Computational studies of melting and the solvation properties of ionic liquids (2012-2013)
Abstract
Innovative simulation algorithms for determining properties of ionic liquids will be developed. Ionic liquids have exceptional solvation properties and electrical conductivity, meaning they have a wide range of industrial applications. By combining different ions, ionic liquids can be designed to optimize their properties. However, the science of ionic liquids is new and therefore prediction of their properties is problematic. To address this, we take advantage of recent developments in nonequilibrium statistical mechanics to create efficient free energy calculation algorithms to determine key properties: melting points and solvation energies. Simulations will enable numerous ion pairs to be tested and characteristic trends identified.
