Low-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulations

Detalhes bibliográficos
Autor(a) principal: Cruz, Fernando J. A. L.
Data de Publicação: 2019
Outros Autores: Alavi, Saman, Mota, José P. B.
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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spelling 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
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