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CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O

2023-12-01Artigo científico Acesso aberto
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dc.contributor.authorTariq, Mohammad
dc.contributor.authorSoromenho, Mário R. C.
dc.contributor.authorPiñeiro, Manuel M.
dc.contributor.authorPérez-Rodríguez, Martín
dc.contributor.authorKumar, Dalip
dc.contributor.authorRodriguez, Ana
dc.contributor.authorDeive, Francisco J.
dc.contributor.authorEsperança, José M. S. S.
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.pblElsevier
dc.date.accessioned2024-02-27T23:54:59Z
dc.date.available2024-02-27T23:54:59Z
dc.date.issued2023-12-01
dc.descriptionFunding Information: M.P.-R. acknowledges “María Zambrano” contract of the Univ. de Vigo, financed by the Spanish Ministerio de Universidades/33.50.460A.752 and by the European Union NextGenerationEU/PRTR, and grant Ref. CNS2022-135881 financed by the MCIN/AEI/10.13039/501100011033. M.M.P. and M.P-.R. acknowledge financial support from Spanish Ministerio de Ciencia e Innovación, through grant Ref. PID2021-125081NB-I00, and the computational resources provided by Centro de Supercomputación de Galicia (CESGA, www.cesga.es) Publisher Copyright: © 2023 The Authors
dc.description.abstractIn this work, we report the CO2 hydrate phase equilibria in water (H2O), heavy water (D2O), and their binary mixtures following the isochoric pressure search method using a rocking cell apparatus. The phase behaviour was mapped within the temperature and pressure range of 276.32 – 284.80 K and 1.59 – 3.78 MPa, respectively. It was found that there is a difference of ∼ 2 K in the equilibrium line of CO2 hydrates formed in H2O and in D2O, respectively. The hydrate dissociation enthalpies obtained using the Clausius-Clapeyron equation indicate almost similar values formed either in D2O, H2O or their mixtures. These shifts in this equilibrium temperature were compared with the triphasic equilibrium temperature variation estimation obtained using Molecular Dynamics Simulations and a very good agreement with the experimentally obtained values was observed. Further, a constant cooling method was used to obtain the onset temperature of hydrate nucleation for these systems at 3.6 MPa. It has been found that during the cooling ramps, the nucleation always occurred in the vicinity of the temperature of maximum density (TMD) of the systems where water still retains some structuredness. The nucleation experiments also give information about the metastable zone width (MSZW) of the studied systems. The results reported in this work indicate the magnitude of the isotopic effect on CO2 hydrate formation and dissociation that may have implications towards the application of hydrate technology for separation and purification processes.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent9
dc.format.extent5223441
dc.identifier.doi10.1016/j.molliq.2023.123232
dc.identifier.issn0167-7322
dc.identifier.otherPURE: 83894449
dc.identifier.otherPURE UUID: 17ec84d4-7111-4cdd-a912-a5b240380fe6
dc.identifier.otherScopus: 85174073418
dc.identifier.otherWOS: 001101697300001
dc.identifier.otherORCID: /0000-0001-9615-8678/work/154199654
dc.identifier.otherORCID: /0000-0003-2167-3813/work/154200430
dc.identifier.urihttp://hdl.handle.net/10362/164225
dc.identifier.urlhttps://www.scopus.com/pages/publications/85174073418
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FEQU-EQU%2F32050%2F2017/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50006%2F2020/PT
dc.relationAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
dc.relationAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
dc.relationAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
dc.subjectCO hydrates
dc.subjectHeavy water
dc.subjectHydrate dissociation enthalpies
dc.subjectIsotopic effects
dc.subjectMetastable zone width
dc.subjectMolecular Dynamics
dc.subjectNucleation
dc.subjectPhase behaviour
dc.subjectElectronic, Optical and Magnetic Materials
dc.subjectAtomic and Molecular Physics, and Optics
dc.subjectCondensed Matter Physics
dc.subjectSpectroscopy
dc.subjectPhysical and Theoretical Chemistry
dc.subjectMaterials Chemistry
dc.titleCO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2Oen
dc.title.subtitleIsotopic effectsen
dc.typejournal article
degois.publication.titleJournal of Molecular Liquids
degois.publication.volume391
dspace.entity.typePublication
oaire.awardNumberPTDC/EQU-EQU/32050/2017
oaire.awardNumberUIDB/50006/2020
oaire.awardNumberUIDP/50006/2020
oaire.awardNumberLA/P/0008/2020
oaire.awardTitleAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
oaire.awardTitleAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
oaire.awardTitleAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FEQU-EQU%2F32050%2F2017/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50006%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50006%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0008%2F2020/PT
oaire.fundingStream3599-PPCDT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
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
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
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