Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Humpola, Pablo Danilo | - |
| dc.creator | Odetti, Hector Santiago | - |
| dc.creator | Albesa, Alberto Gustavo | - |
| dc.creator | Vicente, Jose Luis | - |
| dc.date | 2016-03-14T17:14:55Z | - |
| dc.date | 2016-03-14T17:14:55Z | - |
| dc.date | 2013-05 | - |
| dc.date | 2016-03-30 10:35:44.97925-03 | - |
| dc.date.accessioned | 2019-04-29T15:43:27Z | - |
| dc.date.available | 2019-04-29T15:43:27Z | - |
| dc.date.issued | 2016-03-14T17:14:55Z | - |
| dc.date.issued | 2016-03-14T17:14:55Z | - |
| dc.date.issued | 2013-05 | - |
| dc.date.issued | 2016-03-30 10:35:44.97925-03 | - |
| dc.identifier | Humpola, Pablo Danilo; Odetti, Hector Santiago; Albesa, Alberto Gustavo; Vicente, Jose Luis; Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations; Sage Publications; Adsorption Science & Technology; 31; 4; 5-2013; 359-371 | - |
| dc.identifier | 0263-6174 | - |
| dc.identifier | http://hdl.handle.net/11336/4772 | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/300362 | - |
| dc.description | The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromatics in general, and phenolic compounds in particular, through semi-empirical quantum mechanical calculations using different approaches. Our results raise doubts that phenol is primarily adsorbed in flat position on the graphene layers, and consequently whether the adsorption forces are controlled by π–π dispersion interactions between the aromatic ring of phenol and the graphene layer structure. Based on the results of quantum mechanical calculations (carried out through various approaches), we conclude that neither surface oxidation nor the presence of a polarizable solvent is consistent with the claim that π–π interactions are dominant in the adsorption of phenolic compounds on graphite. | - |
| dc.description | Fil: Humpola, Pablo Danilo. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina | - |
| dc.description | Fil: Odetti, Hector Santiago. Universidad Nacional del Litoral. Facultad de Bioquimica y Ciencias Biologicas. Departamento de Quimica. Catedra de Quimica General E Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina | - |
| dc.description | Fil: Albesa, Alberto Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina | - |
| dc.description | Fil: Vicente, Jose Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Sage Publications | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://adt.sagepub.com/content/31/4/359.abstract | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://multi-science.metapress.com/content/a1457p2k5j704576/ | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1260/0263-6174.31.4.359 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/issn/0263-6174 | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | PHENOL | - |
| dc.subject | ADSORPTION | - |
| dc.subject | SEMIEMPIRICAL CALCULATION | - |
| dc.subject | ACTIVATED CARBON | - |
| dc.subject | Físico-Química, Ciencia de los Polímeros, Electroquímica | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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