Ionic liquids are useful solvents that are employed for many different applications. The large amount of anion and cation pairs makes the determination of properties for ionic liquids time consuming and expensive. Computational simulations of ionic liquids are a viable alternative to determine these properties. In order to perform these calculations, accurate force fields are needed. Recently, the AMOEBA force field has been developed for simulations of organic molecules biomolecular systems. AMOEBA improves the non-bonded interaction calculation by using higher order multipoles for the Coulomb term and and explicit polarization by means of inducible dipoles. We have recently shown that we can use a novel method to determine distributed point multipoles for AMOEBA based on our Gaussian electrostatic model (GEM) force field. Here we will present the parameterization and validation of imidazolium based ionic liquids for the AMOEBA force field. Results for termodynamic and dynamical properties from MD simulations for 1,3-dimethyl imidazolium with three inorganic anions will be discussed.

Towards accurate parameterization of imidazolium based ionic liquid potentials

247th National Meeting (2014)

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