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One important development in interaction potential models, or atomistic forcefields, for molecular simulation is the inclusion of explicit polarisation,which represents the induction effects of charged or polar molecules onpolarisable electron clouds. Polarisation can be included through fluctuatingcharges, induced multipoles or Drude dipoles. This work uses Drude dipoles andis focused on room-temperature ionic liquids, for which fixed-charge modelspredict too slow dynamics. The aim of this study is to devise a strategy toadapt existing non-polarisable force fields upon addition of polarisation,because induction was already contained to an extent, implicitly, due toparametrisation against empirical data. Therefore, a fraction of the van derWaals interaction energy should be subtracted so that the Lennard-Jones termsonly account for dispersion and the Drude dipoles for induction.Symmetry-adapted perturbation theory (SAPT) is used to resolve the dispersionand induction terms in dimers and to calculate scaling factors to reduce theLennard-Jones terms from the non-polarisable model. Simply adding Drude dipolesto an existing fixed-charge model already improves the prediction of transportproperties, increasing diffusion coefficients and lowering the viscosity.Scaling down the Lennard-Jones terms leads to still faster dynamics and todensities that match experiment extremely well. The concept developed hereimproves the prediction of density and transport properties and can be adaptedto other models and systems. The inclusion of polarisation and the down-scalingof Lennard-Jones terms affects onyl slightly the ordering of the first shell ofcounterions, leading to small decreases in coordination numbers. The effect ofpolarisation is major beyond first neighbours, weakening spatial correlations,a structural effect related to the faster dynamics of polarisable models.

Resolving Dispersion and Induction Components for Polarisable Molecular Simulations of Ionic Liquids