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

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 hav...

Full description

Saved in:
Bibliographic Details
Published in:International journal of molecular sciences 2020-01, Vol.21 (3), p.697
Main Authors: Vázquez-Montelongo, Erik Antonio, Vázquez-Cervantes, José Enrique, Cisneros, G Andrés
Format: Article
Language:English
Subjects:
Amoeba
Aniline
Anions
computational property prediction
Computer applications
Investigations
Ionic liquids
Molecular dynamics
multipolar/polarizable force field
Parameterization
qm/mm
Quantum mechanics
Review
Simulation
Water exchange
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms21030697