Proceedings of the Membrane Society of Korea Conference (한국막학회:학술대회논문집)
- 2004.05a
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- Pages.33-38
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- 2004
Application of Molecular Simulation Techniques to Estimation of Gas Permeability in Zeolite Membranes
- Takaba, Hiromitsu (Department of Chemical System Engineering, The University of Tokyo) ;
- Yamamoto, Atsushi (Department of Chemical System Engineering, The University of Tokyo) ;
- Nakao, Shin-Ichi (Department of Chemical System Engineering, The University of Tokyo)
- Published : 2004.05.01
Abstract
Molecular modeling of gas permeation through zeolite membranes with/without intercrystalline region was carried out. Molecular dynamics (MD) and Monte Carlo (MC) simulations were performed to estimate the diffusion coefficient and adsorption parameters respectively, and our proposed combined method of molecular simulation techniques with a permeation theory (CMP) was used to estimate gas permeability. The calculated permeability of gases (Ar, He, Ne,
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