AUTHOR=Nilsson-Hallén Jonathan , Ahlström Bodil , Marczewski Maciej , Johansson Patrik TITLE=Ionic Liquids: A Simple Model to Predict Ion Conductivity Based on DFT Derived Physical Parameters JOURNAL=Frontiers in Chemistry VOLUME=7 YEAR=2019 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00126 DOI=10.3389/fchem.2019.00126 ISSN=2296-2646 ABSTRACT=

A model able to a priori predict ion conductivities of ionic liquids (ILs) is a desired design tool. We here propose a set of simple conductivity models for ILs composed of small ions by only using data easily derived from standard DFT calculations as input; ion volume, ion mass, ion moment of inertia, and the ion-ion interaction strength. Hence these simple models are totally without any need for experimental parametrization. All model are made from fits of 22 ILs based on 12 different cations and 5 different anions, resulting in correlations vs. experiment of R2≈0.95 and MAE of 25–36%. Given their (very) simple layout and how fast they can be applied (and re-used), the models allow for ample screening of new IL designs, while not aimed for perfect predictions per se.