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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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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. |
format | Online Article Text |
id | pubmed-7037047 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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