Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

作者：Zhang Weiwei; Li Huijing^*; Wu Yanchao; Luo Qi; Liu Huanhuan; Niu Lin^*

来源：Chemical Research in Chinese Universities, 2018, 34(5): 817-822.

DOI：10.1007/s40242-018-7349-1

• Q235 steel
• Corrosion inhibition
• Density functional theory
• Molecular dynamic simulation

The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.

• 出版日期2018-10
• 单位哈尔滨工业大学; 山东大学