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题名: Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails
作者: Wei, K ;  Deng, L ;  Wang, YT ;  Ou-Yang, ZC ;  Wang, GD
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2014
卷号: 118, 期号:13, 页码:3642-3649
关键词: SPATIAL HETEROGENEITY ;  NANOSCALE ORGANIZATION ;  SIMULATION ;  ELECTROCHEMISTRY ;  LUBRICANT ;  NITRATE ;  ACID ;  NANOPARTICLES ;  ELECTROLYTES ;  AGGREGATION
学科分类: Physics
DOI: 10.1021/jp410168t
通讯作者: Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
部门归属: [Wei, Kuo ;  Deng, Li ;  Wang, Yanting ;  Ou-Yang, Zhong-Can] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China ;  [Wei, Kuo ;  Wang, Guodong] Northwest A&F Univ, Coll Sci, Yangling 712100, Shaanxi, Peoples R China
英文摘要: The recent study has revealed that ionic liquids (ILs) with hydroxyl cationic tails are polar liquids without tightly aggregated nonpolar tail domains. Nevertheless, the influence of varying side-chain length on their microscopic structure and dynamics is still unclear. By performing all-atom molecular dynamics simulations for 1-(n-hydroxyalkyl)-3-methylimidazolium nitrate, where n varies from 2 to 12, we found that, with increasing side-chain length, both the nonpolar region and the flexibility of cationic tails increase. The larger nonpolar region pushes both the charged groups (heads and anions) and nonpolar groups (methylene groups on the side chains) to become more organized, while the increasing tail flexibility allows the hydroxyl terminals, to retain a relatively uniform distribution. The increase of side-chain length does not apparently alter the polar nature of the ILs with hydroxyl tails, and has little effect on the total number of formed hydrogen bonds, but slows down the dynamics of ILs.
资助者: National Basic Research Program of China (973 program) [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403]; Hundred Talent Program of the Chinese Academy of Sciences (CAS)
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000333948200018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15794
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
Wei, K,Deng, L,Wang, YT,et al. Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(13):3642-3649.
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