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

Overview

Journal Int J Mol Sci

Publisher MDPI

Specialties Biochemistry
Chemistry
Molecular Biology

Date 2020 Jan 25

PMID 31973103

Citations 7

Authors

Erik Antonio Vazquez-Montelongo

Jose Enrique Vazquez-Cervantes

G Andres Cisneros

Affiliations

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Abstract

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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