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

J Chem Theory Comput

Université Clermont Auvergne, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand (ICCF), F-63000 Clermont-Ferrand , France.

Published: May 2018

We propose to investigate the size-effects on the surface tension calculated with coarse-grained (CG) models. We investigate different liquid-vapor (LV) and liquid-liquid (LL) interfaces with the MARTINI force field and original 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 force field, we observe a weak oscillatory effect 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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Source
http://dx.doi.org/10.1021/acs.jctc.8b00158DOI Listing

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