1. Calculation of the Solubility Parameter by COSMO-RS Methods and Its Influence on Asphaltene–Ionic Liquid Interactions
- Author
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O. Martínez-Mora, R. García-Chávez, Raiza Hernandez-Bravo, J. M. Domínguez-Esquivel, A. D. Miranda, José Manuel Martínez-Magadán, and Zaira Domínguez
- Subjects
General Chemical Engineering ,Thermodynamics ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Heat capacity ,Industrial and Manufacturing Engineering ,0104 chemical sciences ,COSMO-RS ,Hildebrand solubility parameter ,chemistry.chemical_compound ,Molar volume ,chemistry ,Ionic liquid ,Density functional theory ,Solubility ,0210 nano-technology ,Asphaltene - Abstract
A study was made to determine the solubility behavior of 17 ionic liquids (ILs) with asphaltenes and a quantum-chemical density functional theory approximation using a def-TVZP basis set and the Perdew–Burke–Ernzerhof functional. The conductor-like model from COSMO-RS was used within the real solvent approximation to determine the density, molar volume, viscosity, and heat capacity with a statistical thermodynamic treatment of the interacting surface charges of the individual molecules. The solubility parameter of ILs and asphaltenes was determined using the relationship of the density and solubility parameters proposed by Panuganti et al. (Ind. Eng. Chem. Res. 2013, 52, 8009–8020). The results of the thermodynamic and solubility parameters were compared with the experimental data, and a close agreement was verified. The relative solubility of the asphaltenes with respect to ILs was determined using the δ values and Hansen’s method, i.e., spheres approximation. The structure and size of the cation (includ... more...
- Published
- 2017
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