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

Goel, H and Chandran, P R and Mitra, K and Majumdar, S and Ray, P (2014) Estimation of interfacial tension for immiscible and partially miscible liquid systems by Dissipative Particle Dynamics. Chemical Physics Letters, 600. pp. 62-67. ISSN 0009-2614

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Abstract

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

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IITH Creators:
IITH CreatorsORCiD
Majumdar, SUNSPECIFIED
Mitra, Khttp://orcid.org/0000-0001-5660-6878
Item Type: Article
Uncontrolled Keywords: Computational chemistry; Liquids; Molecular dynamics
Subjects: Chemical Engineering > Biochemical Engineering
Divisions: Department of Chemical Engineering
Depositing User: Team Library
Date Deposited: 19 Dec 2014 12:01
Last Modified: 24 Jul 2017 11:20
URI: http://raiith.iith.ac.in/id/eprint/1223
Publisher URL: https://doi.org/10.1016/j.cplett.2014.03.061
OA policy: http://www.sherpa.ac.uk/romeo/issn/0009-2614/
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