Molecular dynamics simulations to separate benzene from hydrocarbons using polar and ionic liquid solvents
| Autor: | José Alejandre, Edgar Núñez-Rojas, Hugo M. Flores-Ruiz |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Dodecane
Inorganic chemistry Ionic bonding 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials chemistry.chemical_compound Molecular dynamics 020401 chemical engineering chemistry Hexafluorophosphate Ionic liquid Pyridine Materials Chemistry 0204 chemical engineering Physical and Theoretical Chemistry 0210 nano-technology Benzene Dicyanamide Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 249:591-599 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2017.10.147 |
| Popis: | Molecular dynamics (MD) simulations are performed to study benzene extraction from dodecane using polar and ionic liquids solvents in a liquid/liquid equilibrium. Solvents that contain a ring structure with one and two nitrogen atoms are analyzed. Polar solvents are pyrrolidone, N-methylpyrrolidone (NMP) and pyridine while ionic solvents are 1-butyl-1-methylpirrolidonium dicyanamide [BMpyr][DCA], 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6] and 1-ethyl-3-methylimidazolium hexafluorophosphate [EMIM][PF6]. Results, based on density profiles analysis, show that all polar solvents studied in this work are able to absorb benzene. The [BMpyr][DCA] extracts much more benzene from the non-polar liquid than [BMIM][PF6] and [EMIM][PF6]. The [BMpyr][DCA] has slightly less affinity for benzene than the organic solvents. The partitioning of benzene between the coexisting phases was calculated. |
| Databáze: | OpenAIRE |
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