An ionic fragments contribution-COSMO method to predict the surface charge density profiles of ionic liquids
| Autor: | Wenhui Tu, Lu Bai, Hongshuai Gao, Xiangping Zhang, Suojiang Zhang, Shaojuan Zeng |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Relative standard deviation Binary number Charge density Ionic bonding Thermodynamics Linear summation Condensed Matter Physics Quantum chemistry Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials chemistry.chemical_compound chemistry Ionic liquid Materials Chemistry Physical and Theoretical Chemistry Spectroscopy Independence (probability theory) |
| Zdroj: | Journal of Molecular Liquids. 282:292-302 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2019.03.004 |
| Popis: | 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 σ-profiles, VCOSMO and ACOSMO of ILs which are the basic parameters to calculate thermodynamic properties. In the IFC-COSMO method, the increments of σ-profiles, VCOSMO and ACOSMO of fragments are obtained through regressing the σ-profiles, VCOSMO and ACOSMO of cations and anions calculated by quantum chemistry COSMO (QC-COSMO) method. Based on the obtained increments of σ-profiles, VCOSMO and ACOSOM of fragments, the σ-profiles, VCOSMO and ACOSMO of ILs are calculated by linear summation. The results show that the predicted σ-profiles of ILs from the IFC-COSMO method are consistent with those from the QC-COSMO method in overall, and the predicted VCOSMO and ACOSMO 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 σ-profiles, VCOSMO and ACOSMO of ILs, then to predict the vapor-liquid phase equilibrium of systems containing ILs. |
| Databáze: | OpenAIRE |
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