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Wei, K; Deng, L; Wang, YT; Ou-Yang, ZC; Wang, GD; 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.
Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
语种英语
关键词Spatial Heterogeneity Nanoscale Organization Simulation Electrochemistry Lubricant Nitrate Acid Nanoparticles Electrolytes Aggregation
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.
2014
ISSN1520-6106
卷号118期号:13页码:3642-3649
学科领域Physics
DOI10.1021/jp410168t
收录类别SCI
项目资助者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) ; 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) ; 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) ; 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)
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15794
专题理论物理所科研产出_SCI论文
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.
推荐引用方式
GB/T 7714
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.
APA Wei, K,Deng, L,Wang, YT,Ou-Yang, ZC,Wang, GD,&Wang, YT .(2014).Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails.JOURNAL OF PHYSICAL CHEMISTRY B,118(13),3642-3649.
MLA Wei, K,et al."Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails".JOURNAL OF PHYSICAL CHEMISTRY B 118.13(2014):3642-3649.
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