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A molecular dynamics simulation of pressure-driven gas permeation in a micropore potential field on silica membranes

https://hiroshima.repo.nii.ac.jp/records/2007385
https://hiroshima.repo.nii.ac.jp/records/2007385
30736fb0-f7ef-4ba4-97d2-e04e4ede0edf
名前 / ファイル ライセンス アクション
JMS_293-1-2_81.pdf JMS_293-1-2_81.pdf (437.8 KB)
Item type デフォルトアイテムタイプ_(フル)(1)
公開日 2023-03-18
タイトル
タイトル A molecular dynamics simulation of pressure-driven gas permeation in a micropore potential field on silica membranes
言語 en
作成者 Yoshioka, Tomohisa

× Yoshioka, Tomohisa

en Yoshioka, Tomohisa

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Asaeda, Masashi

× Asaeda, Masashi

en Asaeda, Masashi

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Tsuru, Toshinori

× Tsuru, Toshinori

en Tsuru, Toshinori

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利情報
権利情報 Copyright (c) 2007 Elsevier B.V.
主題
主題Scheme Other
主題 silica membrane
主題
主題Scheme Other
主題 molecular dynamics
主題
主題Scheme Other
主題 gas permeation
主題
主題Scheme Other
主題 micropore
主題
主題Scheme NDC
主題 430
内容記述
内容記述 The mechanisms involved in pressure driven gas permeation through a micropore on vitreous SiO2 membranes were examined molecular dynamics (MD) simulation. Virtual amorphous SiO2 membranes were prepared by the melt-quench method utilizing modified Born-Mayer-Huggins (BMH) pair potential and Stillinger-Weber (SW) three-body interactions. A dual control plane non-equilibrium MD (DCP-NEMD) technique was employed to simulate gas permeation phenomena under a constant upstream pressure, in which the permeating molecules were modeled as Lennard-Jones particles. The dependencies of the permeance of helium and CO2 molecules on temperature and pore size were examined. For cylindrical pores about 8 and 6 Å in diameter, the calculated temperature dependencies for the permeance of helium molecules were similar to the tendencies predicted by the normal Knudsen permeation mechanism, while in the case of CO2 permeation, a temperature dependency larger than helium and a significant deviation from the Knudsen mechanism were observed. The deviation was more obvious for the smaller 6 Å pore model. A simple gas permeation model that takes the effect of the pore wall potential field into consideration satisfactorily explained the permeation properties of CO2 in the high temperature region. The permeation mechanism was also examined from the viewpoint of the lateral potential and density distribution in a micropore. The values for the potential within micropores, predicted from the observed temperature dependencies of the gas permeation rate and using the simple gas permeation model, were in good agreement with the depth of the potential field resulting from the given potential parameters. The findings also indicate that the density (pressure) difference in a micropore between the pore entrance and exit, which could be enhanced by an attractive pore wall potential, might be the true driving force for permeation, particularly in the high temperature region.
言語 en
出版者
出版者 Elsevier B.V.
言語
言語 eng
資源タイプ
資源タイプ識別子 http://purl.org/coar/resource_type/c_6501
資源タイプ journal article
出版タイプ
出版タイプ AO
出版タイプResource http://purl.org/coar/version/c_b1a7d7d4d402bcce
関連情報
識別子タイプ DOI
関連識別子 10.1016/j.memsci.2007.01.039
関連情報
識別子タイプ DOI
関連識別子 http://dx.doi.org/10.1016/j.memsci.2007.01.039
収録物識別子
収録物識別子タイプ ISSN
収録物識別子 0376-7388
収録物識別子
収録物識別子タイプ NCID
収録物識別子 AA00702477
開始ページ
開始ページ 81
書誌情報 Journal of Membrane Science
Journal of Membrane Science

巻 293, 号 1-2, p. 81-93, 発行日 2007-04-20
旧ID 20586
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