Methane Hydrate Structure I Dissociation Process and Free Surface Analysis.
Methane hydrates are crystalline solids of water that contain methane molecules trapped inside their molecular cavities. Gas hydrates with methane as a guest molecule form structure I hydrates with two small dodecahedral cages and six tetra decahedral large cages. This study assesses the influence o...
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ftpubmed:38720993 2024-06-09T07:47:42+00:00 Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. Duenas, Dianalaura Cueto Dunn-Rankin, Derek Chien, Yu-Chien 2024 May 02 https://doi.org/10.1021/acs.energyfuels.4c00267 https://pubmed.ncbi.nlm.nih.gov/38720993 https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11075011/ eng eng https://doi.org/10.1021/acs.energyfuels.4c00267 https://pubmed.ncbi.nlm.nih.gov/38720993 https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11075011/ © 2024 The Authors. Published by American Chemical Society. Energy Fuels ISSN:0887-0624 Volume:38 Issue:9 Journal Article 2024 ftpubmed https://doi.org/10.1021/acs.energyfuels.4c00267 2024-05-10T16:03:00Z Methane hydrates are crystalline solids of water that contain methane molecules trapped inside their molecular cavities. Gas hydrates with methane as a guest molecule form structure I hydrates with two small dodecahedral cages and six tetra decahedral large cages. This study assesses the influence of occupation and the behavior of methane release from the molecular perspective during the dissociation process, particularly for the purpose of testing a series of molecular dynamics simulations. The dissociation cases conducted include an ideal 4 × 4 × 4 and 2 × 2 × 2 supercell methane hydrate system while inducing dissociation with two different types of temperature-rising functions for understanding the limitation and capability. These temperature-rising functions are temperature ramping and a single temperature step simulating in 5-7 various conditions. Temperature step results showed the earliest dissociation starting 50 ps into the simulation at an ΔT of 100 K, while at an ΔT of 80 K, dissociation was not observed. There was not a distinct dissociation preference observed between large and small cages, so it appears that the dissociation affects the entire structure uniformly when temperature increases are applied throughout the system rather than transport from a boundary. Temperature ramping simulations showed that the dissociation temperature increased with a higher heating rate. The mean-squared displacement results for the oxygen atoms in the water molecules at a high heating rate of 400 TK/s showed behavior similar to that for methane gas. As in the temperature step simulation, there were no clear differences in dissociation between large and small cages, which suggested homogeneous dissociation in all cases. Finally, a coordination analysis was performed on a 3 × 4 × 4 structure I methane hydrate with two free surfaces to demonstrate clear free surface boundaries and its location. Article in Journal/Newspaper Methane hydrate PubMed Central (PMC) Energy & Fuels 38 9 7862 7872 |
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Methane hydrates are crystalline solids of water that contain methane molecules trapped inside their molecular cavities. Gas hydrates with methane as a guest molecule form structure I hydrates with two small dodecahedral cages and six tetra decahedral large cages. This study assesses the influence of occupation and the behavior of methane release from the molecular perspective during the dissociation process, particularly for the purpose of testing a series of molecular dynamics simulations. The dissociation cases conducted include an ideal 4 × 4 × 4 and 2 × 2 × 2 supercell methane hydrate system while inducing dissociation with two different types of temperature-rising functions for understanding the limitation and capability. These temperature-rising functions are temperature ramping and a single temperature step simulating in 5-7 various conditions. Temperature step results showed the earliest dissociation starting 50 ps into the simulation at an ΔT of 100 K, while at an ΔT of 80 K, dissociation was not observed. There was not a distinct dissociation preference observed between large and small cages, so it appears that the dissociation affects the entire structure uniformly when temperature increases are applied throughout the system rather than transport from a boundary. Temperature ramping simulations showed that the dissociation temperature increased with a higher heating rate. The mean-squared displacement results for the oxygen atoms in the water molecules at a high heating rate of 400 TK/s showed behavior similar to that for methane gas. As in the temperature step simulation, there were no clear differences in dissociation between large and small cages, which suggested homogeneous dissociation in all cases. Finally, a coordination analysis was performed on a 3 × 4 × 4 structure I methane hydrate with two free surfaces to demonstrate clear free surface boundaries and its location. |
format |
Article in Journal/Newspaper |
author |
Duenas, Dianalaura Cueto Dunn-Rankin, Derek Chien, Yu-Chien |
spellingShingle |
Duenas, Dianalaura Cueto Dunn-Rankin, Derek Chien, Yu-Chien Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. |
author_facet |
Duenas, Dianalaura Cueto Dunn-Rankin, Derek Chien, Yu-Chien |
author_sort |
Duenas, Dianalaura Cueto |
title |
Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. |
title_short |
Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. |
title_full |
Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. |
title_fullStr |
Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. |
title_full_unstemmed |
Methane Hydrate Structure I Dissociation Process and Free Surface Analysis. |
title_sort |
methane hydrate structure i dissociation process and free surface analysis. |
publishDate |
2024 |
url |
https://doi.org/10.1021/acs.energyfuels.4c00267 https://pubmed.ncbi.nlm.nih.gov/38720993 https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11075011/ |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
Energy Fuels ISSN:0887-0624 Volume:38 Issue:9 |
op_relation |
https://doi.org/10.1021/acs.energyfuels.4c00267 https://pubmed.ncbi.nlm.nih.gov/38720993 https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11075011/ |
op_rights |
© 2024 The Authors. Published by American Chemical Society. |
op_doi |
https://doi.org/10.1021/acs.energyfuels.4c00267 |
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Energy & Fuels |
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38 |
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9 |
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7862 |
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7872 |
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1801379019325702144 |