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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...

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Autores principales: Vázquez-Montelongo, Erik Antonio, Vázquez-Cervantes, José Enrique, Cisneros, G. Andrés
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7037047/
https://www.ncbi.nlm.nih.gov/pubmed/31973103
http://dx.doi.org/10.3390/ijms21030697
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author Vázquez-Montelongo, Erik Antonio
Vázquez-Cervantes, José Enrique
Cisneros, G. Andrés
author_facet Vázquez-Montelongo, Erik Antonio
Vázquez-Cervantes, José Enrique
Cisneros, G. Andrés
author_sort Vázquez-Montelongo, Erik Antonio
collection PubMed
description 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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spelling pubmed-70370472020-03-11 Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids Vázquez-Montelongo, Erik Antonio Vázquez-Cervantes, José Enrique Cisneros, G. Andrés Int J Mol Sci Review 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. MDPI 2020-01-21 /pmc/articles/PMC7037047/ /pubmed/31973103 http://dx.doi.org/10.3390/ijms21030697 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Vázquez-Montelongo, Erik Antonio
Vázquez-Cervantes, José Enrique
Cisneros, G. Andrés
Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
title Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
title_full Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
title_fullStr Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
title_full_unstemmed Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
title_short Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
title_sort current status of amoeba–il: a multipolar/polarizable force field for ionic liquids
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7037047/
https://www.ncbi.nlm.nih.gov/pubmed/31973103
http://dx.doi.org/10.3390/ijms21030697
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