Hengjiao Gao1, Yuqing Xiong1,*, Kaifeng Zhang1, Shengzhu Cao1, Mingtai Hu1, Yi Li1, Ping Zhang2, Xiaoli Liu3
Journal of Renewable Materials, Vol.11, No.4, pp. 1715-1729, 2023, DOI:10.32604/jrm.2022.024023
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… More >
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