期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 21, 期 3, 页码 -出版社
MDPI
DOI: 10.3390/ijms21030697
关键词
ionic liquids; multipolar/polarizable force field; QM/MM; molecular dynamics; computational property prediction
资金
- CONACYT
- NSF [1856162, CHE-1531468]
- Department of Chemistry
Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA-IL. The parametrization approach for AMOEBA-IL relies on the reproduction of total quantum mechanical (QM) intermolecular interaction energies and QM energy decomposition analysis. This approach has been used to develop parameters for imidazolium- and pyrrolidinium-based ILs coupled with various inorganic anions. AMOEBA-IL has been used to investigate and predict the properties of a variety of systems including neat ILs and IL mixtures, water exchange reactions on lanthanide ions in IL mixtures, IL-based liquid-liquid extraction, and effects of ILs on an aniline protection reaction.
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