Dissipative particle dynamics (DPD) study of the interfacial tension for alkane/water systems by using COSMO-RS to calculate interaction parameters

被引：34
作者：
Alasiri, Hassan [1 ,2 ]
Chapman, Walter G. [1 ]
机构：
[1] Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA
[2] King Fahd Univ Petr & Minerals, Chem Engn Dept, Dhahran, Saudi Arabia
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2017年 / 246卷
关键词：
Dissipative particle dynamics; Interfacial tension; COSMO-RS; Flory-Huggins interaction; Coarse grained models; DILUTION ACTIVITY-COEFFICIENTS; UNIFAC GROUP-CONTRIBUTION; WATER-SYSTEMS; IONIC LIQUIDS; PREDICTION; SURFACTANTS; SOLUBILITY; SIMULATION; MIXTURES; ENERGIES;
D O I：
10.1016/j.molliq.2017.09.056
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：
Interfacial tension (IFT) between water and alkane liquid phases has been studied by dissipative particle dynamics (DPD) simulations. The DPD interaction parameters as a function of temperature are estimated using the COSMO-RS model (Conductor-like Screening Model for Real Solvents) through the Flory-Huggins interaction parameter matching the infinite dilution activity coefficient. The computed interfacial tension agrees well with the experimental values for all temperatures. The proposed method for determining DPD interactions provides the basis to estimate interactions for complex systems such as nonionic and ionic surfactant systems. (C) 2017 Published by Elsevier B.V.
引用
收藏
页码：131 / 139
页数：9
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