Industrial & Engineering Chemistry Research, Vol.48, No.4, 2290-2296, 2009
In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids
We present a fast and reliable general estimation of the heat capacity, C-p, and temperature-dependent density, rho, of ionic liquids, based on a new in silico method to calculate the molecular volume, V-m. The knowledge of Vm allows the prediction of many physical properties of hitherto unknown ionic liquids as. well as the prediction of lattice energies and entropies of salts.