基于DFT与分子动力学模拟多尺度计算揭示含环类氨基酸缓蚀机制

白瑞雨, 黄维安, 贾江鸿, 张燕明, 刘云峰, 王增宝

Multiscale Computational Study of Corrosion Inhibition Mechanism for Five Cyclic Amino Acids Based on Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulations

BAI Ruiyu, HUANG Wei'an, JIA Jianghong, ZHANG Yanming, LIU Yunfeng, WANG Zengbao

表4 N80碳钢在20%HCl中含不同氨基酸时的阻抗参数

Table 4 Impedance parameters of N80 steel containing different amino acids in 20%HCl

Inhibitors Rs/ Ω·cm2 Rp/ Ω·cm2 CPE-T/ µF·cm-2 CPE-P ηE/ % Blank 4.009 50.75 233.81 0.82 - Histidine 1.738 108.40 62.08 0.79 53.18 Phenylalanine 1.477 202.63 41.19 0.75 74.95 Proline 2.629 90.79 82.93 0.74 44.10 Tryptophan 1.668 276.54 36.80 0.58 81.65 Tyrosine 1.690 133.93 54.91 0.90 62.11