(501c) Predicting Carbon Dioxide Complexation in Ionic Liquids Using Reaction Ensemble Monte Carlo
AIChE Annual Meeting
2010
2010 Annual Meeting
Engineering Sciences and Fundamentals
Thermophysical Properties of Ionic Liquids
Wednesday, November 10, 2010 - 1:04pm to 1:21pm
In order to efficiently develop new solvents to capture CO2, it is imperative to be able to understand its behavior in reactive solutions. Molecular simulation provides a tool to robustly examine reactivity at a microscopic level that complements experimental techniques. Smith et al.1 and Johnson et al.2 independently developed a methodology capable of predicting equilibrium concentrations of reacting species, referred to as reaction ensemble Monte Carlo (RxMC). We apply this method to a task specific ionic liquid to examine its ability to predict concentrations of CO2 complexed species as a function of temperature and pressure.
1 Smith, W.R., Triska, B., J. Chem. Phys., 1994, 100, 3019-3027. 2 Johnson, J.K., Panagiotopoulos, A.Z., Gubbins, K.E., Mol. Phys. 1994, 81, 717-733.