Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation

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dc.contributor.authorGrabowska, Joanna
dc.contributor.authorBlázquez Fernández, Samuel
dc.contributor.authorSanz García, Eduardo
dc.contributor.authorZerón, Iván M.
dc.contributor.authorAlgaba, Jesús
dc.contributor.authorMíguez, José Manuel
dc.contributor.authorBlas, Felipe J.
dc.contributor.authorVega de las Heras, Carlos
dc.date.accessioned2023-06-22T12:28:25Z
dc.date.available2023-06-22T12:28:25Z
dc.date.issued2022
dc.descriptionCRUE-CSIC (Acuerdos Transformativos 2022)
dc.description.abstractIn this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas–liquid system decreases as temperature increases. The solubility of methane in a hydrate–liquid system increases with temperature. The two curves intersect at a certain temperature that determines the triple point T3 at a certain pressure. We also determined T3 by the three-phase direct coexistence method. The results of both methods agree, and we suggest 295(2) K as the value of T3 for this system. We also analyzed the impact of curvature on the solubility of methane in water. We found that the presence of curvature increases the solubility in both the gas–liquid and hydrate–liquid systems. The change in chemical potential for the formation of hydrate is evaluated along the isobar using two different thermodynamic routes, obtaining good agreement between them. It is shown that the driving force for hydrate nucleation under experimental conditions is higher than that for the formation of pure ice when compared at the same supercooling. We also show that supersaturation (i.e., concentrations above those of the planar interface) increases the driving force for nucleation dramatically. The effect of bubbles can be equivalent to that of an additional supercooling of about 20 K. Having highly supersaturated homogeneous solutions makes possible the spontaneous formation of the hydrate at temperatures as high as 285 K (i.e., 10K below T3). The crucial role of the concentration of methane for hydrate formation is clearly revealed. Nucleation of the hydrate can be either impossible or easy and fast depending on the concentration of methane which seems to play the leading role in the understanding of the kinetics of hydrate formation.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (MICINN)
dc.description.sponsorshipMinisterio de Educación, Cultura y Deporte (MECD)
dc.description.sponsorshipGdansk University of Technology
dc.description.sponsorshipJunta de Andalucía
dc.description.sponsorshipUniversidad de Huelva/FEDER
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/75421
dc.identifier.doi10.1021/acs.jpcb.2c04867
dc.identifier.issn1520-6106
dc.identifier.officialurlhttps://doi.org/10.1021/acs.jpcb.2c04867
dc.identifier.urihttps://hdl.handle.net/20.500.14352/72605
dc.issue.number42
dc.journal.titleThe Journal of Physical Chemistry B
dc.language.isoeng
dc.page.final8570
dc.page.initial8553
dc.publisherACS Publications
dc.relation.projectIDPID2021-125081NB-I00
dc.relation.projectIDPID2019-105898GB-C21
dc.relation.projectIDDEC-09/2021/IDUB/II.1/AMERICIUM
dc.relation.projectID(P20-00363)
dc.relation.projectID(P.O. FEDER UHU-1255522 and FEDER-UHU-202034)
dc.rightsAtribución 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/es/
dc.subject.cdu544
dc.subject.keywordBubbles
dc.subject.keywordHydrocarbons
dc.subject.keywordSolubility
dc.subject.keywordSolvates
dc.subject.keywordWater
dc.subject.ucmQuímica física (Química)
dc.titleSolubility of Methane in Water: Some Useful Results for Hydrate Nucleation
dc.typejournal article
dc.volume.number126
dspace.entity.typePublication
relation.isAuthorOfPublication5e615c55-6488-4b22-b305-54e3b2eddc0a
relation.isAuthorOfPublication.latestForDiscovery5e615c55-6488-4b22-b305-54e3b2eddc0a
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