carbon micropores

Abstract

We report a study of the equilibrium properties and self-diffusion coefficients for simple Lennard-Jones fluids in carbon micropores that have parallel walls. The fluid parameters are chosen to model methane. Equilibrium properties are calculated using non-local density functional theory, together with grand canonical Monte Carlo simulation. We also study diffusion rates using molecular dynamics simulations, as a function of the pore width, temperature and pressure of the bulk gas. Most of the calculations are for unstructured walls, but comparison is made with results for structured walls. We also introduce a new kinetic theory equation for highly inhomogeneous fluids.