Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations
文献类型：期刊论文
| 作者 | Wang, YT
|
| 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 |
| ISSN号 | 0376-7388 |
| 通讯作者 | Rashkeev, SN (reprint author), Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA. |
| 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. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | 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 |
| 原文出处 | http://dx.doi.org/10.1016/j.memsci.2011.09.020 |
| 语种 | 英语 |
| WOS记录号 | WOS:000296993800021 |
| 公开日期 | 2013-05-17 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/14233]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | Wang, YT. 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.(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."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. |
入库方式： OAI收割
来源：理论物理研究所
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