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Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O

[Image: see text] Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to desc...

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Autores principales: Heijmans, Koen, Tranca, Ionut C., Smeulders, David M. J., Vlugt, Thijs J. H., Gaastra-Nedea, Silvia V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808213/
https://www.ncbi.nlm.nih.gov/pubmed/33350819
http://dx.doi.org/10.1021/acs.jctc.0c00876
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author Heijmans, Koen
Tranca, Ionut C.
Smeulders, David M. J.
Vlugt, Thijs J. H.
Gaastra-Nedea, Silvia V.
author_facet Heijmans, Koen
Tranca, Ionut C.
Smeulders, David M. J.
Vlugt, Thijs J. H.
Gaastra-Nedea, Silvia V.
author_sort Heijmans, Koen
collection PubMed
description [Image: see text] Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to describe the vapor–liquid equilibrium (VLE). Two new reactive force fields (ReaxFF) for CO(2) and H(2)O are developed, which are capable of not only modeling bond breaking and formation in reactive environments but also predicting their VLEs at saturation conditions. These new force fields include extra terms (ReaxFF-lg) to improve the long-range interactions between the molecules. For validation, we have developed a new Gibbs ensemble Monte Carlo (GEMC–ReaxFF) approach to predict the VLE. Computed VLE data show good agreement with National Institute of Standards and Technology reference data as well as existing nonreactive force fields. This validation proves the applicability of the GEMC–ReaxFF method to test new reactive force fields, and simultaneously it proves the applicability to extend newly developed ReaxFF force fields to other more complex reactive systems.
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spelling pubmed-78082132021-01-15 Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O Heijmans, Koen Tranca, Ionut C. Smeulders, David M. J. Vlugt, Thijs J. H. Gaastra-Nedea, Silvia V. J Chem Theory Comput [Image: see text] Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to describe the vapor–liquid equilibrium (VLE). Two new reactive force fields (ReaxFF) for CO(2) and H(2)O are developed, which are capable of not only modeling bond breaking and formation in reactive environments but also predicting their VLEs at saturation conditions. These new force fields include extra terms (ReaxFF-lg) to improve the long-range interactions between the molecules. For validation, we have developed a new Gibbs ensemble Monte Carlo (GEMC–ReaxFF) approach to predict the VLE. Computed VLE data show good agreement with National Institute of Standards and Technology reference data as well as existing nonreactive force fields. This validation proves the applicability of the GEMC–ReaxFF method to test new reactive force fields, and simultaneously it proves the applicability to extend newly developed ReaxFF force fields to other more complex reactive systems. American Chemical Society 2020-12-22 2021-01-12 /pmc/articles/PMC7808213/ /pubmed/33350819 http://dx.doi.org/10.1021/acs.jctc.0c00876 Text en © 2020 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Heijmans, Koen
Tranca, Ionut C.
Smeulders, David M. J.
Vlugt, Thijs J. H.
Gaastra-Nedea, Silvia V.
Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O
title Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O
title_full Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O
title_fullStr Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O
title_full_unstemmed Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O
title_short Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O
title_sort gibbs ensemble monte carlo for reactive force fields to determine the vapor–liquid equilibrium of co(2) and h(2)o
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808213/
https://www.ncbi.nlm.nih.gov/pubmed/33350819
http://dx.doi.org/10.1021/acs.jctc.0c00876
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