Charge transfer and polarisability in ionic liquids: a case study
Frederik Philippi, Kateryna Goloviznina, Zheng Gong, Sascha Gehrke, Barbara Kirchner, Agı́lio A. H. Pádua, Patricia A. Hunt
Abstract
methods, and present an interpolation method for determining atom-wise scaled partial charges. Two novel methods for determining the mean field (total) charge transfer from anion to cation are presented. The impact of using different charge models and different partial charge scaling (unscaled, uniformly scaled, atom-wise scaled) are compared to fully polarisable simulations. We study a range of Drude particle explicitly polarisable potentials and shed light on the performance of current approaches to counter known problems. It is demonstrated that small changes in the charge description and MD methodology can have a significant impact; biasing some properties, while leaving others unaffected within the structural and dynamic domains.