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Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations

dc.contributor.authorParra J.G.
dc.contributor.authorAray Y.R.
dc.contributor.authorIza P.
dc.contributor.authorZarate X.
dc.contributor.authorSchott E.
dc.date.accessioned2020-09-02T22:25:21Z
dc.date.available2020-09-02T22:25:21Z
dc.date.issued2019
dc.identifier10.1016/j.chemphys.2019.04.021
dc.identifier.citation523, , 138-149
dc.identifier.issn03010104
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5750
dc.descriptionInterfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems have been determined using MD simulations with the aim of studying the molecular interactions between alcohols and SDS when are located at the water/n-octane interface. Also, interfacial properties of water/1-butanol/n-octane, water/2-butanol/n-octane and water/SDS/n-octane systems were determined to validate the used force fields. The relations of SDS/alcohol equal to 16:25, 4:5, 1:1 and 6:5 were used. The g(r)s were evaluated to determine effective interaction between the SDS and alcohol molecules at the interface. The g(r)s demonstrate that –OSO 3 − group present an effective interaction with the hydroxyl group of the alcohols. This indicate that hydroxyl groups can be located in the gap that exist between the –OSO 3 − groups of the SDS molecules. Therefore, interfacial activity of the SDS/alcohol monolayer is better, favoring the stability of the protective film and the reduction of the interfacial tension. This help to the formation and stability of the microemulsion. © 2019 Elsevier B.V.
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectCo-surfactants
dc.subjectEmulsions
dc.subjectInterface
dc.subjectMolecular dynamics
dc.subjectSurfactants
dc.titleBehavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations
dc.typeArticle


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