How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?

Abstract : 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.
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Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (5), pp.2644 - 2651. 〈10.1021/acs.jctc.8b00158〉
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Soumis le : vendredi 8 juin 2018 - 15:10:53
Dernière modification le : jeudi 6 septembre 2018 - 14:58:12
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Florent Goujon, Alain Dequidt, Aziz Ghoufi, Patrice Malfreyt. How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (5), pp.2644 - 2651. 〈10.1021/acs.jctc.8b00158〉. 〈hal-01790498〉

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