Estimation of interfacial tension for immiscible and partially miscible liquid systems by Dissipative Particle Dynamics

被引：18

作者：

Goel, Himanshu ^{[1
]}

Chandran, P. Rakesh ^{[1
]}

Mitra, Kishalay ^{[1
]}

Majumdar, Saptarshi ^{[1
]}

Ray, Partha ^{[2
]}

机构：

[1] Indian Inst Technol, Dept Chem Engn, Hyderabad, Andhra Pradesh, India

[2] Univ Calcutta, Dept Chem Engn, Kolkata, W Bengal, India

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 600卷

关键词：

MOLECULAR-DYNAMICS; FORCE; WATER; MODELS; GAP;

D O I：

10.1016/j.cplett.2014.03.061

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：

Dissipative Particle Dynamics (DPD) can calculate mesoscale properties like interfacial tension for liquid-liquid systems with much less computational rigor compared to Molecular Dynamics (MD). As of now, no general coarse graining protocol is available for estimating interfacial tension for large number of immiscible and partially miscible systems. In the present effort, a protocol has been formulated for coarse graining of liquid molecules based on underlying chemistry and physics of the individual components and the capability of DPD framework based on self-repulsive interaction parameters of each component to estimate interfacial tension for large number of liquid-liquid systems is tested. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：62 / 67

页数：6

共 49 条

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