Statistical mechanics and molecular simulation of adsorption in microporous materials: Pillared clays and carbon molecular sieve membranes

We report the results of extensive equilibrium molecular dynamics simulatio n of adsorption of single-component and binary gas mixtures in models of tw o classes of microporous materials, namely, pillared clays and carbon molec ular sieve membranes (CMSMs), both of which have been utilized for separati on of gas mixtures. We develop a novel three-dimensional molecular pore net work model for CMSMs based on Voronoi tessellation. The simulations allow u s to investigate the effect of the morphology of the pore space, i.e., its pore size distribution and pore connectivity on the adsorption isotherms. T he simulation results are also used to test the accuracy of a recently deve loped statistical mechanical theory of adsorption. The theory is shown to p rovide very accurate predictions for the simulation results for both classe s of the microporous materials over a wide range of the porosity of the por ous materials.