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

2019-05-16Artigo científico Acesso aberto
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dc.contributor.authorCruz, Fernando J. A. L.
dc.contributor.authorAlavi, Saman
dc.contributor.authorMota, José P. B.
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.pblACS - American Chemical Society
dc.date.accessioned2019-07-19T22:46:49Z
dc.date.available2019-07-19T22:46:49Z
dc.date.issued2019-05-16
dc.descriptionPOCI-01-0145-FEDER - 007265. RE-QUIMTE/BPD/004/2016.
dc.description.abstractThe 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.en
dc.description.versionauthorsversion
dc.description.versionpublished
dc.format.extent11
dc.format.extent7858291
dc.identifier.doi10.1021/acsearthspacechem.9b00009
dc.identifier.issn2472-3452
dc.identifier.otherPURE: 14055855
dc.identifier.otherPURE UUID: 80a387bb-6368-4e61-a72f-56aacf22d915
dc.identifier.otherScopus: 85064130220
dc.identifier.otherWOS: 000468366300012
dc.identifier.urihttp://www.scopus.com/inward/record.url?scp=85064130220&partnerID=8YFLogxK
dc.identifier.urlhttps://www.scopus.com/pages/publications/85064130220
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/FCT/5876/147218/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/5876-PPCDTI/127536/PT
dc.subjectEmpty clathrate hydrates
dc.subjectisobaric expansivity
dc.subjectisobaric heat capacity
dc.subjectmolecular dynamics
dc.subjectp- V- T data
dc.subjectstructure
dc.subjectthermodynamics
dc.subjectGeochemistry and Petrology
dc.subjectAtmospheric Science
dc.subjectSpace and Planetary Science
dc.titleLow-Temperature Thermodynamic Study of the Metastable Empty Clathrate Hydrates Using Molecular Simulationsen
dc.typejournal article
degois.publication.firstPage789
degois.publication.issue5
degois.publication.lastPage799
degois.publication.titleACS Earth and Space Chemistry
degois.publication.volume3
dspace.entity.typePublication
oaire.awardNumberUID/QUI/50006/2013
oaire.awardNumberEXCL/QEQ-PRS/0308/2012
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FQUI%2F50006%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876-PPCDTI/EXCL%2FQEQ-PRS%2F0308%2F2012/PT
oaire.fundingStream5876
oaire.fundingStream5876-PPCDTI
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
relation.isProjectOfPublicationb46f8ec0-8992-489c-89d9-54c4a065dc4a
relation.isProjectOfPublicationa64bdf73-f1cb-483c-a35c-132f761e9742
relation.isProjectOfPublication.latestForDiscoveryb46f8ec0-8992-489c-89d9-54c4a065dc4a

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