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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
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Adsorption
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All-Atom Model
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Activated Carbon
dc.subject.classification
Otras Ciencias Físicas
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Ciencias Físicas
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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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