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

Florent Goujon; Alain Dequidt; Aziz Ghoufi; Patrice Malfreyt

doi:10.1021/acs.jctc.8b00158

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

J Chem Theory Comput. 2018 May 8;14(5):2644-2651. doi: 10.1021/acs.jctc.8b00158. Epub 2018 Apr 13.

Authors

Florent Goujon¹, Alain Dequidt¹, Aziz Ghoufi², Patrice Malfreyt¹

Affiliations

¹ Université Clermont Auvergne, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand (ICCF), F-63000 Clermont-Ferrand , France.
² Institut de Physique de Rennes , Université Rennes 1 , 35042 Rennes , France.

PMID: 29624386
DOI: 10.1021/acs.jctc.8b00158

Abstract

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.