Kinetic theory of gas separation in a nanopore and comparison to molecular dynamics simulation

Kinetic mesoscopic theory derived from an atomistic model is applied to study permeation and separation of gases in a single rectangular pore. The goal is to judge the analytical method against the results of molecular dynamics simulation and to demonstrate the ease and relevance of analytical theories to calculate density profiles, flux, permeance, and separation factors. The permeance is linked to the amount of gas adsorbed in the pore and the effect of the effective gas-wall interaction on adsorption is explored. The effects of pore size, temperature, and the parameters of the pore wall interaction are investigated and reproduce the trends found in the numerical simulation of permeation of a mixture of methane and carbon dioxide in a carbon nanopore.