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
Multiscale Computational Study of Corrosion Inhibition Mechanism for Five Cyclic Amino Acids Based on Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulations
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 |
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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 |
| 图6 H+和Cl-在空白H2O相和吸附氨基酸分子膜相中扩散的均方位移图 |
| Fig.6 Mean square displacement plots of H+ (a) and Cl- (b) diffusion in the blank H2O phase and adsorbed amino acid film phase |
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