Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide
| Autor: | Steven A. Corcelli, Ryan Gotchy Mullen, Edward J. Maginn |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Exothermic reaction Materials science 010304 chemical physics Monte Carlo method 010402 general chemistry 01 natural sciences 0104 chemical sciences Ion chemistry.chemical_compound chemistry 0103 physical sciences Ionic liquid Physical chemistry General Materials Science Phosphonium Physical and Theoretical Chemistry Chemical equilibrium Absorption (chemistry) Alkyl |
| Zdroj: | The Journal of Physical Chemistry Letters. 9:5213-5218 |
| ISSN: | 1948-7185 |
| Popis: | The absorption of CO2 into an aprotic heterocyclic anion ionic liquid (IL) is modeled using reaction ensemble Monte Carlo (RxMC) with the semigrand reaction move. RxMC has previously been unable to sample chemical equilibrium involving molecular ions in nanostructured liquids due to the high free-energy requirements to open and close cavities and restructure the surrounding environment. Our results are validated by experiments in the modeled IL, triethyl(octyl)phosphonium 2-cyanopyrrolide ([P2228][cnp]), and in a close analog with longer alkyl chains on the cation. Heats of absorption and reaction from both experiment and simulation are exothermic and of comparable magnitude. Replacing experimental Henry’s constants with their simulated counterparts improves the accuracy of a Langmuir-type model at moderate pressures. Nonidealities that affect chemical equilibrium are identified and calculated with high precision. |
| Databáze: | OpenAIRE |
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