Microcanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluids

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dc.contributor.affiliationTecnologico de Monterrey, School of Engineering and Sciences, León 37190, Mexicoes_MX
dc.contributor.affiliationhttps://ror.org/03ayjn504es_MX
dc.contributor.affiliationhttps://ror.org/031f8kt38es_MX
dc.contributor.affiliationhttps://ror.org/058cjye32es_MX
dc.contributor.authorMartínez Borquez, Alejandro
dc.contributor.authorTrejos Montoya, Victor Manuel
dc.contributor.authorHernandez Guzman, Areli Jael
dc.contributor.authorGil Villegas, Alejandro
dc.contributor.editorHolovko  , Myroslav
dc.date.accessioned2023-06-07T18:57:47Z
dc.date.available2023-06-07T18:57:47Z
dc.date.issued2022-09-24
dc.description.abstractWe present results for thermodynamic and diffusion properties of a square-well fluid (SW) using the Microcanonical-Ensemble perturbation theory (MEPT) [Mol. Phys. 116, 351 (2018)]. The aim of this work is to assess the accuracy of MEPT that is required in order to model real substances properties. We con sider the extension of MEPT for binary mixtures of SW fluids, using the Lorentz-Berthelot combining rules. The phase behavior of binary square-well mixtures are studied, exploring in detail the influence of the hard-core size ratios, dispersion energy ratios, and variable attractive range potential. Excellent agreement between the MEPT approach and Gibbs Ensemble Monte Carlo (GEMC) simulation is found, for a wide range of temperatures and compositions. The relevance of perturbation terms of order higher than two is also considered, comparing with SAFT-VR results. This approach is a first step in modeling inhomogeneous systems, such as adsorption and interfacial properties of binary mixtures based on dis crete potential systems as reference fluids.es_MX
dc.format.mediumTextoes_MX
dc.identificator2||23es_MX
dc.identifier.citationAlejandro Martínez-Borquez, Víctor M. Trejos, Areli J. Hernandez-Guzman, Alejandro Gil-Villegas, Microcanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluids, Journal of Molecular Liquids, Volume 367, Part A, 2022, 120434, ISSN 0167-7322, https://doi.org/10.1016/j.molliq.2022.120434es_MX
dc.identifier.doihttps://doi.org/10.1016/j.molliq.2022.120434
dc.identifier.endpage120434 - 10es_MX
dc.identifier.journalJournal of molecular liquidses_MX
dc.identifier.orcidhttps://orcid.org/0000-0002-2341-8835es_MX
dc.identifier.orcidhttps://orcid.org/0000-0002-1136-3806es_MX
dc.identifier.orcidhttps://orcid.org/0000-0002-4589-7750es_MX
dc.identifier.orcidhttps://orcid.org/0000-0002-3267-9762es_MX
dc.identifier.scopusid56910556600es_MX
dc.identifier.startpage120434 - 1es_MX
dc.identifier.urihttps://hdl.handle.net/11285/650846
dc.identifier.volume367es_MX
dc.language.isoenges_MX
dc.publisherElsevieres_MX
dc.relation.isFormatOfpublishedVersiones_MX
dc.relation.urlhttps://www.sciencedirect.com/science/article/abs/pii/S0167732222019730?via%3Dihubes_MX
dc.rightsrestrictedAccesses_MX
dc.rights.embargoreasonDisponible bajo costo o suscripción.es_MX
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0es_MX
dc.subjectBIOLOGÍA Y QUÍMICA::QUÍMICAes_MX
dc.subject.countryPaíses Bajos / Netherlandses_MX
dc.subject.keywordSquare-well fluidses_MX
dc.subject.keywordVapor–liquid equilibriumes_MX
dc.subject.keywordBinary mixtureses_MX
dc.subject.keywordGibbs ensemblees_MX
dc.subject.keywordMonte Carloes_MX
dc.subject.lcshSciencees_MX
dc.titleMicrocanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluidses_MX
dc.typeArtículo

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