Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment
This work aims at proposing the nondestructive methane-carbon dioxide (CH(4)–CO(2)) replacement mechanism as an ecofriendly energy production technique from the natural gas hydrate reserves in seafloor and permanently frozen grounds. Although the experimental data is widely available in literature,...
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ftpubmed:oai:pubmedcentral.nih.gov:8850547 2023-05-15T17:11:51+02:00 Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment Palodkar, Avinash V. Dongre, Harshal J. Thakre, Niraj Jana, Amiya K. 2022-02-16 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8850547/ https://doi.org/10.1038/s41598-022-06583-z en eng Nature Publishing Group UK http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8850547/ http://dx.doi.org/10.1038/s41598-022-06583-z © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . CC-BY Sci Rep Article Text 2022 ftpubmed https://doi.org/10.1038/s41598-022-06583-z 2022-02-20T01:55:45Z This work aims at proposing the nondestructive methane-carbon dioxide (CH(4)–CO(2)) replacement mechanism as an ecofriendly energy production technique from the natural gas hydrate reserves in seafloor and permanently frozen grounds. Although the experimental data is widely available in literature, this replacement mechanism has not been elucidated at molecular level. In this contribution, we perform the microsecond level molecular dynamic simulations to evaluate two different CH(4)–CO(2) replacement mechanisms: (i) direct CH(4) displacement from hydrate structure, and (ii) dissociation of existing methane hydrate followed by a reformation of mixed CH(4)–CO(2) hydrates. For this, we analyze CH(4)–CO(2) replacement in three different modes i.e., CO(2) as a replacing agent in (i) absence of free water molecules, (ii) presence of free water molecules, and (iii) presence of salt ions and free water molecules. Despite slow kinetics in the first mode, pure CO(2) is observed to replace the methane more efficiently, while in the second mode, CO(2) forms a new mixed hydrate layer on the existing seed crystal. However, in the third mode, salt ions help in destabilizing the methane hydrate and allow CO(2) to form the hydrates. This proves that salt ions are favorable for CH(4)–CO(2) replacement. Text Methane hydrate PubMed Central (PMC) Scientific Reports 12 1 |
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Article Palodkar, Avinash V. Dongre, Harshal J. Thakre, Niraj Jana, Amiya K. Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
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Article |
description |
This work aims at proposing the nondestructive methane-carbon dioxide (CH(4)–CO(2)) replacement mechanism as an ecofriendly energy production technique from the natural gas hydrate reserves in seafloor and permanently frozen grounds. Although the experimental data is widely available in literature, this replacement mechanism has not been elucidated at molecular level. In this contribution, we perform the microsecond level molecular dynamic simulations to evaluate two different CH(4)–CO(2) replacement mechanisms: (i) direct CH(4) displacement from hydrate structure, and (ii) dissociation of existing methane hydrate followed by a reformation of mixed CH(4)–CO(2) hydrates. For this, we analyze CH(4)–CO(2) replacement in three different modes i.e., CO(2) as a replacing agent in (i) absence of free water molecules, (ii) presence of free water molecules, and (iii) presence of salt ions and free water molecules. Despite slow kinetics in the first mode, pure CO(2) is observed to replace the methane more efficiently, while in the second mode, CO(2) forms a new mixed hydrate layer on the existing seed crystal. However, in the third mode, salt ions help in destabilizing the methane hydrate and allow CO(2) to form the hydrates. This proves that salt ions are favorable for CH(4)–CO(2) replacement. |
format |
Text |
author |
Palodkar, Avinash V. Dongre, Harshal J. Thakre, Niraj Jana, Amiya K. |
author_facet |
Palodkar, Avinash V. Dongre, Harshal J. Thakre, Niraj Jana, Amiya K. |
author_sort |
Palodkar, Avinash V. |
title |
Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
title_short |
Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
title_full |
Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
title_fullStr |
Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
title_full_unstemmed |
Microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
title_sort |
microsecond molecular dynamics of methane–carbon dioxide swapping in pure and saline water environment |
publisher |
Nature Publishing Group UK |
publishDate |
2022 |
url |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8850547/ https://doi.org/10.1038/s41598-022-06583-z |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
Sci Rep |
op_relation |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8850547/ http://dx.doi.org/10.1038/s41598-022-06583-z |
op_rights |
© The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
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CC-BY |
op_doi |
https://doi.org/10.1038/s41598-022-06583-z |
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