431317 Molecular Simulation of CO2 Absorption in the Ionic Liquid [P2228+][2CNpyr-] Using Reaction Ensemble Monte Carlo

Thursday, November 12, 2015: 3:36 PM
255B (Salt Palace Convention Center)
Ryan Gotchy Mullen1, Steven Corcelli2 and Edward J. Maginn1, (1)Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, (2)Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN

CO2 capture using monoethanolamine (MEA) suffers from amine degradation, solvent emissions, and large heat requirements to regenerate the solvent. Ionic liquids are an attractive alternative to MEA that are thermally stable with virtually no vapor pressure and can be designed to reversibly bind CO2. We investigate the absorption of CO2 in the ionic liquid triethyloctylphosphonium 2-cyanopyrrolide, [P2228+][2CNpyr-] using reaction ensemble Monte Carlo (RxMC). We estimate the change in free energy of the reaction from quantum mechanical calculations and present CO2 absorption isotherms at a range of temperatures.

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See more of this Session: Advances in CO2 Capture
See more of this Group/Topical: Engineering Sciences and Fundamentals