Room temperature Ionic liquids (ILs) are salts that exist in the liquid state near room temperature. Although their low volatility allows for a variety of potential applications, widespread implementation of ILs has been stalled because many are toxic and nonbiodegradable. Furthermore, the vast amount of cation and anion combinations creates a challenge in determining which ILs can balance functionality and environmental safety. This study seeks to address these concerns by using molecular dynamics to develop and characterize ILs sourced from amino acids. We present an AMOEBA polarizable force field (FF) that uses multipoles to capture the electrostatic interactions and treats the intra-molecular polarization in ILs explicitly. We report thermodynamic and transport properties of ILs containing a 1-ethyl-3-methylimidazolium (EMIM<sup>+</sup>) cation and amino acid anions. Calculations made with our FF are in good agreement with experimental data and improve upon predictions made using classical, non-polarizable FF.

Computational modeling of amino acid-based Ionic liquids

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