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3 组氨酸、苯丙氨酸、脯氨酸、色氨酸以及酪氨酸的HOMO、LUMO轨道及静电势(ESP)分布 |
| Fig.3 HOMO (left), LUMO (middle) orbital and electrostatic potential (ESP) distribution of histidine (a), phenylalanine (b), proline (c), tryptophan (d) and tyrosine (e) |
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