(169an) Force Field Development for Pyrrolidinium-Based Ionic Liquids for Ionic Conductivity Predictions

Ionic liquids (ILs) are becoming increasingly popular as potential candidates for the next generation of energy storage devices due to their low melting points, low volatility, non-flammability, exceptional stability, and broad electrochemical potential window. Ionic liquids are ideal electrolytes for the electrochemical and energy storage devices. Given the large number of ionic liquids that can be designed, it is necessary to screen ionic liquids to identify the ones with high ionic conductivity. Molecular simulation-based approaches have been applied over the last couple of decades for ionic liquid screening. However, for estimating transport properties such ionic conductivity, polarization effects due to the bulk environment need to be incorporated into force fields employed in molecular simulations. In this poster presentation, we show how atomic partial charges are calculated for ionic liquids based on the 1-butyl-1-methylpyrrolidinum cation paired with dicyanamide, bis(trifluoromethanefulonyl)imide, and trifluoromethanesulfonate anions. These charges are coupled with the bonded and non-bonded Lennard-Jones parameters obtained from Generalized Amber Force Field (GAFF) and Optimized Potentials for Liquid Simulations (OPLS). Results of density, ionic conductivity, and ion-ion correlations contributing to the ionic conductivity will be presented.