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

被引：15

作者：

Goujon, Florent ^{[1
]}

Dequidt, Alain ^{[1
]}

Ghoufi, Aziz ^{[2
]}

Malfreyt, Patrice ^{[1
]}

机构：

[1] Univ Clermont Auvergne, CNRS, SIGMA Clermont, ICCF, F-63000 Clermont Ferrand, France

[2] Univ Rennes 1, Inst Phys Rennes, F-35042 Rennes, France

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2018年 / 14卷 / 05期

关键词：

DISSIPATIVE PARTICLE DYNAMICS; LIQUID-VAPOR INTERFACE; LONG-RANGE CORRECTIONS; MARTINI FORCE-FIELD; MOLECULAR-DYNAMICS; COMPUTER-SIMULATION; MONTE-CARLO; GAS-LIQUID; THERMODYNAMIC PROPERTIES; CANONICAL ENSEMBLE;

D O I：

10.1021/acs.jctc.8b00158

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2644 / 2651

页数：8

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