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

Florent Goujon | Zendy; Alain Dequidt | Zendy; Aziz Ghoufi | Zendy; Patrice Malfreyt | Zendy

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

Author(s) -

Florent Goujon,

Alain Dequidt,

Aziz Ghoufi,

Patrice Malfreyt

Publication year - 2018

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.8b00158

Subject(s) - surface tension , dissipative particle dynamics , water model , octane , force field (fiction) , tension (geology) , molecular dynamics , interface (matter) , materials science , surface (topology) , particle (ecology) , mechanics , physics , thermodynamics , capillary number , composite material , compression (physics) , mathematics , geometry , geology , quantum mechanics , polymer , oceanography

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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