摘要
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 affmity（PA） calculations demonstrated that 2-（quinolin-2-yl）quinazolin4（3H）-one inhibitor has the ten- dency 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.
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 affmity（PA） calculations demonstrated that 2-（quinolin-2-yl）quinazolin4（3H）-one inhibitor has the ten- dency 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.
基金
Supported by the National Natural Science Foundation of Chnia（Nos.21672046, 21372054, 21503056, 51171094） and the Fundamental Research Funds for the Central Universities, China（No.HIT.NSRIF.201701）.
