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5 未添加和添加不氨基酸的N80碳钢在20%HCl中的PDP参数

Table 5 PDP parameters of N80 carbon steel without and with non-amino acids in 20%HCl

Inhibitor ba / mV·dec-1 bc / mV·dec-1 I / mA·cm-2 ηE / % Blank 94.455 185.50 1.09 - Histidine 96.44 129.77 0.26 61.35 Phenylalanine 65.227 259.74 0.17 75.82 Proline 99.185 133.41 0.49 55.32 Tryptophan 96.886 119.31 0.17 83.93 Tyrosine 67.825 130.82 0.29 73.15