Distribución del 1-butanol y 2-butanol en los sistemas agua/n-octano y agua/Dodecil ´Sulfato de Sodio (SDS)/n-octano usando dinámica molecular. Parte II. Uso de las herramientas gmx-density y gmx-densmap

  • José Gregorio Parra Universidad de Carabobo Facultad Experimental de Ciencias y Tecnología Dpto. de Química https://orcid.org/0000-0001-5991-3152
  • Yosslen R Aray Facultad de Ciencias, Universidad de Ciencias Aplicadas y Ambientales, UDCA, Bogotá, Colombia
  • Peter Iza Escuela Superior Politecnica del Litoral, ESPOL, Departamento de Física, Campus Gustavo Galindo km 30.5 Vía Perimetral, P.O. Box 09-01-5863, Guayaquil, Ecuador.
  • Geraldine Rodriguez Universidad de Carabobo, Facultad Experimental de Ciencias y Tecnología, Dpto. De Química, Lab. De Química Computacional (QUIMICOMP), Edificio de Química, Avenida Salvador Allende, Bárbula, Venezuela.
  • Elizabeth Perozo Universidad de Carabobo, Facultad Experimental de Ciencias y Tecnología, Dpto. De Química, Doctorado en Química Tecnológica, Edificio de Química, Avenida Salvador Allende, Bárbula, Venezuela.
Palabras clave: Dinámica molecular, perfiles de densidad, region interfacial, surfactantes, cosurfactantes.

Resumen

En este trabajo, la distribución de las moléculas de 1-butanol y 2-butanol en los sistemas agua/n-octano y agua/SDS/n-octano fue determinada usando las herramientas gmx-density y gmx-densmap del programa gromacs con la finalidad de complementar a nivel computacional el comportamiento experimental estos co-surfactantes cuando están localizados en la región interfacial de estos sistemas. Los modelos de energía potencial GROMOS53A6 y SPC fueron utilizados para describir a las moléculas de 1-butanol, 2-butanol, SDS y agua, respectivamente. Estos modelos fueron capaces de predecir las propiedades interfaciales del sistema agua/n-octano y el área por molécula del Dodecil Sulfato de Sodio en la interfaz agua/n-octano de forma consistente. Finalmente, los perfiles y mapas de densidad demuestran que las moléculas de alcohol y SDS coexisten en la región interfacial del sistema agua/n-octano favoreciendo la estabilidad de la monocapa de surfactante y la película interfacial.

Biografía del autor/a

José Gregorio Parra, Universidad de Carabobo Facultad Experimental de Ciencias y Tecnología Dpto. de Química

Prof.  Asociado a dedicación exclusiva
Facultad experimental de ciencias y tecnología

Dpto. de Química
Lab. de Química Computacional

Bárbula-Venezuela

Citas

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Publicado
2019-05-30
Sección
SECCIÓN C: INGENIERÍAS