Molecular Modeling and Determination of Properties of Ionic Liquids

Ionic liquids (ILs) are an exciting class of compounds with unique propertiesthat make them attractive for industrial applications. Among their valuablefeatures an immesurably low vapor pressure and a liquid state at or nearambient conditions are found at the top of the list. In this bookthermophysical and transport properties of ionic liquids are theoreticallyinvestigated by means of molecular simulation techniques. Quantum calculationsare used as a supportive tool to force field development work. This researchtask is guided and supported by experimental studies. Studied cations include imidazolium- pyridinium- andtriazolium-based structures with different inorganic anions such as hexafluorophosphatebis(trifluoromethanesulfonyl)imide nitrate and perchlorate. Static propertiescomputed include gravimetric densities volumetric expansivities isothermalcompressibilities heat capacities cohesive energy densities as well as the liquidstructure. Analysis of the dynamic properties of ionic liquid systems is also carriedout yielding information on the rotational dynamics and transport properties.