Abstract
A non–equilibrium molecular dynamics (MD)technique can be effectively utilized for calculation of permeability ofgases in microporous inorganic membranes as well as adsorption and diffusion simulations combined with the “sorp-tion–diffusion (SD)model”. The effects of microporous structures, such as membrane density and pore size distribu-tion, on gas permeation properties were examined. Analytical model for prediction of permeability and molecularsimulation assisted calculation of permeability were successfully applied to reveal molecular permeation mechanismsin micropores. Microporous structures and physical chemical characteristics of new organosilica materials havebeen also getting clear by using molecular simulations. Gas permeability and selectivity of a BTESE–derivedorganosilica membrane was well predicted from adsorption and diffusion simulations using the SD model. Thedemand of molecular simulation assisted prediction of membrane performance would be of importance especially fordesign of organic–inorganic hybrid microporous membranes.
