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题名: Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations
作者: Wang, YT ;  Rashkeev, SN ;  Klaehn, JR ;  Orme, CJ ;  Peterson, ES
刊名: JOURNAL OF MEMBRANE SCIENCE
出版日期: 2011
卷号: 384, 期号:41276, 页码:176-183
关键词: GLASSY-POLYMERS ;  DYNAMICS ;  SORPTION ;  PSEUDOPOTENTIALS ;  PERMEATION ;  MIXTURES
学科分类: Physics
通讯作者: Rashkeev, SN (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA.
部门归属: [Wang, Yanting; Rashkeev, Sergey N.] Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA; [Wang, Yanting] Chinese Acad Sci, Inst Theoret Phys, Key Lab Frontiers Theoret Phys, Beijing 100190, Peoples R China
英文摘要: Carbon dioxide (CO(2))-induced plasticization can significantly decrease the gas separation performance of membranes in high-temperature or high pressure conditions, such as industrial methane (CH(4)) separations. In this paper, we investigated the crystalline phase of three polymers (polybenzimidazole (PBI), bis(isobutylcarboxy)polybenzimidazole (PBI-Butyl), and Kapton (TM)) and interactions between gas molecules (CO(2) and N(2)) and these polymers. A novel, molecular dynamics (MD) based, computational technique was employed to find unknown crystalline structures of these polymer materials. The interaction of CO(2) and N(2) gases with these crystals was studied by first-principles calculations and by classical MD simulations. The results provide useful information for qualitative understanding the permeability, diffusivity, and plastic swelling in these materials caused by gas molecules absorbed in a polymer matrix. (C) 2011 Elsevier B.V. All rights reserved.
资助者: U.S. Department of Energy, Office of Nuclear Energy; High Performance Computer Center at Idaho National Laboratory; U.S. Department of Energy [DE-AC07-05ID14517, DE-AC02-05CH11231]; Chinese Academy of Sciences
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000296993800021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/14233
Appears in Collections:理论物理所2011年知识产出_期刊论文

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Recommended Citation:
Wang, YT,Rashkeev, SN,Klaehn, JR,et al. Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations[J]. JOURNAL OF MEMBRANE SCIENCE,2011,384(41276):176-183.
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