Exploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation

Yosslen Aray, José Gregorio Parra, Doris Marianela Jiménez, Ricardo Paredes, Alejandro Martiz, Samantha Samaniego, Mauricio Cornejo, Eduardo V. Ludena, Cecilia Paredes

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

10 Citas (Scopus)

Resumen

Using molecular dynamics simulations a systematic study of the binding energy per cross sectional area for the water/n-alkane (hexane, octane, decane, dodecane and tetradecane) interfaces was performed. The effect of the Sodium p-(1-heptylnonyl) benzene sulfonate surfactant, on the adhesion forces of the water/n-hydrocarbon (decane, undecane, dodecane, and tetradecane) interfaces was studied. Scanning of the binding energy per area against n-alkanes shows that the magnitude of this parameter for the surfactant tail-alkane interactions at the interface systematically increases with the chain length of the alkane, whereas it shows a maximum at undecane for the water-surfactant head interactions at the interface. This maximum of head adhesion forces thus agrees with the reported minimum value of the interfacial tension at undecane for the p-(1-heptylnonyl) benzene sulfonate, suggests that for the water/alkane interface it is this trend in surfactant head adhesion at the interface that defines that interfacial tension minimum value.

Idioma originalInglés
Páginas (desde-hasta)39-53
Número de páginas15
PublicaciónJournal of Computational Methods in Sciences and Engineering
Volumen17
N.º1
DOI
EstadoPublicada - 2017
Publicado de forma externa

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