The contribution of molecular interaction potentials to properties and activities of ionic liquid ions in solution

Abstract

Ionic liquids (ILs) have attracted significant interest due to their beneficial and tuneable physicochemical properties. To experimentally identify the IL structure(s) most suited for a certain technical purpose with no adverse effects to man and the environment, it would result in a nearly insurmountable number of trial and error experiments. Therefore, it is essential to understand their molecular interaction potentials. Thus, experiments were carried out with high performance liquids chromatography to estimate the molecular interaction potentials of 30 cations and 20 anions. An in silico method, i.e. COSMO-calculation, was employed to calculate the descriptors for more conventional and easily accessible approaches. Then using the measured and calculated molecular interaction potentials, it was established prediction models for the physicochemical and biological property of ILs in various environments.