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题名: Surface structure of ionic liquids under an external electric field
作者: Shi, R;  Wang, YT
刊名: MOLECULAR SIMULATION
出版日期: 2017
卷号: 43, 期号:13-16, 页码:1295-1299
关键词: Ionic liquids ;  surface ;  molecular dynamics simulation ;  electric field
学科分类: Chemistry ;  Physics
DOI: http://dx.doi.org/10.1080/08927022.2017.1332412
通讯作者: Shi, R (reprint author), Univ Tokyo, Inst Ind Sci, Dept Fundamental Engn, Tokyo, Japan.
文章类型: Article
英文摘要: Surface structure and properties play an important role in many applications of ionic liquids (ILs). ILs can form unique surface structures that are very different from the bulk. In imidazolium-based ILs, for example, polar groups form ordered layer structure, while cationic alkyl chains are bundled together and point out from the surface. In many applications, ILs work under an external electric field. However, the effect of external electric field on the surface structure of ILs is still not clear. Here by using coarse-grained molecular dynamics simulation, we found that an electric field as strong as 1 V/nm is required to alter the surface structure of 1-dodecyl-3-methylimidazolium nitrate. Under a strong external electric field, layered structure disappears, and instead a sparser, more homogeneous and less orientationally ordered surface develops.
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATION ;  SPATIAL HETEROGENEITY ;  TAIL AGGREGATION ;  INTERFACE ;  FUTURE
项目资助者: National Basic Research Program of China [973 program] [2013CB932804] ;  National Natural Science Foundation of China [11421063]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/22191
Appears in Collections:理论物理所计算集群成果_计算集群论文2017

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Recommended Citation:
Shi, R,Wang, YT. Surface structure of ionic liquids under an external electric field[J]. MOLECULAR SIMULATION,2017,43(13-16):1295-1299.
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