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题名: Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals
作者: Ji, YM ;  Shi, R ;  Wang, YT ;  Saielli, G
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2013
卷号: 117, 期号:4, 页码:1104-1109
关键词: COARSE-GRAINED MODELS ;  NANOSTRUCTURAL ORGANIZATION ;  TAIL AGGREGATION ;  SOLAR-CELLS ;  DYNAMICS ;  SALTS ;  SIMULATION ;  BEHAVIOR ;  SYSTEMS
学科分类: Physics
通讯作者: Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 55 E Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
部门归属: [Ji, Yumeng; Shi, Rui; Wang, Yanting] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China; [Saielli, Giacomo] CNR, Ist Tecnol Membrane, Unita Padova, I-35131 Padua, Italy
英文摘要: Ionic liquids with intermediate nonpolar cationic side-chain lengths are known to have nanoscale spatial heterogeneities with nonpolar tail domains separated by a continuous polar network. In this work, we use coarse-grained molecular dynamics simulations to show that, when the nonpolar cationic side chain is sufficiently long, due to the stronger van der Waals interactions between the side chains, the structure of ionic liquids goes through a transition from spatially heterogeneous to liquid crystalline-like. For XMIm(+)/NO3- ionic liquids, change occurs when the number of carbon groups on the cationic side chain varies from 14 to 16. In the liquid crystal-like phase, the cationic side chains tend to be parallel to each other, while the cationic head groups and anions, although being mostly layered perpendicularly to the direction along the side chains, still form a continuous polar network.
资助者: National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS); CAS-CNR; MIUR [PRIN 20085M27SS, FIRB RBAP11C58Y]; Fondazione CARIPARO
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000314492300015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15427
Appears in Collections:理论物理所2013年知识产出 _期刊论文

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Recommended Citation:
Ji, YM,Shi, R,Wang, YT,et al. Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(4):1104-1109.
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