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2 含环氨基酸与Fe(110)表面的相互作用吸附能和结合能

Table 2 Interaction adsorption energy and binding energy between cyclic amino acids and Fe(110) surface

Inhibitors Eads / kJ·mol-1 Ebinding / kJ·mol-1 Histidine -307.11 307.11 Phenylalanine -379.01 379.01 Proline -288.16 288.16 Tryptophan -381.45 381.45 Tyrosine -366.40 366.40