Statistical Mechanics and Molecular Simulation of Adsorption in Microporous Materials: Pillared Clays and Carbon Molecular Sieve Membranes†

摘要: We report the results of extensive equilibrium molecular dynamics simulation adsorption single-component and binary gas mixtures in models two classes microporous materials, namely, pillared clays carbon sieve membranes (CMSMs), both which have been utilized for separation mixtures. develop a novel three-dimensional pore network model CMSMs based on Voronoi tessellation. The simulations allow us to investigate effect morphology space, i.e., its size distribution connectivity isotherms. are also used test accuracy recently developed statistical mechanical theory adsorption. is shown provide very accurate predictions materials over wide range porosity porous materials.