Predicting Carbon Dioxide Complexation in Ionic Liquids Using Reaction Ensemble Monte Carlo

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.