Calculation to study reactions and impurities in ionic liquids as well as the gas phase behavior and thermal stability

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If we aim to understand order, dynamics and structure of ionic liquids, part of our work package is to systematically study intermolecular forces with the help of electronic structure calculations. Thereby a relation between the microscopic properties and the macroscopic behavior should be established. Molecular dynamics simulations aid in receiving insight into the degree of ordering, cluster formation and the dynamical behavior of ionic liquids. Interactions of ionic liquids with dissolved substances are studied with the help of firstprinciple simulations. The Car-Parrinello ansatz allows us to observe reactions like proton transfer. Furthermore, model reactions carried out in a molecular-mechanics(MM)-solvent and ion pairs dissolved in molecular liquids are within the scope of this proposal. Thereby structure-forming effects on molecular liquids and the interplay between the different components can be investigated. New structures will be built according to the rationale of the knowledge gained from investigated systems by simple substitution at the side chains and of ions. Analyzing the calculated properties of these new structures will enable us to predict their behavior as solvents in comparison to well-known ionic liquids.