模拟计算用于材料有机化学课程中的教学改革试行  

The Application of Simulation Computing in Education Reform of Organic Chemistry of Materials

作　　者：刘泉 胡丽芳[1] 王剑波[1] Liu Quan;Hu Lifang;Wang Jianbo(Analytical and Testing Center,School of Chemical Engineering,Anhui University of Science and Technology,Huainan 232001,China)

机构地区：[1]安徽理工大学化学工程学院分析测试中心,安徽淮南232001

出　　处：《广东化工》2022年第15期225-227,共3页Guangdong Chemical Industry

基　　金：安徽省金青年基金项目,二维石墨炔膜用于天然气中酸性气体脱除的分子模拟研究(2108085QB50);安徽省高校自然科学重点项目,氧化石墨烯膜用于生物燃料乙醇脱水的分子模拟研究(KJ2020A0286)。

摘　　要：材料有机化学是高等教育中一门重要的学科,其与生物、医药、化工等领域紧密关联。然而多而杂的分子结构使得该课程十分抽象。模拟计算被认为是提供微观视角的有效手段,已经与多门学科交叉发展,引起了科研教育界的广泛关注。本文探讨如何将模拟计算应用于材料有机化学教学中,主要以Material studio软件为例,从分子三维空间结构绘制、结构稳定性判断、分子间作用力分析、过渡态及催化反应计算分别阐述模拟计算在材料有机化学课程中的应用实例,该套模拟程序将构建微观结构和宏观性能的匹配性关系,为学生提供动态的可视化系统,帮助学生从本质上理解反应机理,将材料有机化学教学提升到新的高度。The organic chemistry of materials is an important subject in higher education,closely related to biology,medicine,chemical engineering and other fields.However,too many complex molecular structures make the course very abstract.Simulation computing is considered to be an effective means to provide a microscopic perspective and has been integrated with many disciplines,attracting extensive attention from scientists and educators.This paper discusses how to apply the simulation calculation in the teaching of organic chemistry of materials.Taking the Material Studio software as an example,the application examples of simulation calculation in this course are illustrated from the aspects of three-dimensional molecular structure drawing,structural stability judgment,intermolecular force analysis,transition state and catalytic reaction calculations.This proposal will establish the relationship between microstructure and macroscopic properties,and provide a dynamic visualization system for students,helping students understand the reaction mechanism from the essence and promoting this teaching to a new height.

关 键 词：材料 有机化学 分子模拟 创新 教学改革 

分 类 号：TQ[化学工程]