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Understanding ionic liquids from theoretical methods
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DOI：10.1016/j.molliq.2013.08.015.png)
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Abstract
En 中文
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. (C) 2013 Elsevier B.V. All rights reserved.
Keywords:
Ionic liquids
Quantum chemistry
Ab initio molecular dynamics simulations
Dispersion interactions
Molecular dynamics simulations
CO2 absorption
Mixtures
Solvent Effects
Journal
IF:
5.2
Papers:
2.5W
Citations:
9.0W