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1 含环氨基酸量子计算相关参数值

Table 1 Related parameter values of quantum computing of cyclic amino acids

Inhibitors EHOMO / eV ELUMO / eV ΔE / eV I / eV A / eV μ / eV χ / eV ΔN Histidine -5.082 -0.876 4.206 5.082 0.876 2.103 2.979 0.361 Phenylalanine -5.365 -1.113 4.252 5.365 1.113 2.126 3.239 0.296 Proline -5.131 -1.06 4.071 5.131 1.06 2.035 3.095 0.345 Tryptophan -4.586 -0.981 3.605 4.586 0.981 1.802 2.783 0.476 Tyrosine -5.12 -1.027 4.093 5.12 1.027 2.046 3.073 0.378