Abstract

PARRA FIGUEREDO, José Gregorio; IZA, Peter  and  PEROZO, Elizabeth. A guide for the estimation of the interfacial properties of a water/hydrocarbon system using the software gromacs-4.5.4. Educ. quím [online]. 2021, vol.32, n.3, pp.80-94.  Epub Mar 14, 2022. ISSN 0187-893X.  https://doi.org/10.22201/fq.18708404e.2021.3.76027.

Molecular dynamics is a very useful tool for studying complex systems and determining properties of liquids that are immiscible with each other. In this work, a computational procedure is presented using the GROMACS-4.5.4 program, which was used in a physicochemical laboratory, to estimate the interfacial tension and the interfacial film thickness of the water/n-octane system with the Kirkwood-Buff model and wave-capillary theory. In the simulations, the pressure components were used to estimate the interfacial tension of the water/n-octane system. In this study, the best results for interfacial tension were obtained with the TIP3P and all-atom GROMOS53A6 force fields used in the description of water and n-octane, respectively.

Keywords : Molecular dynamics; interfacial film; interfacial tension.

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