Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations
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...
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fttudresden:oai:qucosa:de:qucosa:89253 2024-04-14T08:14:52+00:00 Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations Lorenz, Tommy Jäger, Andreas Breitkopf, Cornelia 2022 https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-892534 https://tud.qucosa.de/id/qucosa%3A89253 https://tud.qucosa.de/api/qucosa%3A89253/attachment/ATT-0/ eng eng Wiley-VCH 1522-2640 10.1002/cite.202200160 urn:nbn:de:bsz:14-qucosa2-892534 https://tud.qucosa.de/id/qucosa%3A89253 https://tud.qucosa.de/api/qucosa%3A89253/attachment/ATT-0/ info:eu-repo/semantics/openAccess Bulk modulus Cell potential Density-functional tight-binding Methane hydrates Volumenmodul Zellpotential Dichtefunktionale enge Bindung Methanhydrate info:eu-repo/classification/ddc/540 ddc:540 info:eu-repo/classification/ddc/660 ddc:660 info:eu-repo/semantics/publishedVersion doc-type:article info:eu-repo/semantics/article doc-type:Text 2022 fttudresden 2024-03-20T15:08:41Z 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 Dresden University of Technology: Qucosa Enge ENVELOPE(12.131,12.131,65.274,65.274) |
institution |
Open Polar |
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Dresden University of Technology: Qucosa |
op_collection_id |
fttudresden |
language |
English |
topic |
Bulk modulus Cell potential Density-functional tight-binding Methane hydrates Volumenmodul Zellpotential Dichtefunktionale enge Bindung Methanhydrate info:eu-repo/classification/ddc/540 ddc:540 info:eu-repo/classification/ddc/660 ddc:660 |
spellingShingle |
Bulk modulus Cell potential Density-functional tight-binding Methane hydrates Volumenmodul Zellpotential Dichtefunktionale enge Bindung Methanhydrate info:eu-repo/classification/ddc/540 ddc:540 info:eu-repo/classification/ddc/660 ddc:660 Lorenz, Tommy Jäger, Andreas Breitkopf, Cornelia Predicting Material Properties of Methane Hydrates with Cubic Crystal Structure Using Molecular Simulations |
topic_facet |
Bulk modulus Cell potential Density-functional tight-binding Methane hydrates Volumenmodul Zellpotential Dichtefunktionale enge Bindung Methanhydrate info:eu-repo/classification/ddc/540 ddc:540 info:eu-repo/classification/ddc/660 ddc:660 |
description |
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 |
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-VCH |
publishDate |
2022 |
url |
https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-892534 https://tud.qucosa.de/id/qucosa%3A89253 https://tud.qucosa.de/api/qucosa%3A89253/attachment/ATT-0/ |
long_lat |
ENVELOPE(12.131,12.131,65.274,65.274) |
geographic |
Enge |
geographic_facet |
Enge |
genre |
Methane hydrate permafrost |
genre_facet |
Methane hydrate permafrost |
op_relation |
1522-2640 10.1002/cite.202200160 urn:nbn:de:bsz:14-qucosa2-892534 https://tud.qucosa.de/id/qucosa%3A89253 https://tud.qucosa.de/api/qucosa%3A89253/attachment/ATT-0/ |
op_rights |
info:eu-repo/semantics/openAccess |
_version_ |
1796313112120393728 |