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dc.contributor.author
Simonetti, Sandra Isabel  
dc.contributor.author
Díaz Compañy, Andres Carlos Daniel  
dc.contributor.author
Brizuela, Graciela Petra  
dc.contributor.author
Juan, Alfredo  
dc.date.available
2018-10-10T21:07:08Z  
dc.date.issued
2016-12  
dc.identifier.citation
Simonetti, Sandra Isabel; Díaz Compañy, Andres Carlos Daniel; Brizuela, Graciela Petra; Juan, Alfredo; β-Cristobalite (001) surface as 4-formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification; Elsevier Science; Colloids and Surfaces B: Biointerfaces; 148; 12-2016; 287-292  
dc.identifier.issn
0927-7765  
dc.identifier.uri
http://hdl.handle.net/11336/62153  
dc.description.abstract
Silica based materials find applications as excipients and particularly as drug delivery agents for pharmaceutical drugs. Their performance can be crucially affected by surface treatments, as it can modify the adsorption (and release) of these formulations. The role of surface modification on the features of 4-formaminoantipyrine (FAA) adsorbed on β-cristobalite (001) surface is studied by means of simulations based on the Density Functional Theory (DFT). Starting from the results of FAA in interaction with a dehydroxylated surface; a fully hydroxylated surface and a functionalized surface with benzalkonium chloride (BC) surfactant have been added to study the configurational landscape. Calculations suggest that the trend for FAA preferential adsorption on silica surfaces is: dehydroxylated > hydroxylated > BC-functionalized. The potential for hydrogen bonding causes the main contribution to the bonding while dispersion forces present an additional contribution independently of whether the drug is hydrogen-bonded or BC-bonded to the surface. Adsorption takes mainly place through nitrogen atoms in the heterocyclic ring, the carbonyl and amine functional groups. Associated mode's shifts and concurrent changes in bond length are also observed showing accordance between electronic and geometrical structure results. BC surfactant reduces the number of formed H-bonds and lowers the attractive molecule-surface interaction being it useful to prevent particle agglomeration and could favor drug release in therapies that requires faster but controlled delivery.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Adsorption  
dc.subject
Dft  
dc.subject
Dispersion Force  
dc.subject
Faa  
dc.subject
Functionalization  
dc.subject
H-Bond  
dc.subject
Silica  
dc.subject.classification
Otras Ingenierías y Tecnologías  
dc.subject.classification
Otras Ingenierías y Tecnologías  
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS  
dc.title
β-Cristobalite (001) surface as 4-formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-10-08T17:57:34Z  
dc.journal.volume
148  
dc.journal.pagination
287-292  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional; Argentina  
dc.description.fil
Fil: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina  
dc.description.fil
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina  
dc.description.fil
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina  
dc.journal.title
Colloids and Surfaces B: Biointerfaces  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.colsurfb.2016.09.006  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927776516306488