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Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation
Zhao, Yuling1; Wang, Jianji1; Wang, Huiyong1; Li, Zhiyong1; Liu, Xiaomin2; Zhang, Suojiang2
2015-06-04
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume119Issue:22Pages:6686-6695
AbstractRecently, some binary ionic liquid (IL)/cosolvent systems have shown better performance than the pure ILs in fields such as CO2 absorption, catalysis, cellulose dissolution, and electrochemistry. However, interactions of ILs with cosolvents are still not well understood at the molecular level. In this work, H2O and DMSO were chosen as the representative protic and aprotic solvents to study the effect of cosolvent nature on solvation of a series of ILs by molecular dynamics simulations and quantum chemistry calculations. The concept of preferential interaction of ions was proposed to describe the interaction of cosolvent with cation and anion of the ILs. By comparing the interaction energies between IL and different cosolvents, it was found that there were significantly preferential interactions of anions of the ILs with water, but the same was not true for the interactions of cations/anions of the ILs with DMSO. Then, a detailed analysis and comparison of the interactions in IL/cosolvent systems, hydrogen bonds between cations and anions of the ILs, and the structure of the first coordination shells of the cations and the anions were performed to reveal the existing state of ions at different molar ratios of the cosolvent to a given IL. Furthermore, a systematic knowledge for the solvation of ions of the ILs in DMSO was given to understand cellulose dissolution in IL/cosolvent systems. The conclusions drawn from this study may provide new insight into the ionic solvation of ILs in cosolvents, and motivate further studies in the related applications.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpcb.5b01925
Indexed BySCI
Language英语
WOS KeywordMOLECULAR-DYNAMICS SIMULATIONS ; HYDROGEN-BONDING INTERACTIONS ; CELLULOSE DISSOLUTION ; FORCE-FIELD ; SOLVENT MIXTURES ; BINARY-MIXTURES ; WATER ; IMIDAZOLIUM ; SOLVATION ; SYSTEMS
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000355893400021
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19277
Collection多相复杂系统国家重点实验室
Affiliation1.Henan Normal Univ, Sch Chem & Chem Engn, Collaborat Innovat Ctr Henan Prov Green Mfg Fine, Key Lab Green Chem Media & React,Minist Educ, Xinxiang 453007, Henan, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Yuling,Wang, Jianji,Wang, Huiyong,et al. Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2015,119(22):6686-6695.
APA Zhao, Yuling,Wang, Jianji,Wang, Huiyong,Li, Zhiyong,Liu, Xiaomin,&Zhang, Suojiang.(2015).Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation.JOURNAL OF PHYSICAL CHEMISTRY B,119(22),6686-6695.
MLA Zhao, Yuling,et al."Is There Any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation".JOURNAL OF PHYSICAL CHEMISTRY B 119.22(2015):6686-6695.
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