Ionic liquids have been proposed as alternatives to volatile organic solvents. These “designer” solvents are usually composed of a low symmetry organic cation and a weakly coordinating inorganic or organic anion. This study focused upon the development of additional parameters to our custom OPLS-AA ionic liquid force field (J. Chem. Theory Comput., 2009, 5, 1038-1050) for the simulation of 1-alkyl-3-methylimidazolium [RMIM] (R = Ethyl and Butyl) cations along with the anions: dicyanamide, methylsulfate, thiocyanate, acetate, and formate. The potentials were fit to reproduce experimental condensed-phase structural and thermodynamic properties. Monte Carlo (MC) simulations of the solvents were carried out and the equilibrated densities and heats of vaporization compared with experimental data. MC simulations of multiple ionic liquid combinations yielded results in close agreement with experiment.

Development of OPLS-AA Force Field Parameters for Ionic Liquids

249th National Meeting (2015)

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