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
收藏
页码：2644 / 2651
页数：8
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