Structure of ionic liquids under external electric field: a molecular dynamics simulation
文献类型：期刊论文
| 作者 | Zhao, Yuling1,2; Dong, Kun1; Liu, Xiaomin1; Zhang, Suojiang1; Zhu, Jianjun2; Wang, Jianji2 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2012 |
| 卷号 | 38期号:3页码:172-178 |
| 关键词 | ionic liquids molecular dynamics simulation external electric field |
| ISSN号 | 0892-7022 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | Understanding the structure of ionic liquids under external electric field (EEF) is very important for their applications in many fields, such as cells, electrowetting and electrospray. An all-atom molecular dynamic simulation was performed under EEF for [C(2)MIM][BF(4)] in order to explore the structure and properties of ionic liquids. It is found that EEF can change the distribution from disorder to order and influence the shape of cations. We investigated the hydrogen bond further and found that the hydrogen bond network can be destroyed when EEF reaches a critical value (1.14 V/angstrom). Due to the order's arrangement of ions under EEF, it is found that the diffusion coefficient of solute in the direction of electric field is greatly enhanced. However, the ions are diffused slowly in the perpendicular direction to the electric field when EEF exceeds the critical value. |
| 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] | REFINED FORCE-FIELD ; WATER ; SPECTROSCOPY ; CRYSTALS ; SYSTEMS ; SALTS ; CO2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000299159600001 |
| 公开日期 | 2013-10-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4322]  |
| 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 Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China 2.Henan Normal Univ, Sch Chem & Environm Sci, Minist Educ, Key Lab Green Chem Media & React, Xinxiang 453007, Henan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yuling,Dong, Kun,Liu, Xiaomin,et al. Structure of ionic liquids under external electric field: a molecular dynamics simulation[J]. MOLECULAR SIMULATION,2012,38(3):172-178. |
| APA | Zhao, Yuling,Dong, Kun,Liu, Xiaomin,Zhang, Suojiang,Zhu, Jianjun,&Wang, Jianji.(2012).Structure of ionic liquids under external electric field: a molecular dynamics simulation.MOLECULAR SIMULATION,38(3),172-178. |
| MLA | Zhao, Yuling,et al."Structure of ionic liquids under external electric field: a molecular dynamics simulation".MOLECULAR SIMULATION 38.3(2012):172-178. |
入库方式： OAI收割
来源：过程工程研究所
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