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

doi:10.1007/s40242-018-7349-1

Abstract

Abstract: 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.

Key words: Q235 steel, Corrosion inhibition, Density functional theory, Molecular dynamic simulation

ZHANG Weiwei, LI Huijing, WU Yanchao, LUO Qi, LIU Huanhuan, NIU Lin. Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel[J]. Chemical Research in Chinese Universities, 2018, 34(5): 817-822.

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