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, Yosslen R Aray, Peter Iza, Geraldine Rodriguez, Elizabeth Perozo


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.

DOI: http://dx.doi.org/10.18272/aci.v11i2.1289

Palabras clave

Dinámica molecular, perfiles de densidad, region interfacial, surfactantes, cosurfactantes.

Texto completo:


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