Issue 75, 2017, Issue in Progress

Molecular dynamics simulation for the impact of an electrostatic field and impurity Mg2+ ions on hard water

Abstract

A detailed analysis of the structural parameters and dynamic parameters of hard water solutions under an external electrostatic field was performed by molecular dynamics (MD) simulations with the presence of impurity Mg2+ ions. The CaCl2 aqueous solution was chosen in the study as hard water because calcium carbonate is the main component of water scale. The effects on the CaCl2 aqueous solution caused by adding different numbers of Mg2+ ions and using an electrostatic field are examined in terms of the self-diffusion coefficient of Ca2+ ions and water molecules, the residence time of water molecules in the first water shell of Ca2+ ions, solution viscosity, characteristics of hydrogen bonds and some structural parameters, and how these effects influence the formation process of calcium carbonate when there are CO32− ions. The goal behind the study is to attain additional insights into the influence on the scale-inhibiting performance with the presence of impurity Mg2+ ions when electrostatic anti-fouling technology is used practically in hard water.

Graphical abstract: Molecular dynamics simulation for the impact of an electrostatic field and impurity Mg2+ ions on hard water

Article information

Article type
Paper
Submitted
01 Sep 2017
Accepted
27 Sep 2017
First published
10 Oct 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 47583-47591

Molecular dynamics simulation for the impact of an electrostatic field and impurity Mg2+ ions on hard water

L. Zhu, Y. Han, C. Zhang, R. Zhao and S. Tang, RSC Adv., 2017, 7, 47583 DOI: 10.1039/C7RA09715H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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