Lessons Learned on Obtaining Reliable Dynamic Properties for Ionic Liquids.

ABSTRACT: Ionic liquids are nowadays investigated with respect to their use as electrolytes for high-performance energy storage materials. In this study, we provide a tutorial on how to calculate dynamic properties such as self-diffusion coefficients, ionic conductivities, transference numbers, as well as ion pair and ion cage dynamics, that all play a role in judging the applicability of ionic liquids as electrolytes. For the case of the ionic liquid [C2C1Im][NTf2]${[{\rm{C}}_2 {\rm{C}}_1 {\rm{Im}}][{\rm{NTf}}_2 ]}$ , we investigate the performance of different force fields. Amongst them are non-polarizable models employing unity charges, a charge-scaled version of a non-polarizable model, a polarizable model and another non-polarizable model with refined Lennard-Jones parameters. We also study the

SUBMITTER: Frombgen T 

PROVIDER: S-EPMC12005134 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature