Université Clermont Auvergne, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand (ICCF), F-63000 Clermont-Ferrand , France.
Institut de Physique de Rennes , Université Rennes 1 , 35042 Rennes , France.
J Chem Theory Comput. 2018 May 8;14(5):2644-2651. doi: 10.1021/acs.jctc.8b00158. Epub 2018 Apr 13.
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.
我们建议研究粗粒化 (CG) 模型计算表面张力的尺寸效应。我们使用 MARTINI 力场和为耗散粒子动力学 (DPD) 和多体粒子动力学 (MDPD) 模拟设计的原始 CG 模型研究了不同的液-气 (LV) 和液-液 (LL) 界面。我们还测试了一种针对 DPD 方法开发的实际 CG 势能,以研究正戊烷的 LV 界面。对于 MARTINI 力场,我们观察到正辛烷和水的 LV 界面的表面张力随表面积呈现出微弱的振荡效应。这种表面张力随盒维数的弱依赖性也在正辛烷-水的 LL 界面 (MARTINI,DPD) 和 MDPD 模型的水的 LV 界面中观察到。