(A) molecular dynamics simulation study of gas permeation phenomena in an inorganic membrane = 분자 전산 모사를 이용한 무기막 기체 투과에 관한 연구

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In the present study, molecular dynamics (MD) simulation is performed to describe the permeation phenomena in a microporous silica membrane. The molecular flows near the system boundaries are implemented through dual control volume grand canonical molecular dynamics (DCV-GCMD) method, which is a combination of molecular dynamics (MD) simulation and grand canonical Monte Carlo (GCMC) method. Helium, nitrogen and carbon dioxide gases are used as permeating materials. The permeations of pure gases and mixtures are carried out using DCV-GCMD method. To evaluate the membrane performance, the permeability for each case is predicted and compared with experimental data for various operating conditions. The parameters of activated diffusion model are estimated for each gas. For the mixtures, a comparison is made between the separation factor and the permselectivity. The separation mechanisms are identified through the analyses of the simulation results.
Advisors
Lee, Tai-Yongresearcher이태용researcher
Description
한국과학기술원 : 생명화학공학과,
Publisher
한국과학기술원
Issue Date
2005
Identifier
244879/325007  / 000995327
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 생명화학공학과, 2005.2, [ ix, 117 p. ]

Keywords

gas permeation; Inorganic membrane; molecular dynamics; 분자 전산 모사; 기체 투과; 무기막

URI
http://hdl.handle.net/10203/28960
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=244879&flag=dissertation
Appears in Collection
CBE-Theses_Ph.D.(박사논문)
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