Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials

[Image: see text] We explore the role of molten nitrate interfaces on MgO surface treatment for improving the reversibility of thermochemical energy storage via sorption and desorption of water or CO(2). Our molecular dynamics simulations focus on melts of LiNO(3), NaNO(3), KNO(3), and the triple eu...

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Autores principales: Shkatulov, Alexandr, Becit, Bahanur, Zahn, Dirk
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9118408/
https://www.ncbi.nlm.nih.gov/pubmed/35601303
http://dx.doi.org/10.1021/acsomega.2c00095
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author Shkatulov, Alexandr
Becit, Bahanur
Zahn, Dirk
author_facet Shkatulov, Alexandr
Becit, Bahanur
Zahn, Dirk
author_sort Shkatulov, Alexandr
collection PubMed
description [Image: see text] We explore the role of molten nitrate interfaces on MgO surface treatment for improving the reversibility of thermochemical energy storage via sorption and desorption of water or CO(2). Our molecular dynamics simulations focus on melts of LiNO(3), NaNO(3), KNO(3), and the triple eutectic mixture Li(0.38)Na(0.18)K(0.44)NO(3) on the surface of MgO to provide atomic scale details of adsorbed layers and to rationalize interface energies. On this basis, a thermodynamic model is elaborated to characterize the effect of nitrate melts on the dehydration of Mg(OH)(2) and to quantitatively explain the difference in dehydration temperatures of intact and LiNO(3)-doped Mg(OH)(2).
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spelling pubmed-91184082022-05-20 Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials Shkatulov, Alexandr Becit, Bahanur Zahn, Dirk ACS Omega [Image: see text] We explore the role of molten nitrate interfaces on MgO surface treatment for improving the reversibility of thermochemical energy storage via sorption and desorption of water or CO(2). Our molecular dynamics simulations focus on melts of LiNO(3), NaNO(3), KNO(3), and the triple eutectic mixture Li(0.38)Na(0.18)K(0.44)NO(3) on the surface of MgO to provide atomic scale details of adsorbed layers and to rationalize interface energies. On this basis, a thermodynamic model is elaborated to characterize the effect of nitrate melts on the dehydration of Mg(OH)(2) and to quantitatively explain the difference in dehydration temperatures of intact and LiNO(3)-doped Mg(OH)(2). American Chemical Society 2022-05-02 /pmc/articles/PMC9118408/ /pubmed/35601303 http://dx.doi.org/10.1021/acsomega.2c00095 Text en © 2022 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 Shkatulov, Alexandr
Becit, Bahanur
Zahn, Dirk
Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials
title Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials
title_full Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials
title_fullStr Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials
title_full_unstemmed Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials
title_short Molecular Dynamics Simulations of Nitrate/MgO Interfaces and Understanding Metastability of Thermochemical Materials
title_sort molecular dynamics simulations of nitrate/mgo interfaces and understanding metastability of thermochemical materials
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9118408/
https://www.ncbi.nlm.nih.gov/pubmed/35601303
http://dx.doi.org/10.1021/acsomega.2c00095
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AT zahndirk moleculardynamicssimulationsofnitratemgointerfacesandunderstandingmetastabilityofthermochemicalmaterials

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