Evaluation of interfacial properties of concentrated KCl solutions by molecular dynamics simulation

Evaluation of interfacial properties of concentrated KCl solutions by molecular dynamics simulation Colloids and Surfaces A 538 (2018) 703–710 Contents lists available at ScienceDirect Colloids and Surfaces A journal homepage: www.elsevier.com/locate/colsurfa Evaluation of interfacial properties of concentrated KCl solutions by molecular dynamics simulation Hong Peng , Mahshid Firouzi School of Chemical Engineering, The University of Queensland, Brisbane, Queensland 4072, Australia GR APHICAL A BSTRACT ARTICLE I NFO ABSTRACT Keywords: Understanding the interfacial properties of concentrated salt solutions is critical for various applications in Surface tension physical, chemical and biological processes. This study aims to evaluate the interfacial properties of potassium Surface potential chloride (KCl) solutions with concentrations ranging from 1 to 4M using the molecular dynamics simulation Molecular dynamics simulation technique. We used two different water models, TIP4P/2005 and SPC/E to calculate the local density and angle TIP4P/2005 distribution, viscosity, interfacial tension and surface potential of the salt solutions. The surface tension values SPC/E predicted by the TIP4P/2005 model showed an incremental trend in agreement with experimental data. For KCl viscosity, the predictions of TIP4P/2005 are close to the experimental data, while the predictions of SPC/E are in poor agreement with the measured viscosities. Our results show that the selection of water models significantly affects the structure properties of concentrated KCl http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Colloids and Surfaces A: Physicochemical and Engineering Aspects Elsevier

Evaluation of interfacial properties of concentrated KCl solutions by molecular dynamics simulation

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
0927-7757
eISSN
1873-4359
D.O.I.
10.1016/j.colsurfa.2017.11.063
Publisher site
See Article on Publisher Site

Abstract

Colloids and Surfaces A 538 (2018) 703–710 Contents lists available at ScienceDirect Colloids and Surfaces A journal homepage: www.elsevier.com/locate/colsurfa Evaluation of interfacial properties of concentrated KCl solutions by molecular dynamics simulation Hong Peng , Mahshid Firouzi School of Chemical Engineering, The University of Queensland, Brisbane, Queensland 4072, Australia GR APHICAL A BSTRACT ARTICLE I NFO ABSTRACT Keywords: Understanding the interfacial properties of concentrated salt solutions is critical for various applications in Surface tension physical, chemical and biological processes. This study aims to evaluate the interfacial properties of potassium Surface potential chloride (KCl) solutions with concentrations ranging from 1 to 4M using the molecular dynamics simulation Molecular dynamics simulation technique. We used two different water models, TIP4P/2005 and SPC/E to calculate the local density and angle TIP4P/2005 distribution, viscosity, interfacial tension and surface potential of the salt solutions. The surface tension values SPC/E predicted by the TIP4P/2005 model showed an incremental trend in agreement with experimental data. For KCl viscosity, the predictions of TIP4P/2005 are close to the experimental data, while the predictions of SPC/E are in poor agreement with the measured viscosities. Our results show that the selection of water models significantly affects the structure properties of concentrated KCl

Journal

Colloids and Surfaces A: Physicochemical and Engineering AspectsElsevier

Published: Feb 5, 2018

References

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