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Ji, YM; Shi, R; Wang, YT; Saielli, G; 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.
Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
KeywordCoarse-grained Models Nanostructural Organization Tail Aggregation Solar-cells Dynamics Salts Simulation Behavior Systems
AbstractIonic 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.
2013
ISSN1520-6106
Volume117Issue:4Pages:1104-1109
Subject AreaPhysics
Indexed BySCI
Funding OrganizationNational Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS); CAS-CNR; MIUR [PRIN 20085M27SS, FIRB RBAP11C58Y]; Fondazione CARIPARO ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS); CAS-CNR; MIUR [PRIN 20085M27SS, FIRB RBAP11C58Y]; Fondazione CARIPARO ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS); CAS-CNR; MIUR [PRIN 20085M27SS, FIRB RBAP11C58Y]; Fondazione CARIPARO ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS); CAS-CNR; MIUR [PRIN 20085M27SS, FIRB RBAP11C58Y]; Fondazione CARIPARO
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15427
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 E Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
Recommended Citation
GB/T 7714
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.
APA Ji, YM,Shi, R,Wang, YT,Saielli, G,&Wang, YT .(2013).Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals.JOURNAL OF PHYSICAL CHEMISTRY B,117(4),1104-1109.
MLA Ji, YM,et al."Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals".JOURNAL OF PHYSICAL CHEMISTRY B 117.4(2013):1104-1109.
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