Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids

A combination of ab initio calculations and classical molecular dynamics simulations was used to calculate the free energy of reacting an aprotic heterocyclic anion ionic liquid with CO2. The overall reaction was broken into a series of steps using a thermodynamic cycle to calculate the free energy...

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Veröffentlicht in:	Journal of physical chemistry. C 2018-06, Vol.122 (25), p.14213-14221
Hauptverfasser:	Sheridan, Quintin R, Mullen, Ryan Gotchy, Lee, Tae Bum, Maginn, Edward J, Schneider, William F
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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