A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study
In this letter, a possible reason behind selective host-guest organization in the initial stage of sI methane hydrate nucleation is provided, through density functional theory based calculations. In doing so, we have connected earlier experimental and theoretical observations on the structure and en...
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ftindianacasci:oai:repository.ias.ac.in:133567 2023-05-15T17:11:22+02:00 A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Mondal, Sukanta Goswami, Tamal Jana, Gourhari Misra, Anirban Chattaraj, Pratim Kumar 2018 http://repository.ias.ac.in/133567/ https://doi.org/10.1016/j.cplett.2017.11.054 unknown Elsevier B.V Mondal, Sukanta Goswami, Tamal Jana, Gourhari Misra, Anirban Chattaraj, Pratim Kumar (2018) A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Chemical Physics Letters, 691 . pp. 415-420. ISSN 00092614 QD Chemistry Article PeerReviewed 2018 ftindianacasci https://doi.org/10.1016/j.cplett.2017.11.054 2022-12-31T18:43:26Z In this letter, a possible reason behind selective host-guest organization in the initial stage of sI methane hydrate nucleation is provided, through density functional theory based calculations. In doing so, we have connected earlier experimental and theoretical observations on the structure and energetics of sI methane hydrate to our findings. Geometry and relative stability of small (H2O)5 and (H2O)6 clusters, presence of CH4 guest, integrity and cavity radius of (H2O)20 and (H2O)24, as well as the weak van der Waals type of forces, particularly dispersion interaction, are major factors responsible for initial formation of methane encapsulated dodecahedron cavity over tetrakaidecahedron. Article in Journal/Newspaper Methane hydrate Indian Academy of Sciences: Publication of Fellows Chemical Physics Letters 691 415 420 |
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Indian Academy of Sciences: Publication of Fellows |
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unknown |
topic |
QD Chemistry |
spellingShingle |
QD Chemistry Mondal, Sukanta Goswami, Tamal Jana, Gourhari Misra, Anirban Chattaraj, Pratim Kumar A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study |
topic_facet |
QD Chemistry |
description |
In this letter, a possible reason behind selective host-guest organization in the initial stage of sI methane hydrate nucleation is provided, through density functional theory based calculations. In doing so, we have connected earlier experimental and theoretical observations on the structure and energetics of sI methane hydrate to our findings. Geometry and relative stability of small (H2O)5 and (H2O)6 clusters, presence of CH4 guest, integrity and cavity radius of (H2O)20 and (H2O)24, as well as the weak van der Waals type of forces, particularly dispersion interaction, are major factors responsible for initial formation of methane encapsulated dodecahedron cavity over tetrakaidecahedron. |
format |
Article in Journal/Newspaper |
author |
Mondal, Sukanta Goswami, Tamal Jana, Gourhari Misra, Anirban Chattaraj, Pratim Kumar |
author_facet |
Mondal, Sukanta Goswami, Tamal Jana, Gourhari Misra, Anirban Chattaraj, Pratim Kumar |
author_sort |
Mondal, Sukanta |
title |
A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study |
title_short |
A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study |
title_full |
A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study |
title_fullStr |
A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study |
title_full_unstemmed |
A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study |
title_sort |
possible reason behind the initial formation of pentagonal dodecahedron cavities in si-methane hydrate nucleation: a dft study |
publisher |
Elsevier B.V |
publishDate |
2018 |
url |
http://repository.ias.ac.in/133567/ https://doi.org/10.1016/j.cplett.2017.11.054 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
Mondal, Sukanta Goswami, Tamal Jana, Gourhari Misra, Anirban Chattaraj, Pratim Kumar (2018) A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Chemical Physics Letters, 691 . pp. 415-420. ISSN 00092614 |
op_doi |
https://doi.org/10.1016/j.cplett.2017.11.054 |
container_title |
Chemical Physics Letters |
container_volume |
691 |
container_start_page |
415 |
op_container_end_page |
420 |
_version_ |
1766068158454562816 |