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

Detalhes bibliográficos
Autor(a) principal: Tariq, Mohammad
Data de Publicação: 2023
Outros Autores: Soromenho, Mário R. C., Piñeiro, Manuel M., Pérez-Rodríguez, Martín, Kumar, Dalip, Rodriguez, Ana, Deive, Francisco J., Esperança, José M. S. S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/164225
Resumo: Funding 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
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spelling CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2OIsotopic effectsCO hydratesHeavy waterHydrate dissociation enthalpiesIsotopic effectsMetastable zone widthMolecular DynamicsNucleationPhase behaviourElectronic, Optical and Magnetic MaterialsAtomic and Molecular Physics, and OpticsCondensed Matter PhysicsSpectroscopyPhysical and Theoretical ChemistryMaterials ChemistryFunding 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 AuthorsIn 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.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNTariq, MohammadSoromenho, Mário R. C.Piñeiro, Manuel M.Pérez-Rodríguez, MartínKumar, DalipRodriguez, AnaDeive, Francisco J.Esperança, José M. S. S.2024-02-27T23:54:59Z2023-12-012023-12-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article9application/pdfhttp://hdl.handle.net/10362/164225eng0167-7322PURE: 83894449https://doi.org/10.1016/j.molliq.2023.123232info: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:RCAAP2024-03-11T05:51:19Zoai:run.unl.pt:10362/164225Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T04:00:05.726853Repositório 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 CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
Isotopic effects
title CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
spellingShingle CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
Tariq, Mohammad
CO hydrates
Heavy water
Hydrate dissociation enthalpies
Isotopic effects
Metastable zone width
Molecular Dynamics
Nucleation
Phase behaviour
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry
title_short CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
title_full CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
title_fullStr CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
title_full_unstemmed CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
title_sort CO2 hydrates phase behaviour and onset nucleation temperatures in mixtures of H2O and D2O
author Tariq, Mohammad
author_facet Tariq, Mohammad
Soromenho, Mário R. C.
Piñeiro, Manuel M.
Pérez-Rodríguez, Martín
Kumar, Dalip
Rodriguez, Ana
Deive, Francisco J.
Esperança, José M. S. S.
author_role author
author2 Soromenho, Mário R. C.
Piñeiro, Manuel M.
Pérez-Rodríguez, Martín
Kumar, Dalip
Rodriguez, Ana
Deive, Francisco J.
Esperança, José M. S. S.
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
DQ - Departamento de Química
RUN
dc.contributor.author.fl_str_mv Tariq, Mohammad
Soromenho, Mário R. C.
Piñeiro, Manuel M.
Pérez-Rodríguez, Martín
Kumar, Dalip
Rodriguez, Ana
Deive, Francisco J.
Esperança, José M. S. S.
dc.subject.por.fl_str_mv CO hydrates
Heavy water
Hydrate dissociation enthalpies
Isotopic effects
Metastable zone width
Molecular Dynamics
Nucleation
Phase behaviour
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry
topic CO hydrates
Heavy water
Hydrate dissociation enthalpies
Isotopic effects
Metastable zone width
Molecular Dynamics
Nucleation
Phase behaviour
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry
description Funding 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
publishDate 2023
dc.date.none.fl_str_mv 2023-12-01
2023-12-01T00:00:00Z
2024-02-27T23:54:59Z
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 http://hdl.handle.net/10362/164225
url http://hdl.handle.net/10362/164225
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0167-7322
PURE: 83894449
https://doi.org/10.1016/j.molliq.2023.123232
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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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
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instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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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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