ITP OpenIR  > 理论物理所2011年知识产出
Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations
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.
2011
发表期刊JOURNAL OF MEMBRANE SCIENCE
ISSN0376-7388
卷号384期号:41276页码:176-183
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.
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
关键词Glassy-polymers Dynamics Sorption Pseudopotentials Permeation Mixtures
学科领域Physics
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 ; 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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收录类别SCI
语种英语
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 ; 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
WOS记录号WOS:000296993800021
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/14233
专题理论物理所2011年知识产出
通讯作者Rashkeev, SN (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA.
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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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