Ionic liquids (IL) are typically comprised of an asymmetric cation and bulky anion that are characterized by strong ionic and van der Waals interactions. This strong interaction can include significant charge transfer (CT) effects, which are included in ab initio calculations; however, ab initio methods are computationally intensive, and unfeasible at the bulk solvent level. In this study, we seek to model CT in a classical potential energy function by identifying trends in small clusters using accurate quantum mechanical calculations. Charge transfer amounts, found from electrostatic potential fitting to the quantum results, are represented in a new force field using a distant dependent function for CT between atoms. The resulting force field incorporates charge transfer (and local polarization) with a low increase in computational cost, making bulk solvent calculations with charge transfer feasible. Using the models, we have analyzed the influence of CT on the structure, diffusion, and dielectric spectra of the EMIM+ BF4- IL.

Dynamical and dielectric properties of an ionic liquid using a charge transfer, polarizable model

255th National Meeting (2018)

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