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Thermodynamic Route to Efficient Prediction of Gas Diffusivity in Nanoporous Materials.

We report an efficient computational procedure for rapid and accurate prediction of the self-diffusivity of gas molecules in nanoporous materials by implementing the transition state theory for intercage hopping at infinite dilution with the string method in conjunction with the excess-entropy scaling for predicting gas diffusion coefficients at finite loadings. The theoretical procedure has been calibrated with molecular dynamics simulations for the diffusion coefficients of methane and hydrogen gases in representative nanoporous materials including metal organic frameworks and zeolites. Combined with the classical density functional theory for calculating the excess entropy of gas molecules in micropores, the theoretical procedure enables efficient computation of both thermodynamic and transport properties important for design and screening of nanostructured materials for gas storage and separation.