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Open AccessReview

Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids

1
Department of Chemistry, University of North Texas, Denton, TX 76201, USA
2
Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, TX 76201, USA
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2020, 21(3), 697; https://doi.org/10.3390/ijms21030697
Received: 13 December 2019 / Revised: 11 January 2020 / Accepted: 16 January 2020 / Published: 21 January 2020
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. View Full-Text
Keywords: ionic liquids; multipolar/polarizable force field; QM/MM; molecular dynamics; computational property prediction ionic liquids; multipolar/polarizable force field; QM/MM; molecular dynamics; computational property prediction
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Vázquez-Montelongo, E.A.; Vázquez-Cervantes, J.E.; Cisneros, G.A. Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids. Int. J. Mol. Sci. 2020, 21, 697.

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