How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?
Résumé
We propose to investigate the size-e↵ects on the surface tension calculated with coarse-grained (CG) models. We investigate di↵erent liquid-vapor (LV) and liquid-liquid (LL) interfaces with the MARTINI forcefield and orignal CG models designed for the dissipative particle dynamics (DPD) and multibody particle dynamics (MDPD) simulations. We also test a realistic CG potential developed for the DPD method to investigate the LV interface of n-pentane. Concerning the MARTINI forcefield, we observe a weak oscillatory e↵ect of the interfacial tension with the surface area for the LV interfaces of n-octane and water. This weak dependence of the surface tension with the box dimension is also observed in the LL interface of n-octane-water (MARTINI, DPD) and in the LV interface of water with the MDPD model.
Domaines
Chimie-Physique [physics.chem-ph]
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Goujon et al_2018_How does the surface tension depend on the surface area with coarse-grained.pdf (612.78 Ko)
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