An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids
文献类型：期刊论文
| 作者 | Tu, Wenhui1,2; Bai, Lu1; Zeng, Shaojuan1; Gao, Hongshuai1; Zhang, Suojiang1,2; Zhang, Xiangping1,2 |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 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. |
| WOS关键词 | VAPOR-LIQUID ; EXCESS-ENTHALPIES ; BINARY-SYSTEMS ; ACTIVITY-COEFFICIENTS ; PHASE-EQUILIBRIUM ; SCREENING MODEL ; REAL SOLVENTS ; MIXTURES ; SAC ; PERFORMANCE |
| 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研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000465060400033 |
| 出版者 | ELSEVIER SCIENCE BV |
| 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 |
| 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. |
入库方式： OAI收割
来源：过程工程研究所
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