计算化学在本科生金属腐蚀与防护实验教学中的应用  

Application of computational chemistry in teaching of metal corrosion and protection experiment for undergraduates

作　　者：任雪峰 安茂忠 杨培霞 张锦秋 刘安敏 REN Xuefeng;AN Maozhong;YANG Peixia;ZHANG Jinqiu;LIU Anmin(School of Ocean Science and Technology,Dalian University of Technology,Panjin 124221,China;State Key Laboratory of Urban Water Resource and Environment,School of Chemistry and Chemical Engineering,Harbin Institute of Technology,Harbin 150001,China;State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian University of Technology,Panjin 124221,China)

机构地区：[1]大连理工大学海洋科学与技术学院,辽宁盘锦124221 [2]哈尔滨工业大学化工与化学学院,城市水资源与水环境国家重点实验室,黑龙江哈尔滨150001 [3]大连理工大学化工学院盘锦分院,精细化工国家重点实验室,辽宁盘锦124221

出　　处：《电镀与涂饰》2022年第12期895-900,共6页Electroplating & Finishing

摘　　要：以本科生金属腐蚀与防护实验教学中计算化学的应用为例,展示了以量子化学计算与分子动力学模拟研究金属缓蚀剂作用机理的具体实践过程。以1,2,3-三氮唑、1,2,4-三氮唑与苯并三氮唑(BTA)、2-巯基苯并噻唑(MBT)、2-巯基苯并咪唑(MBI)的理论研究为例,展示了缓蚀剂的前线分子轨道能级与其界面吸附行为的对应关系。将计算化学引入传统实验教学中,可以提升学生的科研创新思维与创新能力,培养学生通过计算化学手段高效解决化学研究问题的能力。Based on the application of computational chemistry in the teaching of metal corrosion and protection experiment for undergraduates,the research on mechanisms of metal corrosion inhibitors by quantum chemical calculation and molecular dynamics simulation were demonstrated.Through theoretical studies of 1H-1,2,3-triazole,1H-1,2,4-triazole,benzotriazole(BTA),2-mercaptobenzothiazole(MBT),and 2-mercaptobenzimidazole(MBI),it can be proved that the interfacial adsorption behavior of a corrosion inhibitor is directly related to the level of its highest occupied molecular orbital.The introduction of computational chemistry in the teaching of traditional experiment will enhance the creative thinking and ability in scientific research for undergraduates,and help them develop the ability to improve the research efficiency of chemical questions by means of computational chemistry.

关 键 词：金属腐蚀与防护 实验 教学 计算化学 分子动力学 创新能力 

分 类 号：O643.12[理学—物理化学] TG178[理学—化学]