Abstract
In this chapter, the following topics are described. Firstly, the structure of amorphous silica membranes are constructed and characterized by molecular dynamics (MD) simulation techniques. The molecular scale models of amorphous silica membranes are utilized to gas permeation and separation simulations. The molecular simulation method, especially for a nonequilibrium molecular dynamics simulation, is explained. Theoretical gas permeation mechanisms are discussed for microporous amorphous silica membranes, and MD simulation results of gas permeation are analyzed by the permeation models. We show that the modified gas translation (GT) model, that is one of the gas permeation models, can be successfully applied to characterization of sub-nano scale membrane pore size with the verification by using MD simulations of gas permeation. Finally, molecular simulation studies of structure and gas permeation property of organosilica membranes are discussed.
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