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The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation
Alternative TitleJ. Phys. Chem. B
Zhao, Yuling1,2; Liu, Xiaomin1; Lu, Xingmei1; Zhang, Suojiang1; Wang, Jianji2; Wang, Hui3,4; Gurau, Gabriela3,4; Rogers, Robin D.3,4; Su, Lei5; Li, Haining5
2012-09-06
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume116Issue:35Pages:10876-10884
AbstractThe effect of pressure on the structure, interionic interactions, and properties of the ionic liquid (IL) 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim]-[PF6]) was studied. using an all-atom molecular dynamics simulation. A distinct conformational transition from anti (a) to gauche (g) form based on the deformation of the first C-C bond of the butyl chain was observed under high pressure, and the ratio of the a conformation that changed into the g conformation was 5.5% at 6000 bar. Under high pressure, the configuration of the a and g conformer for [C(4)mim](+) tends to make the alkyl chain distorted to the inside of the ring. Results on the density changes indicate a small increase from 5000 to 6000 bar, which could be attributed to the writhing of the reducing end of the alkyl chain in the cation at higher pressure. These simulation results are well agreed with the experimental results. Transport properties were also calculated at different pressures. The results show that diffusion of the ions is reduced under high pressure, and the viscosity is dramatically enhanced.; The effect of pressure on the structure, interionic interactions, and properties of the ionic liquid (IL) 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim]-[PF6]) was studied. using an all-atom molecular dynamics simulation. A distinct conformational transition from anti (a) to gauche (g) form based on the deformation of the first C-C bond of the butyl chain was observed under high pressure, and the ratio of the a conformation that changed into the g conformation was 5.5% at 6000 bar. Under high pressure, the configuration of the a and g conformer for [C(4)mim](+) tends to make the alkyl chain distorted to the inside of the ring. Results on the density changes indicate a small increase from 5000 to 6000 bar, which could be attributed to the writhing of the reducing end of the alkyl chain in the cation at higher pressure. These simulation results are well agreed with the experimental results. Transport properties were also calculated at different pressures. The results show that diffusion of the ions is reduced under high pressure, and the viscosity is dramatically enhanced.
KeywordForce-field 1-butyl-3-methylimidazolium Hexafluorophosphate Transport-properties Aqueous-solutions Spectral Changes Temperature Phase Viscosity Solvents Halides
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/jp3070568
URL查看原文
Indexed BySCI
Language英语
WOS KeywordFORCE-FIELD ; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; TRANSPORT-PROPERTIES ; AQUEOUS-SOLUTIONS ; SPECTRAL CHANGES ; TEMPERATURE ; PHASE ; VISCOSITY ; SOLVENTS ; HALIDES
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000308339400049
Citation statistics
Cited Times:31[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6271
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
2.Henan Normal Univ, Minist Educ, Key Lab Green Chem Media & React, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China
3.Univ Alabama, Ctr Green Mfg, Tuscaloosa, AL 35487 USA
4.Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA
5.Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Yuling,Liu, Xiaomin,Lu, Xingmei,et al. The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(35):10876-10884.
APA Zhao, Yuling.,Liu, Xiaomin.,Lu, Xingmei.,Zhang, Suojiang.,Wang, Jianji.,...&Li, Haining.(2012).The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY B,116(35),10876-10884.
MLA Zhao, Yuling,et al."The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY B 116.35(2012):10876-10884.
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