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Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

Hengjiao Gao1, Yuqing Xiong1,*, Kaifeng Zhang1, Shengzhu Cao1, Mingtai Hu1, Yi Li1, Ping Zhang2, Xiaoli Liu3
1 Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Institute of Physics, Lanzhou, 730000, China
2 Zhejiang Provincial Key Laboratory for Cutting Tools, Taizhou University, Taizhou, 318000, China
3 School of Energy Engineering, Yulin University, Yulin, 719000, China
* Corresponding Author: Yuqing Xiong. Email:
(This article belongs to this Special Issue: Computational Tools for Renewable Materials)

Journal of Renewable Materials 2023, 11(4), 1715-1729. https://doi.org/10.32604/jrm.2022.024023

Received 22 May 2022; Accepted 18 July 2022; Issue published 01 December 2022

Abstract

The interface properties of Fe(101)/zinc silicate modified by organo-siloxane (KH-570) was studied by using the method of molecular dynamics simulation. By calculating the temperature and energy fluctuation of equilibrium state, equilibrium concentration distribution, MSD of layer and different groups, and interaction energy of two interface models, the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale. It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage (t < 20 ps). It can be seen from the multiple peak states of concentration distribution that the iron substrate, organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment. The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating. The interface thickness decreased from 7.45 to 6.82 Å, the MSD of free zinc powder was effectively reduced, and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.

Graphical Abstract

Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

Keywords

Interface model; molecular dynamics simulation; concentration distribution; MSD; interaction energy

Cite This Article

Gao, H., Xiong, Y., Zhang, K., Cao, S., Hu, M. et al. (2023). Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate. Journal of Renewable Materials, 11(4), 1715–1729.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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