Understanding ionic liquids from theoretical methods

作者：Zahn Stefan; Brehm Martin; Bruessel Marc; Holloczki Oldamur; Kohagen Miriam; Lehmann Sebastian; Malberg Friedrich; Pensado Alfonso Sanmartin; Schoeppke Matthias; Weber Henry; Kirchner Barbara^*

来源：Journal of Molecular Liquids, 2014, 192: 71-76.

DOI：10.1016/j.molliq.2013.08.015

• Ionic liquids
• Quantum chemistry
• Ab initio molecular dynamics simulations
• Dispersion interactions
• Molecular dynamics simulations
• CO2 absorption
• Mixtures
• Solvent Effects

We present a short overview of our results which have been obtained from theoretical investigations during the period of the SPP-1191 priority program. The liquid state of imidazolium-based ionic liquids and protic ionic liquids has been studied intensively in our group not only mainly from ab initio molecular dynamics simulations, but also from classical molecular dynamics simulations. Hydrogen bonds and intermolecular forces have also been examined by quantum chemical methods, and their influence on molecular and macroscopic properties is reviewed here. We have extended our investigations to the gas phase which has been studied from both classical and ab initio molecular dynamics simulations. More insights into water(-impurities) ionic liquid interactions have been gained, and mixtures of ionic liquids have been explored. The mechanism of reactions in ionic liquids and solute ionic liquid relationships as well as cation and anion effects which is reflected in either an active or a passive role of the ionic liquid have been considered.

• 出版日期2014-4