Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations
Abstract Formation of gas hydrates is an important feature of water systems. It occurs undesirably in natural gas pipelines, but also in deep‐sea deposits and unfreezing permafrost. However, the natural occurrence is of particular interest because methane hydrates have one of the highest energy dens...
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crwiley:10.1002/cite.202200160 2024-06-02T08:10:24+00:00 Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations Lorenz, Tommy Jäger, Andreas Breitkopf, Cornelia 2022 http://dx.doi.org/10.1002/cite.202200160 https://onlinelibrary.wiley.com/doi/pdf/10.1002/cite.202200160 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/cite.202200160 en eng Wiley http://creativecommons.org/licenses/by-nc-nd/4.0/ Chemie Ingenieur Technik volume 95, issue 3, page 344-352 ISSN 0009-286X 1522-2640 journal-article 2022 crwiley https://doi.org/10.1002/cite.202200160 2024-05-03T11:31:20Z Abstract Formation of gas hydrates is an important feature of water systems. It occurs undesirably in natural gas pipelines, but also in deep‐sea deposits and unfreezing permafrost. However, the natural occurrence is of particular interest because methane hydrates have one of the highest energy densities of all naturally occurring forms of methane. Therefore, an accurate description of its thermodynamic properties is required. In this work, we demonstrate how the material properties of methane hydrate can be more easily calculated compared to ab initio methods. Furthermore, it is shown how the material properties depend on the cage occupancy by using the comparably fast self‐consistent‐charge density‐functional tight‐binding (SCC‐DFTB) method. The cell potential is calculated and compared to a numerical as well as an ab initio model, and is in good agreement with the literature. Article in Journal/Newspaper Methane hydrate permafrost Wiley Online Library Chemie Ingenieur Technik 95 3 344 352 |
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Wiley Online Library |
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crwiley |
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English |
description |
Abstract Formation of gas hydrates is an important feature of water systems. It occurs undesirably in natural gas pipelines, but also in deep‐sea deposits and unfreezing permafrost. However, the natural occurrence is of particular interest because methane hydrates have one of the highest energy densities of all naturally occurring forms of methane. Therefore, an accurate description of its thermodynamic properties is required. In this work, we demonstrate how the material properties of methane hydrate can be more easily calculated compared to ab initio methods. Furthermore, it is shown how the material properties depend on the cage occupancy by using the comparably fast self‐consistent‐charge density‐functional tight‐binding (SCC‐DFTB) method. The cell potential is calculated and compared to a numerical as well as an ab initio model, and is in good agreement with the literature. |
format |
Article in Journal/Newspaper |
author |
Lorenz, Tommy Jäger, Andreas Breitkopf, Cornelia |
spellingShingle |
Lorenz, Tommy Jäger, Andreas Breitkopf, Cornelia Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
author_facet |
Lorenz, Tommy Jäger, Andreas Breitkopf, Cornelia |
author_sort |
Lorenz, Tommy |
title |
Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
title_short |
Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
title_full |
Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
title_fullStr |
Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
title_full_unstemmed |
Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
title_sort |
predicting material properties of methane hydrates with cubic crystal structure using molecular simulations |
publisher |
Wiley |
publishDate |
2022 |
url |
http://dx.doi.org/10.1002/cite.202200160 https://onlinelibrary.wiley.com/doi/pdf/10.1002/cite.202200160 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/cite.202200160 |
genre |
Methane hydrate permafrost |
genre_facet |
Methane hydrate permafrost |
op_source |
Chemie Ingenieur Technik volume 95, issue 3, page 344-352 ISSN 0009-286X 1522-2640 |
op_rights |
http://creativecommons.org/licenses/by-nc-nd/4.0/ |
op_doi |
https://doi.org/10.1002/cite.202200160 |
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Chemie Ingenieur Technik |
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95 |
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3 |
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344 |
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352 |
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