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dc.contributor.author Lucena, Sebastião M. P.
dc.contributor.author Frutuoso, Luis F. A.
dc.contributor.author Silvino, Pedro F. G.
dc.contributor.author Azevedo, Diana C. S,
dc.contributor.author Toso, J. P.
dc.contributor.author Zgrablich, Jorge Andres
dc.contributor.author Cavalcante Jr, Célio L.
dc.date.available 2017-03-16T18:24:59Z
dc.date.issued 2010-03
dc.identifier.citation Lucena, Sebastião M. P.; Frutuoso, Luis F. A.; Silvino, Pedro F. G.; Azevedo, Diana C. S,; Toso, J. P.; et al.; Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models; Elsevier Science; Colloids And Surfaces A: Physicochemical And Engineering Aspects; 357; 1-3; 3-2010; 53-60
dc.identifier.issn 0927-7757
dc.identifier.uri http://hdl.handle.net/11336/13979
dc.description.abstract In this study the performances of all-atom (AA) and united atom (UA) models (fitted and unfitted) of the methane molecule are evaluated for the description of adsorption isotherms on graphite surfaces and in a collection of graphitic slit pores. We simulated collections of isotherms using the grand canonical Monte Carlo method with an all-atom model and adjusted united atom models in graphene layers made up of discrete atoms of carbon. The collections of isotherms are used to determine the pore size distribution (PSD) of four activated carbon samples. We also investigated the sensitivity of the system to the cutoff and solid–fluid standard parameterization. It was found that the simulated AA model isotherm shape on the graphite surface is much more similar to the experimental data than the UA model isotherm. The cutoff had little influence on isotherm and different solid–fluid standard parameterizations change the PSD. We also found that despite presenting similar fitting with the experimental isotherms, the models presented distinct PSDs. The unfitted united atom model (UA1) suggested less plausible PSDs, while the all-atom (AA) and the fitted united atom model (UA2) model provided apparently more realistic estimates of the internal structure of microporous carbons.
dc.format application/pdf
dc.language.iso eng
dc.publisher Elsevier Science
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject Methane
dc.subject adsorption
dc.subject All-atom model
dc.subject Activated carbon
dc.subject.classification Otras Ciencias Físicas
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Molecular simulation of collection of methane isotherms in carbon material using all-atom and united atom models
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2017-03-16T14:35:13Z
dc.journal.volume 357
dc.journal.number 1-3
dc.journal.pagination 53-60
dc.journal.pais Países Bajos
dc.journal.ciudad Amsterdam
dc.description.fil Fil: Lucena, Sebastião M. P.. Universidade Estadual Do Ceara; Brasil
dc.description.fil Fil: Frutuoso, Luis F. A.. Universidade Estadual Do Ceara; Brasil
dc.description.fil Fil: Silvino, Pedro F. G.. Universidade Estadual Do Ceara; Brasil
dc.description.fil Fil: Azevedo, Diana C. S,. Universidade Estadual Do Ceara; Brasil
dc.description.fil Fil: Toso, J. P.. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
dc.description.fil Fil: Zgrablich, Jorge Andres. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis; Argentina
dc.description.fil Fil: Cavalcante Jr, Célio L.. Universidade Estadual Do Ceara; Brasil
dc.journal.title Colloids And Surfaces A: Physicochemical And Engineering Aspects
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927775709007250
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/10.1016/j.colsurfa.2009.12.015


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)