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dc.contributor.authorAlgaba Fernández, Jesús 
dc.contributor.authorAcuña, Estebán
dc.contributor.authorMíguez Díaz, José Manuel
dc.contributor.authorMendiboure, Bruno
dc.contributor.authorZerón, Iván M.
dc.contributor.authorJiménez Blas, Felipe
dc.identifier.citationAlgaba, J., Acuña, E., Míguez, J. M., Mendiboure, B., Zerón, I. M., & Blas, F. J. (2022). Simulation of the carbon dioxide hydrate-water interfacial energy. In Journal of Colloid and Interface Science (Vol. 623, pp. 354–367). Elsevier BV.
dc.identifier.issn1095-7103 (electrónico)
dc.description.abstractHypothesis: Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation critically depend on hydrate-water interfacial free energy. Only two independent indirect experiments are available in the literature. Interfacial energies show large uncertainties due to the conditions at which experiments are performed. Under these circumstances, we hypothesize that accurate molecular models for water and carbon dioxide combined with computer simulation tools can offer an alternative but complementary way to estimate interfacial energies at coexistence conditions from a molecular perspective. Calculations: We have evaluated the interfacial free energy of carbon dioxide hydrates at coexistence conditions (three-phase equilibrium or dissociation line) implementing advanced computational methodologies, including the novel Mold Integration methodology. Our calculations are based on the definition of the interfacial free energy, standard statistical thermodynamic techniques, and the use of the most reliable and used molecular models for water (TIP4P/Ice) and carbon dioxide (TraPPE) available in the literature. Findings: We find that simulations provide an interfacial energy value, at coexistence conditions, consistent with the experiments from its thermodynamic definition. Our calculations are reliable since are based on the use of two molecular models that accurately predict: (1) The ice-water interfacial free energy; and (2) the dissociation line of carbon dioxide hydrates. Computer simulation predictions provide alternative but reliable estimates of the carbon dioxide interfacial energy. Our pioneering work demonstrates that is possible to predict interfacial energies of hydrates from a truly computational molecular perspective and opens a new door to the determination of free energies of hydrates.es_ES
dc.description.sponsorshipWe thank Pedro J. Pérez for the critical reading of the manuscript. We also acknowledge Centro de Supercomputación de Galicia (CESGA, Santiago de Compostela, Spain) and MCIA (Mésocentre de Calcul Intensif Aquitain) of the Universités de Bordeaux and Pau et Pays de l’Adour (France) for providing access to computing facilities. We thank financial support from the Ministerio de Economía, Industria y Competitividad (FIS2017- 89361-C3-1-P), Junta de Andalucía (P20-00363), and Universidad de Huelva (P.O. FEDER UHU-1255522), all three cofinanced by EU FEDER funds. J.A. acknowledges Contrato Predoctoral de Investigación from XIX Plan Propio de Investigación de la Universidad de Huelva and a FPU Grant (Ref. FPU15/03754) from Ministerio de Educación, Cultura y Deporte. J. A., J. M. M., and F. J. B. thankfully acknowledge the computer resources at Magerit and the technical support provided by the Spanish Supercomputing Network (RES) (Project QCM- 2018–2- 0042). Funding for open access charge: Universidad de Huelva / CBUA
dc.relation.isversionofPublisher’s version
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.subject.otherInterfacial free energy
dc.subject.otherCarbon dioxide hydrate
dc.subject.otherHydrate-water interface
dc.subject.otherComputer simulation
dc.titleSimulation of the carbon dioxide hydrate-water interfacial energyes_ES
dc.subject.unesco23 Químicaes_ES

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