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Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure
Using molecular dynamics, the evolution of a metastable solution for “methane + water” was studied for concentrations of 3.36, 6.5, 9.45, 12.2, and 14.8 mol% methane at 270 K and 1 bar during 100 ns. We have found the intriguing behavior of the system containing over 10,000 water molecules: the form...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10095827/ https://www.ncbi.nlm.nih.gov/pubmed/37049727 http://dx.doi.org/10.3390/molecules28072960 |
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author | Belosludov, Rodion V. Gets, Kirill V. Zhdanov, Ravil K. Bozhko, Yulia Y. Belosludov, Vladimir R. Chen, Li-Jen Kawazoe, Yoshiyuki |
author_facet | Belosludov, Rodion V. Gets, Kirill V. Zhdanov, Ravil K. Bozhko, Yulia Y. Belosludov, Vladimir R. Chen, Li-Jen Kawazoe, Yoshiyuki |
author_sort | Belosludov, Rodion V. |
collection | PubMed |
description | Using molecular dynamics, the evolution of a metastable solution for “methane + water” was studied for concentrations of 3.36, 6.5, 9.45, 12.2, and 14.8 mol% methane at 270 K and 1 bar during 100 ns. We have found the intriguing behavior of the system containing over 10,000 water molecules: the formation of hydrate-like structures is observed at 6.5 and 9.45 mol% concentrations throughout the entire solution volume. This formation of “blobs” and the following amorphous hydrate were studied. The creation of a metastable methane solution through supersaturation is the key to triggering the collective process of hydrate formation under low pressure. Even the first stage (0–1 ns), before the first fluctuating cavities appear, is a collective process of H-bond network reorganization. The formation of fluctuation cavities appears before steady hydrate growth begins and is associated with a preceding uniform increase in the water molecule’s tetrahedrality. Later, the constantly presented hydrate cavities become the foundation for a few independent hydrate nucleation centers, this evolution is consistent with the labile cluster and local structure hypotheses. This new mechanism of hydrogen-bond network reorganization depends on the entropy of the cavity arrangement of the guest molecules in the hydrate lattice and leads to hydrate growth. |
format | Online Article Text |
id | pubmed-10095827 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-100958272023-04-13 Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure Belosludov, Rodion V. Gets, Kirill V. Zhdanov, Ravil K. Bozhko, Yulia Y. Belosludov, Vladimir R. Chen, Li-Jen Kawazoe, Yoshiyuki Molecules Article Using molecular dynamics, the evolution of a metastable solution for “methane + water” was studied for concentrations of 3.36, 6.5, 9.45, 12.2, and 14.8 mol% methane at 270 K and 1 bar during 100 ns. We have found the intriguing behavior of the system containing over 10,000 water molecules: the formation of hydrate-like structures is observed at 6.5 and 9.45 mol% concentrations throughout the entire solution volume. This formation of “blobs” and the following amorphous hydrate were studied. The creation of a metastable methane solution through supersaturation is the key to triggering the collective process of hydrate formation under low pressure. Even the first stage (0–1 ns), before the first fluctuating cavities appear, is a collective process of H-bond network reorganization. The formation of fluctuation cavities appears before steady hydrate growth begins and is associated with a preceding uniform increase in the water molecule’s tetrahedrality. Later, the constantly presented hydrate cavities become the foundation for a few independent hydrate nucleation centers, this evolution is consistent with the labile cluster and local structure hypotheses. This new mechanism of hydrogen-bond network reorganization depends on the entropy of the cavity arrangement of the guest molecules in the hydrate lattice and leads to hydrate growth. MDPI 2023-03-26 /pmc/articles/PMC10095827/ /pubmed/37049727 http://dx.doi.org/10.3390/molecules28072960 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Belosludov, Rodion V. Gets, Kirill V. Zhdanov, Ravil K. Bozhko, Yulia Y. Belosludov, Vladimir R. Chen, Li-Jen Kawazoe, Yoshiyuki Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure |
title | Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure |
title_full | Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure |
title_fullStr | Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure |
title_full_unstemmed | Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure |
title_short | Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure |
title_sort | molecular dynamics study of clathrate-like ordering of water in supersaturated methane solution at low pressure |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10095827/ https://www.ncbi.nlm.nih.gov/pubmed/37049727 http://dx.doi.org/10.3390/molecules28072960 |
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