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

Interfacial 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.

• Autores: Parra, José G.; Aray, Yosslen R.; Iza, Peter; Zarate, Ximena; Schott, Eduardo
• Tipo de recurso: Article of journal
• Fecha de publicación: 2019
• Institución: Universidad de Ciencias Aplicadas y Ambientales U.D.C.A
• Repositorio: Repositorio Institucional UDCA
• Idioma: eng
• OAI Identifier: oai:repository.udca.edu.co:11158/1991
• Acceso en línea: https://www.scopus.com/search/form.uri?display=basic
• Palabra clave: Emulsiones; Dinámica molecular; Agentes tensoactivos; Co-surfactants; Emulsions; Interface; Molecular dynamics; Surfactants
• Rights: openAccess
• License: Derechos Reservados - Universidad de Ciencias Aplicadas y Ambientales