H-bond symmetrization in high pressure methane hydrate
International audience First-principle molecular dynamics simulations of methane hydrate MH-III, including the quantum properties of the hydrogen nuclei, were carried out at pressures in the 5-65 GPa range, in order to observe the H-bond symmetrization at high pressure and at room temperature. Accor...
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ftsorbonneuniv:oai:HAL:hal-01985288v1 2023-11-05T03:43:25+01:00 H-bond symmetrization in high pressure methane hydrate Schaack, Sofiane Depondt, Philippe Finocchi, Fabio, R.D. Oxydes en basses dimensions (INSP-E9) Institut des Nanosciences de Paris (INSP) Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS) Paris, France 2016-06-13 https://hal.science/hal-01985288 https://hal.science/hal-01985288/document https://hal.science/hal-01985288/file/Schaack_2018_J._Phys.__Conf._Ser._1136_012018.pdf https://doi.org/10.1088/1742-6596/1136/1/012018 en eng HAL CCSD info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-6596/1136/1/012018 hal-01985288 https://hal.science/hal-01985288 https://hal.science/hal-01985288/document https://hal.science/hal-01985288/file/Schaack_2018_J._Phys.__Conf._Ser._1136_012018.pdf doi:10.1088/1742-6596/1136/1/012018 info:eu-repo/semantics/OpenAccess IUPAP https://hal.science/hal-01985288 IUPAP, Jun 2016, Paris, France. pp.012018, ⟨10.1088/1742-6596/1136/1/012018⟩ [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] info:eu-repo/semantics/conferenceObject Conference papers 2016 ftsorbonneuniv https://doi.org/10.1088/1742-6596/1136/1/012018 2023-10-10T23:55:07Z International audience First-principle molecular dynamics simulations of methane hydrate MH-III, including the quantum properties of the hydrogen nuclei, were carried out at pressures in the 5-65 GPa range, in order to observe the H-bond symmetrization at high pressure and at room temperature. According to our simulations, the symmetrization transition takes place around 40 GPa and is little dependent on isotope substitution. We find that, consistently with the rather complex crystal structure of MH-III, the transition is much more convoluted in the hydrate than in ices VII and X. In methane hydrate, due to the presence of non equivalent O ions with distinct O-O distances, the dissimilar H bonds symmetrize in a pressure domain rather than at a single critical pressure. Conference Object Methane hydrate HAL Sorbonne Université Journal of Physics: Conference Series 1136 012018 |
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HAL Sorbonne Université |
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ftsorbonneuniv |
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English |
topic |
[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] |
spellingShingle |
[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] Schaack, Sofiane Depondt, Philippe Finocchi, Fabio, R.D. H-bond symmetrization in high pressure methane hydrate |
topic_facet |
[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] |
description |
International audience First-principle molecular dynamics simulations of methane hydrate MH-III, including the quantum properties of the hydrogen nuclei, were carried out at pressures in the 5-65 GPa range, in order to observe the H-bond symmetrization at high pressure and at room temperature. According to our simulations, the symmetrization transition takes place around 40 GPa and is little dependent on isotope substitution. We find that, consistently with the rather complex crystal structure of MH-III, the transition is much more convoluted in the hydrate than in ices VII and X. In methane hydrate, due to the presence of non equivalent O ions with distinct O-O distances, the dissimilar H bonds symmetrize in a pressure domain rather than at a single critical pressure. |
author2 |
Oxydes en basses dimensions (INSP-E9) Institut des Nanosciences de Paris (INSP) Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS) |
format |
Conference Object |
author |
Schaack, Sofiane Depondt, Philippe Finocchi, Fabio, R.D. |
author_facet |
Schaack, Sofiane Depondt, Philippe Finocchi, Fabio, R.D. |
author_sort |
Schaack, Sofiane |
title |
H-bond symmetrization in high pressure methane hydrate |
title_short |
H-bond symmetrization in high pressure methane hydrate |
title_full |
H-bond symmetrization in high pressure methane hydrate |
title_fullStr |
H-bond symmetrization in high pressure methane hydrate |
title_full_unstemmed |
H-bond symmetrization in high pressure methane hydrate |
title_sort |
h-bond symmetrization in high pressure methane hydrate |
publisher |
HAL CCSD |
publishDate |
2016 |
url |
https://hal.science/hal-01985288 https://hal.science/hal-01985288/document https://hal.science/hal-01985288/file/Schaack_2018_J._Phys.__Conf._Ser._1136_012018.pdf https://doi.org/10.1088/1742-6596/1136/1/012018 |
op_coverage |
Paris, France |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
IUPAP https://hal.science/hal-01985288 IUPAP, Jun 2016, Paris, France. pp.012018, ⟨10.1088/1742-6596/1136/1/012018⟩ |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-6596/1136/1/012018 hal-01985288 https://hal.science/hal-01985288 https://hal.science/hal-01985288/document https://hal.science/hal-01985288/file/Schaack_2018_J._Phys.__Conf._Ser._1136_012018.pdf doi:10.1088/1742-6596/1136/1/012018 |
op_rights |
info:eu-repo/semantics/OpenAccess |
op_doi |
https://doi.org/10.1088/1742-6596/1136/1/012018 |
container_title |
Journal of Physics: Conference Series |
container_volume |
1136 |
container_start_page |
012018 |
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1781701541728616448 |