Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights
Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in m...
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craippubl:10.1063/1.4932681 2024-02-11T10:05:48+01:00 Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights Chakraborty, Somendra Nath English, Niall J. 2015 http://dx.doi.org/10.1063/1.4932681 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4932681/15503667/154504_1_online.pdf en eng AIP Publishing The Journal of Chemical Physics volume 143, issue 15 ISSN 0021-9606 1089-7690 Physical and Theoretical Chemistry General Physics and Astronomy journal-article 2015 craippubl https://doi.org/10.1063/1.4932681 2024-01-26T09:44:29Z Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein. Article in Journal/Newspaper Methane hydrate AIP Publishing The Journal of Chemical Physics 143 15 |
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English |
topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
spellingShingle |
Physical and Theoretical Chemistry General Physics and Astronomy Chakraborty, Somendra Nath English, Niall J. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights |
topic_facet |
Physical and Theoretical Chemistry General Physics and Astronomy |
description |
Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein. |
format |
Article in Journal/Newspaper |
author |
Chakraborty, Somendra Nath English, Niall J. |
author_facet |
Chakraborty, Somendra Nath English, Niall J. |
author_sort |
Chakraborty, Somendra Nath |
title |
Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights |
title_short |
Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights |
title_full |
Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights |
title_fullStr |
Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights |
title_full_unstemmed |
Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights |
title_sort |
hydrogen-bond vibrational and energetic dynamical properties in si and sii clathrate hydrates and in ice ih: molecular dynamics insights |
publisher |
AIP Publishing |
publishDate |
2015 |
url |
http://dx.doi.org/10.1063/1.4932681 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4932681/15503667/154504_1_online.pdf |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
The Journal of Chemical Physics volume 143, issue 15 ISSN 0021-9606 1089-7690 |
op_doi |
https://doi.org/10.1063/1.4932681 |
container_title |
The Journal of Chemical Physics |
container_volume |
143 |
container_issue |
15 |
_version_ |
1790602996623605760 |