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Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)

[Image: see text] Thermochemical heat-storage applications, based on the reversible endo-/exothermic hydration reaction of salts, are intensively investigated to search for compact heat-storage devices. To achieve a truly valuable storage system, progressively complex salts are investigated. For the...

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Autores principales: Heijmans, Koen, Tranca, Ionut C., Chang, Ming-Wen, Vlugt, Thijs J. H., Gaastra-Nedea, Silvia V., Smeulders, David M. J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8655925/
https://www.ncbi.nlm.nih.gov/pubmed/34901597
http://dx.doi.org/10.1021/acsomega.1c03909
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author Heijmans, Koen
Tranca, Ionut C.
Chang, Ming-Wen
Vlugt, Thijs J. H.
Gaastra-Nedea, Silvia V.
Smeulders, David M. J.
author_facet Heijmans, Koen
Tranca, Ionut C.
Chang, Ming-Wen
Vlugt, Thijs J. H.
Gaastra-Nedea, Silvia V.
Smeulders, David M. J.
author_sort Heijmans, Koen
collection PubMed
description [Image: see text] Thermochemical heat-storage applications, based on the reversible endo-/exothermic hydration reaction of salts, are intensively investigated to search for compact heat-storage devices. To achieve a truly valuable storage system, progressively complex salts are investigated. For these salts, the equilibrium temperature and pressure conditions are not always easy to predict. However, these conditions are crucial for the design of thermochemical heat-storage systems. A biased grand-canonical Monte Carlo (GCMC) tool is developed, enabling the study of equilibrium conditions at the molecular level. The GCMC algorithm is combined with reactive force field molecular dynamics (ReaxFF), which allows bond formation within the simulation. The Weeks–Chandler–Andersen (WCA) potential is used to scan multiple trial positions for the GCMC algorithm at a small cost. The most promising trial positions can be selected for recomputation with the more expensive ReaxFF. The developed WCA–ReaxFF–GCMC tool was used to study the hydration of MgCl(2)·nH(2)O. The simulation results show a good agreement with experimental and thermodynamic equilibriums for multiple hydration levels. The hydration shows that water, present at the surface of crystalline salt, deforms the surface layers and promotes further hydration of these deformed layers. Additionally, the WCA–ReaxFF–GCMC algorithm can be used to study other, non-TCM-related, reactive sorption processes.
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spelling pubmed-86559252021-12-10 Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2) Heijmans, Koen Tranca, Ionut C. Chang, Ming-Wen Vlugt, Thijs J. H. Gaastra-Nedea, Silvia V. Smeulders, David M. J. ACS Omega [Image: see text] Thermochemical heat-storage applications, based on the reversible endo-/exothermic hydration reaction of salts, are intensively investigated to search for compact heat-storage devices. To achieve a truly valuable storage system, progressively complex salts are investigated. For these salts, the equilibrium temperature and pressure conditions are not always easy to predict. However, these conditions are crucial for the design of thermochemical heat-storage systems. A biased grand-canonical Monte Carlo (GCMC) tool is developed, enabling the study of equilibrium conditions at the molecular level. The GCMC algorithm is combined with reactive force field molecular dynamics (ReaxFF), which allows bond formation within the simulation. The Weeks–Chandler–Andersen (WCA) potential is used to scan multiple trial positions for the GCMC algorithm at a small cost. The most promising trial positions can be selected for recomputation with the more expensive ReaxFF. The developed WCA–ReaxFF–GCMC tool was used to study the hydration of MgCl(2)·nH(2)O. The simulation results show a good agreement with experimental and thermodynamic equilibriums for multiple hydration levels. The hydration shows that water, present at the surface of crystalline salt, deforms the surface layers and promotes further hydration of these deformed layers. Additionally, the WCA–ReaxFF–GCMC algorithm can be used to study other, non-TCM-related, reactive sorption processes. American Chemical Society 2021-11-25 /pmc/articles/PMC8655925/ /pubmed/34901597 http://dx.doi.org/10.1021/acsomega.1c03909 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Heijmans, Koen
Tranca, Ionut C.
Chang, Ming-Wen
Vlugt, Thijs J. H.
Gaastra-Nedea, Silvia V.
Smeulders, David M. J.
Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
title Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
title_full Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
title_fullStr Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
title_full_unstemmed Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
title_short Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
title_sort reactive grand-canonical monte carlo simulations for modeling hydration of mgcl(2)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8655925/
https://www.ncbi.nlm.nih.gov/pubmed/34901597
http://dx.doi.org/10.1021/acsomega.1c03909
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