Thermodynamic properties of ionic liquids—a cluster approach

Abstract

We describe a method for calculating thermodynamic properties of ionic liquids by using standard quantum statistical thermodynamics as characterized by ab initio techniques. We review briefly how thermochemical properties for different sized clusters of ionic liquids are calculated by standard ab initio programs. The cluster partition functions allow one to calculate energies, enthalpies and Gibbs energies. Assuming that the ionic liquid exists exclusively as isolated ion-pairs in the gaseous phase and regarding the largest clusters as possible liquid structures, we could estimate vapor pressures, enthalpies of vaporization and entropies of vaporization. For possible boiling points it is shown how they vary with pressure.