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Applications of molecular simulation to studies of gas permeation and separation through microporous inorganic membranes are reviewed. Porous inorganic membranes have chemical and thermal stability, and they are expected to be used for highly selective separation processes of several molecular mixtures. In order to adequately design those membranes and to decide effective operation conditions, it is important to understand gas permeation and separation mechanisms in ultra-microporoues on membranes from a microscopic viewpoint. A boundary driven nonequilibrium molecular dynamics (NEMD) technique, which enables us to easily simulate a non-equilibrium state permeation, is a useful tool for the understanding of gas permeation and separation phenomena in the scale of molecules. Many papers have been presented for development of molecular simulation techniques and their application to gas permeation and separation simulations on mainly three types of microporous inorganic membranes, zeolite, amorphous silica and carbon membranes. Ideal membrane performance is successfully predicted by using molecular simulations qualitatively, while structural and physical chemical adequacy of membrane model is important to reproduce membrane performance observed experimentally for real membranes. Further development of molecular simulation studies for microporous inorganic membranes would bring about more precise predictions of gas permeation and separation properties.

Gas Permeation and Separation Mechanisms through Microporous Inorganic Membranes studied with Molecular Simulations