An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids

doi:10.1016/j.molliq.2019.03.004

	An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids
	Tu, Wenhui 1,2; Bai, Lu 1; Zeng, Shaojuan 1; Gao, Hongshuai 1; Zhang, Suojiang 1,2; Zhang, Xiangping 1,2
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2019-05-15
卷号	282 页码:292-302
关键词	Ionic liquids IFC-COSMO VLE Ionic fragment sigma-Profile
ISSN号	0167-7322
DOI	10.1016/j.molliq.2019.03.004
英文摘要	A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In this study, an ionic fragment contribution COSMO (IFC-COSMO) method is developed to predict the sigma-profiles, V-COSMO and A(COSMO) of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of sigma-profiles, V-COSMO and A(COSMO) of fragments are obtained through regressing the a-profiles, Vcosmo and Acosmo of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of sigma-profiles, V-COSMO and A(COSMO) of fragments, the sigma-profiles, V-COSMO and A(COSMO) of ILs are calculated by linear summation. The results show that the predicted sigma-profiles of Its from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted V-COSMO and A(COSMO) agree well with those from the QC-COSMO method showing a low average absolute relative deviation (AARD) of 0.41% and 1.33%, respectively. Afterwards, the equilibrium pressures of binary IL-containing systems are calculated based on the results from IFC-COSMO method. Compared with experimental data, the accuracies of IFC-COSMO and QC-COSMO methods to predict equilibrium pressures are comparable, but the computational cost is much less using IFC-COSMO method due to its independence on the quantum chemistry. Thus, the proposed IFC-COSMO method is an effective method to calculate sigma-profiles, V-COSMO and A(COSMO) of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. (C) 2019 Elsevier B.V. All rights reserved.
资助项目	National Key Projects for Fundamental Research and Development of China[2018YFB0605802] ; National Natural Science Fund for Distinguished Young Scholars[21425625] ; National Natural Science Foundation of China[21838010] ; National Natural Science Foundation of China[21606233] ; Program of Beijing Municipal Natural Science Foundation[2182071]
WOS关键词	VAPOR-LIQUID ; EXCESS-ENTHALPIES ; BINARY-SYSTEMS ; ACTIVITY-COEFFICIENTS ; PHASE-EQUILIBRIUM ; SCREENING MODEL ; REAL SOLVENTS ; MIXTURES ; SAC ; PERFORMANCE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000465060400033
资助机构	National Key Projects for Fundamental Research and Development of China ; National Natural Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China ; Program of Beijing Municipal Natural Science Foundation
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/28199]
专题	中国科学院过程工程研究所
通讯作者	Zhang, Xiangping
作者单位	1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn,Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Tu, Wenhui,Bai, Lu,Zeng, Shaojuan,et al. An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids[J]. JOURNAL OF MOLECULAR LIQUIDS,2019,282:292-302.
APA	Tu, Wenhui,Bai, Lu,Zeng, Shaojuan,Gao, Hongshuai,Zhang, Suojiang,&Zhang, Xiangping.(2019).An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids.JOURNAL OF MOLECULAR LIQUIDS,282,292-302.
MLA	Tu, Wenhui,et al."An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids".JOURNAL OF MOLECULAR LIQUIDS 282(2019):292-302.