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

[41] A DISSIPATIVE PARTICLE DYNAMICS MODEL OF LIQUID-BRIDGE FORMED BETWEEN ATOMIC FORCE MICROSCOPY TIP AND FLAT SUBSTRATE
Hemeda, Ahmed A.
Mishra, Anupam
Torabi, Mohsen
Liu, Ting
Palko, James
Ma, Yanbao
4TH THERMAL AND FLUIDS ENGINEERING CONFERENCE, ASTFE 2019, 2019,
[42] A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM)
Nair, Anjan R.
Sathian, Sarith P.
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (08)
[43] MEASUREMENTS AND CORRELATION OF LIQUID-LIQUID INTERFACIAL-TENSION FOR WATER-ORGANIC COMPOUND-ACETIC ACID TERNARY-SYSTEMS
NAKAHARA, S
MASAMOTO, H
KAGAKU KOGAKU RONBUNSHU, 1993, 19 (04) : 663 - 668
[44] The effect of surfactants on hydrate particle agglomeration in liquid hydrocarbon continuous systems: a molecular dynamics simulation study
Fang, Bin
Ning, Fulong
Hu, Sijia
Guo, Dongdong
Ou, Wenjia
Wang, Cunfang
Wen, Jiang
Sun, Jiaxin
Liu, Zhichao
Koh, Carolyn A.
RSC ADVANCES, 2020, 10 (52) : 31027 - 31038
[45] Quaternary liquid-liquid equilibria of systems with two partially miscible solvent pairs:: 1-octanol plus 2-methoxy-2-methylpropane plus water plus ethanol at 25°C
Arce, A
Blanco, M
Soto, A
FLUID PHASE EQUILIBRIA, 1998, 146 (1-2) : 161 - 173
[46] Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe-Andersen equations of motion
Qian, Hu-Jun
Liew, Chee Chin
Mueller-Plathe, Florian
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (12) : 1962 - 1969
[47] Molecular dynamics simulations of the interfacial tension and the solubility of brine/H2 /CO2 systems: Implications for underground hydrogen storage
Adam, Abdelateef M.
Bahamon, Daniel
Al Kobaisi, Mohammed
Vega, Lourdes F.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 78 : 1344 - 1354
[48] Multiscale Modeling of Mass Transfer and Adsorption in Liquid-Liquid Dispersions. 1. Molecular Dynamics Simulations and Interfacial Tension Prediction for a Mixed Monolayer of Mono- and Tetracarboxylic Acids
Kovalchuk, K.
Riccardi, E.
Grimes, B. A.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2014, 53 (29) : 11691 - 11703
[49] Molecular dynamics simulation of interfacial tension of the CO2-CH4-water and H2-CH4-water systems at the temperature of 300 K and 323 K and pressure up to 70 MPa
Doan, Quoc Truc
Keshavarz, Alireza
Miranda, Caetano R.
Behrenbruch, Peter
Iglauer, Stefan
JOURNAL OF ENERGY STORAGE, 2023, 66

← 1 2 3 4 5 →