N-烷基吡啶季铵盐类缓蚀剂缓蚀性能的理论研究

Theoretical Evaluation of Corrosion Inhibition Performance of N-alkyl Pyridinium Salt Corrosion Inhibitors

采用密度泛函理论和分子动力学模拟相结合的方法,从理论上探讨了实验室自制的两种缓蚀剂(代号P-8和PEQ-8)对碳钢腐蚀的抑制性能,结合理论计算结果,探讨了P-8和PEQ-8对碳钢的缓蚀机理。量子化学参数计算表明,P-8在腐蚀抑制过程中,具有较强的反应活性。分子动力学模拟说明两种缓蚀剂均能与铁表面相互作用,且P-8在金属表面吸附的能力比PEQ-8更强。显然,理论分析结果显示P-8对碳钢的缓蚀性能比PEQ-8更强。

By combing the density functional theory with MD simulations, the corrosion inhibition performance of two laboratory made corrosion inhibitors （P-8 and PEQ-8） on the corrosion of mild steel has been theoretically investi- gated, and its inhibition mechanism have also been analyzed according to the theoretical results. Quantum chemical parameters indicate that the reaction activity of P-8 is higher than that of PEQ-8 while molecular dynamics simula- tion results show that both two corrosion inhibitors can interact with the surface of steel and the absorption ability of P-8 on the metal surfaces is stronger than that of PEQ-8 . Therefore,these foundings reveal that P-8 exhibits a higher inhibition efficiency than that of PEQ-8.