Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 18, Pages 5213-5218Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02304
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Funding
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Air Force Office of Scientific Research [AFOSR FA9550-18-1-0321]
- NSF [CHE-1565471]
- Sustainable Energy Initiative at the University of Notre Dame
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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 ([P-2228][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.
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