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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
KeywordSpatial Heterogeneity Nanoscale Organization Simulation Electrochemistry Lubricant Nitrate Acid Nanoparticles Electrolytes Aggregation
AbstractThe 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
Volume118Issue:13Pages:3642-3649
Subject AreaPhysics
DOI10.1021/jp410168t
Indexed BySCI
Funding OrganizationNational 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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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15794
Collection理论物理所科研产出_SCI论文
Corresponding AuthorWang, 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.
Recommended Citation
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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