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dc.title Relevance of silica surface morphology in ampyra adsorption: insights from quantum chemical calculations en
dc.type Artículo es
dcterms.abstract Theoretical calculations are performed using the Vienna Ab-initio simulation package (VASP) to understand the mechanisms that control the adsorption of Ampyra drug on the different crystallographic planes of bcristobalite: the hydroxylated (111) and (100) surfaces. The Ampyra-silica interaction is most favored on the (100) surface where the entire ring of the molecule interacts with the surface while on the (111) face, lesser exchange and fewer non-polar atoms are involved. Calculations show that the interactions mainly occur at the interface between the Ampyra and the closest silanol groups, according to the formation of the Hbonding interactions. The results indicate that the H-bonds have an important influence on the adsorption of the Ampyra. In consequence, adsorption on the (111) surface is observed to a lesser extent than on the (100) surface according the smaller hydroxyl density. en
dcterms.extent 4415-4421 es
dcterms.issued 2019
dcterms.language Inglés es
dcterms.license Atribución 4.0 Internacional es
dcterms.subject Ampyra en
dcterms.subject Adsorption en
dcterms.subject VASP en
cic.version info:eu-repo/semantics/publishedVersion es Noseda Grau, Emilia es Román, G. es Díaz Compañy, Andrés Carlos Daniel es Brizuela, G. es Juan, A. es Simonetti, S. es
cic.lugarDesarrollo Universidad Nacional del Sur es
dcterms.subject.materia Ciencias Físicas es
dcterms.identifier.other doi:10.1039/c8ra08792j es
dcterms.isPartOf.issue no. 9 es
dcterms.isPartOf.series RSC Advances es
cic.isPeerReviewed true es
cic.isFulltext true es


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