Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds

The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it ionization} of hydrogen-bonded water molecules occurs around...

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Bibliographic Details
Main Authors: Iitaka, Toshiaki, Ebisuzaki, Toshikazu
Format: Text
Language:unknown
Published: arXiv 2003
Subjects:
Materials Science cond-mat.mtrl-sci
FOS Physical sciences
Methane hydrate
Online Access:https://dx.doi.org/10.48550/arxiv.cond-mat/0306714
https://arxiv.org/abs/cond-mat/0306714
id ftdatacite:10.48550/arxiv.cond-mat/0306714
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spelling ftdatacite:10.48550/arxiv.cond-mat/0306714 2023-05-15T17:11:40+02:00 Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds Iitaka, Toshiaki Ebisuzaki, Toshikazu 2003 https://dx.doi.org/10.48550/arxiv.cond-mat/0306714 https://arxiv.org/abs/cond-mat/0306714 unknown arXiv https://dx.doi.org/10.1103/physrevb.68.172105 Assumed arXiv.org perpetual, non-exclusive license to distribute this article for submissions made before January 2004 http://arxiv.org/licenses/assumed-1991-2003/ Materials Science cond-mat.mtrl-sci FOS Physical sciences article-journal Article ScholarlyArticle Text 2003 ftdatacite https://doi.org/10.48550/arxiv.cond-mat/0306714 https://doi.org/10.1103/physrevb.68.172105 2022-04-01T16:34:17Z The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it ionization} of hydrogen-bonded water molecules occurs around 40GPa and {\it centering} or symmetrization of hydrogen-bonds occurs around 70 GPa. These pressures are much lower compared with ioninzation around 55 GPa and centering around 100 GPa in pure ice. The transition may be observed with low-temperature IR/Raman spectroscopy of OH stretching modes or neutron diffraction. Text Methane hydrate DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
topic Materials Science cond-mat.mtrl-sci
FOS Physical sciences
spellingShingle Materials Science cond-mat.mtrl-sci
FOS Physical sciences
Iitaka, Toshiaki
Ebisuzaki, Toshikazu
Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds
topic_facet Materials Science cond-mat.mtrl-sci
FOS Physical sciences
description The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it ionization} of hydrogen-bonded water molecules occurs around 40GPa and {\it centering} or symmetrization of hydrogen-bonds occurs around 70 GPa. These pressures are much lower compared with ioninzation around 55 GPa and centering around 100 GPa in pure ice. The transition may be observed with low-temperature IR/Raman spectroscopy of OH stretching modes or neutron diffraction.
format Text
author Iitaka, Toshiaki
Ebisuzaki, Toshikazu
author_facet Iitaka, Toshiaki
Ebisuzaki, Toshikazu
author_sort Iitaka, Toshiaki
title Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds
title_short Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds
title_full Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds
title_fullStr Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds
title_full_unstemmed Methane Hydrate under High Pressure: Searching for Centering of Hydrogen Bonds
title_sort methane hydrate under high pressure: searching for centering of hydrogen bonds
publisher arXiv
publishDate 2003
url https://dx.doi.org/10.48550/arxiv.cond-mat/0306714
https://arxiv.org/abs/cond-mat/0306714
genre Methane hydrate
genre_facet Methane hydrate
op_relation https://dx.doi.org/10.1103/physrevb.68.172105
op_rights Assumed arXiv.org perpetual, non-exclusive license to distribute this article for submissions made before January 2004
http://arxiv.org/licenses/assumed-1991-2003/
op_doi https://doi.org/10.48550/arxiv.cond-mat/0306714
https://doi.org/10.1103/physrevb.68.172105
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