Molecular simulation of imidazolium amino acid-based ionic liquids
文献类型：期刊论文
| 作者 | Liu, Xiaomin1; Zhou, Guohui2; Zhang, Suojiang1; Wu, Guangwen3 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2010 |
| 卷号 | 36期号:14页码:1123-1130 |
| 关键词 | molecular dynamics simulation amino acid ionic liquid |
| ISSN号 | 0892-7022 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | A series of 1-alkyl-3-methylimidazolium amino acid ionic liquids (ILs) [Cnmim][Gly] were studied by molecular simulations based on the all-atom force field. Volume expansivity and heat capacities for [C2mim][Gly] were calculated for validating the force field. Site-to-site and centre-of-mass radial distribution functions were investigated to depict the microscopic structures. It is interesting to find that one [Gly]- anion could catch more than two imidazolium rings, and they may arrange approximately parallel to each other. Moreover, aggregation of the alkyl chains was observed in the ILs with alkyl side chains longer than or equal to C4. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | FORCE-FIELD ; MOLTEN-SALTS ; DYNAMICS ; CO2 ; MIXTURES ; SYSTEMS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000285199400002 |
| 公开日期 | 2013-11-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6252]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Beijing Salien Machine Facil Ltd, Beijing 100083, Peoples R China 3.Swinburne Univ Technol, Ctr Mol Simulat, Hawthorn, Vic 3122, Australia |
| 推荐引用方式 GB/T 7714 | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular simulation of imidazolium amino acid-based ionic liquids[J]. MOLECULAR SIMULATION,2010,36(14):1123-1130. |
| APA | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,&Wu, Guangwen.(2010).Molecular simulation of imidazolium amino acid-based ionic liquids.MOLECULAR SIMULATION,36(14),1123-1130. |
| MLA | Liu, Xiaomin,et al."Molecular simulation of imidazolium amino acid-based ionic liquids".MOLECULAR SIMULATION 36.14(2010):1123-1130. |
入库方式： OAI收割
来源：过程工程研究所
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