Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | https://doi.org/10.1021/acsearthspacechem.9b00009 |
Resumo: | POCI-01-0145-FEDER - 007265. RE-QUIMTE/BPD/004/2016. |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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7160 |
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Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular SimulationsEmpty clathrate hydratesisobaric expansivityisobaric heat capacitymolecular dynamicsp- V- T datastructurethermodynamicsGeochemistry and PetrologyAtmospheric ScienceSpace and Planetary SciencePOCI-01-0145-FEDER - 007265. RE-QUIMTE/BPD/004/2016.The thermodynamics of metastable empty sI-clathrate hydrates are probed over broad temperature and pressure ranges, 100 ≤ T (K) ≤ 220 and 1 ≤ p (bar) ≤ 5000, respectively, by large-scale simulations and compared with experimental data at 1 bar. The whole p-V-T surface obtained is fitted by the universal form of the Parsafar and Mason equation of state with an accuracy of 99.7-99.9%. Framework deformation brought about by the applied temperature follows a parabolic law, and there is a critical temperature above which the isobaric thermal expansion becomes negative, ranging from 194.7 K at 1 bar to 166.2 K at 5000 bar. That response to the applied (p, T) field is analyzed in terms of angle and distance descriptors of a classical tetrahedral structure and observed to occur essentially by means of angular alteration for (p, T) > (2000 bar, 200 K). The length of the hydrogen bonds responsible for framework integrity is insensitive to the thermodynamic conditions and its average value is r (O-H)=0.25 nm.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNCruz, Fernando J. A. L.Alavi, SamanMota, José P. B.2019-07-19T22:46:49Z2019-05-162019-05-16T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article11application/pdfhttps://doi.org/10.1021/acsearthspacechem.9b00009eng2472-3452PURE: 14055855http://www.scopus.com/inward/record.url?scp=85064130220&partnerID=8YFLogxKhttps://doi.org/10.1021/acsearthspacechem.9b00009info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T04:34:44Zoai:run.unl.pt:10362/75986Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:35:35.857902Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
title |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
spellingShingle |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations Cruz, Fernando J. A. L. Empty clathrate hydrates isobaric expansivity isobaric heat capacity molecular dynamics p- V- T data structure thermodynamics Geochemistry and Petrology Atmospheric Science Space and Planetary Science |
title_short |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
title_full |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
title_fullStr |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
title_full_unstemmed |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
title_sort |
Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations |
author |
Cruz, Fernando J. A. L. |
author_facet |
Cruz, Fernando J. A. L. Alavi, Saman Mota, José P. B. |
author_role |
author |
author2 |
Alavi, Saman Mota, José P. B. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
LAQV@REQUIMTE DQ - Departamento de Química RUN |
dc.contributor.author.fl_str_mv |
Cruz, Fernando J. A. L. Alavi, Saman Mota, José P. B. |
dc.subject.por.fl_str_mv |
Empty clathrate hydrates isobaric expansivity isobaric heat capacity molecular dynamics p- V- T data structure thermodynamics Geochemistry and Petrology Atmospheric Science Space and Planetary Science |
topic |
Empty clathrate hydrates isobaric expansivity isobaric heat capacity molecular dynamics p- V- T data structure thermodynamics Geochemistry and Petrology Atmospheric Science Space and Planetary Science |
description |
POCI-01-0145-FEDER - 007265. RE-QUIMTE/BPD/004/2016. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-07-19T22:46:49Z 2019-05-16 2019-05-16T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://doi.org/10.1021/acsearthspacechem.9b00009 |
url |
https://doi.org/10.1021/acsearthspacechem.9b00009 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
2472-3452 PURE: 14055855 http://www.scopus.com/inward/record.url?scp=85064130220&partnerID=8YFLogxK https://doi.org/10.1021/acsearthspacechem.9b00009 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
11 application/pdf |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
|
_version_ |
1799137976850055168 |