Empirical description and prediction of ionic liquids' properties with augmented volume-based thermodynamics

The "augmented volume-based thermodynamics" (aVBT) approach was successfully applied to the description and prediction of ionic liquids' properties in the context of "computer-aided synthesis". It is based on a combination of quantum chemical calculations and empirical relationships. The main descriptor of VBT is the molecular volume. Volume and surface are property determining quantities for which no experimental input is required. Upon inclusion of DFT calculated properties of the individual ions as an augmentation, the quality and scope can be greatly widened. This article summarizes our achievements within this field during the last six years as part of the DFG priority program SPP 1191. (C) 2013 Elsevier B.V. All rights reserved.