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The numerous combinations of cations and anions turn out possible to produceionic liquids with fine-tuned properties once the correlation with themolecular structure is known. In this sense, computer simulations are usefultools to explain and even to predict properties of ionic liquids. However,quantum mechanical methods are usually restricted to either small clusters orshort timescales, so that the use of parametrized force fields is needed forstudying the bulk liquids. A method is proposed in this work to enable acomparison between quantum mechanical and both polarizable and non-polarizableforce fields by means of the calculation of free energy surfaces for thetranslational motion of the anion around the cation in gas phase. This methodwas tested for imidazolium-based cations with 3 different anions, [BF4]-,[N(CN)2]-, and [NTf2]-. It was found better agreement with the DFT calculationswhen polarizability is introduced in the forcefield. In addition, the ion pairfree energy surfaces reproduced the main structural patterns observed in thefirst coordination shell in molecular dynamics simulations of the bulk liquid,proving to be useful probes for the liquid phase structure that can be computedwith higher level methods and the comparison with forcefields can indicatefurther improvements in their parametrization.

Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure