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The separation performance of microporous crystalline materials in membrane constructs is dictated by a combination of mixture adsorption and intracrystalline diffusion characteristics; the permeation selectivity S  perm is a product of the adsorption selectivity S  ads and the diffusion selectivity, S  diff . The primary objective of this article is to gain fundamental insights into S  ads and S  diff by use of molecular simulations. We performed configurational-bias Monte Carlo (CBMC) simulations of mixture adsorption equilibrium and molecular dynamics (MD) simulations of guest self-diffusivities of a number of binary mixtures of light gaseous molecules (CO 2 , CH 4 , N 2 , H 2 , and C 2 H 6 ) in a variety of microporous hosts of different pore dimensions and topologies. Irrespective of the bulk gas compositions and bulk gas fugacities, the adsorption selectivity, S  ads , is found to be uniquely determined by the adsorption potential, Φ, a convenient and practical proxy for the spreading pressure π that is calculable using the ideal adsorbed solution theory for mixture adsorption equilibrium. The adsorption potential Φ is also a proxy for the pore occupancy and is the thermodynamically appropriate yardstick to determine the loading and composition dependences of intracrystalline diffusivities and diffusion selectivities, S  diff . When compared at the same Φ, the component permeabilities, Π  i  for CO 2 , CH 4 , and N 2 , determinable from CBMC/MD data, are found to be independent of the partners in the various mixtures investigated and have practically the same values as the values for the corresponding unary permeabilities. In all investigated systems, the H 2 permeability in a mixture is significantly lower than the corresponding unary value. These reported results have important practical consequences in process development and are also useful for screening of materials for use as membrane devices.

Using Molecular Simulations to Unravel the Benefits of Characterizing Mixture Permeation in Microporous Membranes in Terms of the Spreading Pressure