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计算化学应用于金属材料腐蚀与防护实验课程

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计算化学对材料的设计、研发以及机理的研究具有十分重要的作用,在金属材料腐蚀与防护实验课程中有许多抽象难懂的作用机理.我们可以借助计算化学形象生动的展示作用机理.本论文探究了二硫代水杨酸(DSA)、双(2-氨基苯基)二硫(APD)和 2,2'-二苯甲酰氨基二苯二硫(DPD)对铜在硫酸溶液中的缓蚀作用机理.生动有趣的给金属材料方向的学生呈现了缓蚀剂中不同官能团对其缓蚀性能的影响.阐明前线分子轨道(HOMO 轨道和 LUMO 轨道)、Fukui 指数与其缓蚀性能之间的关系,并且采用分子动力学模拟探究二硫衍生物中给电子基团和吸电子基团对缓蚀性能的影响.二硫代水杨酸中的羧基属于吸电子基团、双(2-氨基苯基)二硫和 2,2'-二苯甲酰氨基二苯二硫的氨基和苯酰胺属于供电子基团.增强学生对科研的兴趣和创新本领,学会利用量子化学计算和分子动力学模拟来处理金属腐蚀防护的相关科研问题.
Application of Quantum Chemical Computation and Molecular Dynamics Simulation Research in Metal Materials Corrosion and Protection Experimental Courses
Computational chemistry plays an important role in the design,development and discovery of materials and mechanisms.There are many abstract and difficult-to-understand mechanisms of action in the experimental courses on corrosion and protection of metal materials.We can use computational chemistry to vividly demonstrate the mechanism of action.In this paper,we explored the corrosion inhibition mechanism of dithiosalicylic acid,bis(2-aminophenyl)disulfide and 2,2'-dibenzoylamidodiphenyldisulfide on copper in sulfuric acid solution.It vividly and interestingly presents the impact of different functional groups in corrosion inhibitors on their corrosion inhibition performance to students majoring in metal materials.Reveal the relationship between frontier molecular orbitals(HOMO orbitals and LUMO orbitals),Fukui and dipole moment values and their corrosion inhibition performance.Molecular dynamics simulations were also used to explore the effects of electron-donating groups and electron-withdrawing groups in disulfide derivatives on corrosion inhibition performance.The carboxyl group in dithiosalicylic acid is an electron-withdrawing group,and the amino group and benzamide of bis(2-aminophenyl)disulfide and 2,2'-dibenzoylaminodiphenyldisulfide are electron-donating groups.Enhance students'interest in scientific research and innovation skills,and learn to use quantum chemical calculations and molecular dynamics simulations to deal with scientific research issues related to metal corrosion protection.

metal material corrosion and protectionexperimental coursescomputational chemistrycorrosion inhibitorsdisulfide derivatives

谭伯川、邓洪达、兰伟、曹献龙、孙建春

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重庆科技学院,重庆 401331

金属材料腐蚀与防护 实验课程 计算化学 缓蚀剂 二硫衍生物

中国科协青年托举工程项目(第八届)重庆市自然科学基金面上项目重庆市博士后特别资助项目重庆市高等教育教学改革研究项目重庆科技学院本科教育教学改革研究项目重庆科技学院研究生教育教学改革研究项目重庆科技学院本科教育教学改革研究项目重庆市高等教育教学改革研究项目

2022QNRC001CSTB2022NSCQ-MSX13692022CQBSHTB3111213336201921YJG2023y009202277233433

2024

广东化工
广东省石油化工研究院

广东化工

影响因子:0.288
ISSN:1007-1865
年,卷(期):2024.51(5)
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