Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails

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	Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails
	Ou-Yang, ZC; Wang, YT
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	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
ISSN号	1520-6106
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.
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.
学科主题	Physics
收录类别	SCI
资助信息	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)
原文出处	http://dx.doi.org/10.1021/jp410168t
语种	英语
WOS记录号	WOS:000333948200018
公开日期	2015-06-03
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15794]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Ou-Yang, ZC,Wang, YT. 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	Ou-Yang, ZC,&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	Ou-Yang, ZC,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.