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3 腐蚀性物质(H+、Cl-)在H2O相和氨基酸分子膜相中的扩散系数

Table 3 Diffusion coefficients of corrosive substances (H+, Cl-) in H2O phase and amino acid molecular membrane phase

Solution H+ / cm2·s-1 Cl- / cm2·s-1 H2O 2.87 × 10-5 2.19 × 10-6 Histidine 2.78 × 10-6 2.67 × 10-7 Phenylalanine 2.02 × 10-6 3.54 × 10-8 Proline 1.39 × 10-6 9.15 × 10-9 Tryptophan 5.67 × 10-7 1.77 × 10-9 Tyrosine 6.46 × 10-7 2.52 × 10-9