Adsorption of binary mixtures on two-dimensional triangular lattices

dc.creatorSanchez Varretti, Fabricio Orlando
dc.creatorPasinetti, Pedro Marcelo
dc.creatorBulnes, Fernando Manuel
dc.creatorRamirez Pastor, Antonio Jose
dc.date.accessioned2021-02-17T21:56:51Z
dc.date.accessioned2022-10-15T04:42:27Z
dc.date.available2021-02-17T21:56:51Z
dc.date.available2022-10-15T04:42:27Z
dc.date.created2021-02-17T21:56:51Z
dc.date.issued2020-11
dc.identifierSanchez Varretti, Fabricio Orlando; Pasinetti, Pedro Marcelo; Bulnes, Fernando Manuel; Ramirez Pastor, Antonio Jose; Adsorption of binary mixtures on two-dimensional triangular lattices; Elsevier Science; Surface Science; 701; 11-2020; 1-10; 121698
dc.identifier0039-6028
dc.identifierhttp://hdl.handle.net/11336/125886
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4346123
dc.description.abstractThe adsorption of interacting binary mixtures on triangular lattices is studied by combining theory and Monte Carlo (MC) simulations. Two theoretical approximations are used in the present work: (i) the cluster approximation (CA), based on exact counting of adsorption states on small lattices; and (ii) an extension of the standard quasi-chemical approximation (QCA) that includes two adsorbed species (a and b). In the case of CA, an own algorithm is developed to obtain the configurational grand partition function for small cells. Repulsive lateral couplings between adsorbate-adsorbate species are incorporated in the lattice-gas framework. Theoretical (CA and QCA) total and partial adsorption isotherms are compared with MC simulations. Quantitative and qualitative differences are shown and discussed, being CA the more accurate approach in all cases.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.susc.2020.121698
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0039602820304817
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCLUSTER APPROXIMATION
dc.subjectEQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS
dc.subjectGAS MIXTURE ADSORPTION
dc.subjectLATTICE-GAS MODELS
dc.subjectMONTE CARLO SIMULATIONS
dc.subjectQUASI-CHEMICAL APPROXIMATION
dc.titleAdsorption of binary mixtures on two-dimensional triangular lattices
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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