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dc.contributor.author
Lombardi, Todd N.
dc.contributor.author
Schaeperkoetter, Joseph C.
dc.contributor.author
Albesa, Alberto Gustavo
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dc.contributor.author
Wexler, Carlos
dc.date.available
2024-07-26T12:14:12Z
dc.date.issued
2022-03
dc.identifier.citation
Lombardi, Todd N.; Schaeperkoetter, Joseph C.; Albesa, Alberto Gustavo; Wexler, Carlos; Adsorption-Induced Expansion of Graphene Oxide Frameworks with Covalently Bonded Benzene-1,4-diboronic Acid: Numerical Studies; American Chemical Society; ACS Omega; 7; 14; 3-2022; 11980-11987
dc.identifier.issn
2470-1343
dc.identifier.uri
http://hdl.handle.net/11336/240961
dc.description.abstract
Graphene oxide frameworks (GOFs) are interesting adsorbent materials with well-defined slit-shaped pores of almost monodisperse separation of ∼1 nm between graphene-like layers; however, the exact nature of the structure has remained undetermined. Recently, GOFs were observed to swell monotonically upon the adsorption of methane and xenon under supercritical conditions. Here, we present the results of molecular dynamics simulations of the adsorption of methane and xenon for various proposed GOF structures based upon force fields based on ab initio B3LYP density functional theory calculations. The simulations reproduce well both the adsorption isotherms and the expansion of the interlayer spacing for methane and xenon for a model of GOFs formed by covalently bonded benzene-1,4-diboronic acid oriented at quasirandom angles with respect to the graphene layers.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ADSORPTION
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HYDROCARBON
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LAYERS
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2D MATERIALS
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Adsorption-Induced Expansion of Graphene Oxide Frameworks with Covalently Bonded Benzene-1,4-diboronic Acid: Numerical Studies
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-07-25T14:27:17Z
dc.journal.volume
7
dc.journal.number
14
dc.journal.pagination
11980-11987
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Lombardi, Todd N.. University of Missouri; Estados Unidos
dc.description.fil
Fil: Schaeperkoetter, Joseph C.. University of Missouri; Estados Unidos
dc.description.fil
Fil: Albesa, Alberto Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Wexler, Carlos. University of Missouri; Estados Unidos
dc.journal.title
ACS Omega
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acsomega.2c00151
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acsomega.2c00151
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