ITP OpenIR  > SCI期刊论文
Wang, YT; Rashkeev, SN; Klaehn, JR; Orme, CJ; Peterson, ES; Rashkeev, SN (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA.
Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations
Source PublicationJOURNAL OF MEMBRANE SCIENCE
Language英语
KeywordGlassy-polymers Dynamics Sorption Pseudopotentials Permeation Mixtures
AbstractCarbon 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.
2011
ISSN0376-7388
Volume384Issue:41276Pages:176-183
Subject AreaPhysics
Indexed BySCI
Funding OrganizationU.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 ; 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 ; 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 ; 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
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Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/14233
CollectionSCI期刊论文
Corresponding AuthorRashkeev, SN (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA.
Recommended Citation
GB/T 7714
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.
APA Wang, YT,Rashkeev, SN,Klaehn, JR,Orme, CJ,Peterson, ES,&Rashkeev, SN .(2011).Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations.JOURNAL OF MEMBRANE SCIENCE,384(41276),176-183.
MLA Wang, YT,et al."Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations".JOURNAL OF MEMBRANE SCIENCE 384.41276(2011):176-183.
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