1. Finite size effects and optimization of the calculation of the surface tension in surfactant mixtures at liquid/vapour interfaces.
- Author
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Guzman-Valencia, C. J., Toriz-Salinas, J., Espinosa-Jimenez, H., Salazar-Arriaga, A. B., López-Cervantes, J. L., and Dominguez, H.
- Subjects
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SURFACE tension , *LIQUID-vapor interfaces , *LIQUID mixtures , *SURFACE active agents , *NONIONIC surfactants , *ANIONIC surfactants , *VAPORS - Abstract
The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificialoscillationsforsmallinterfacialareas,indicatingthatthesurfacetensiondatafluctuateduetothefinite size effects and periodic boundary conditions. In the case of simulations of monolayers composed of surfactant mixtures,thesurfacetensionnotonlyoscillatesforsmallareasbutcanalsogivenon-physicaldata,suchasnegativevalues. Analysisofthemonolayerswithdifferentsurfactantmixtures,ionic(DTAB,CTAB,SDS)andnonionic (SB3-12), was done for density profiles, parameters of order and pair correlation functions for small and large box areas and all of them present similar behaviour. The fluctuations and the non-physical values of the surface tension are corrected when boxes with large interfacial areas are considered. The results indicate that in order to obtain reliable values of the surface tension, in computer simulations, it is important to choose not only the correct force field but also the appropriate size of the simulation box. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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