理论计算辅助物理化学实验教学改革初探  

A Preliminary Exploration of the Teaching Reform of Physical Chemistry Experiments Assisted by Theoretical Calculations

作　　者：李哲[1] 黎永秀 黄涛[1] LI Zhe;LI Yongxiu;HUANG Tao(School of Chemistry and Materials Science,South-Central Minzu University,Hubei 430074,China)

机构地区：[1]中南民族大学化学与材料科学学院,湖北武汉430074

出　　处：《吉林化工学院学报》2024年第10期1-6,共6页Journal of Jilin Institute of Chemical Technology

基　　金：中南民族大学一般教研项目(JYX23021);2020年度湖北省高校线下一流课程“物理化学B”(YLKCS20003);教育部民族院校应用化学专业虚拟教研室(PRBZY19001);湖北名师工作室及应用化学国家级一流本科专业资助。

摘　　要：为深化物理化学实验教学改革,试图利用第一性原理密度泛函理论计算,辅助物理化学实验教学。针对特定物理化学实验项目,设计简便易行的算例,包括构建模型、设置参数、提交计算、结果分析等步骤,帮助学生从微观分子水平上理解物质结构与性质的关系。结果表明:多数学生对在计算机上开展化学实验具有较大兴趣,能熟练掌握相关计算操作,对比分析实验和计算结果,加深对相关物理化学原理的理解。同时掌握实验和计算技能,为将来从事科学研究打下坚实基础。To deepen the teaching reform of physical chemistry experiments,an attempt has been made to enrich the physical chemistry experiments assisted by First Principle and Density Functional Theory calculations.In this paper,the simple and practical computational examples have been designed for the typical items of physical chemistry experiments.The calculation task includes steps such as building models,setting up parameters,submitting the calculation,analyzing the results.The application of the examples helps the students understand the relationship between the structure and properties of materials from a microscopic molecular level.The results indicate that most students are interested in doing chemical experiments on computer and they can complete the computational tasks.The comparison between the experimental and theoretical results helps the students understand the principles of physical chemistry.At the same time,it is favorable to train the students of their experimental and computational skills,which paves the way for scientific research for the future.

关 键 词：理论计算 物理化学实验 教学改革 

分 类 号：G642[文化科学—高等教育学]