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Permeation dynamics of small molecules through silica membranes: Molecular dynamics study
Author(s) -
Takaba Hiromitsu,
Mizukami Koichi,
Kubo Momoji,
Fahmi Adil,
Miyamoto Akira
Publication year - 1998
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690440611
Subject(s) - permeance , permeation , knudsen diffusion , knudsen number , knudsen flow , molecular dynamics , diffusion , membrane , chemistry , dynamics (music) , molecule , chemical engineering , chemical physics , analytical chemistry (journal) , thermodynamics , chromatography , computational chemistry , organic chemistry , biochemistry , physics , acoustics , engineering
Abstract The permeation of He, CO 2 , and N 2 through a thin silica membrane was investigated using molecular dynamics. The permeance of He follows Knudsen flow. The permeation of CO 2 is higher than the estimated value from Knudsen theory. Inside the pore, CO 2 , tends to be parallel to the pore wall. This orientation is suitable for diffusion. In contrast, N 2 , shows lower permeance compared to the value from Knudsen theory. The molecules present perpendicular orientations inside the pore wall, which reduces their diffusion. In mixed CO 2 /N 2 , gas simulation, the selective permeation of CO 2 relative to N 2 was observed.