Computational investigations of ionic liquids: force field development, gas solubility and transport

Abstract

Classical inorganic salts (e.g. NaCl and KCl) possess high melting temperatures, which inhibit their use as solvents or as reaction media. However, salts composed of organic cations are liquids at relatively moderate temperatures. [1] Following such concept, the past two decades has seen an explosion of interest in ionic liquids (ILs) as a new class of solvents. [2-12] Ionic liquids are a group of molten salts with melting points near or around ambient conditions (or, by convention, below 100 C). [13-15]