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

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