大学化学 >> 2024, Vol. 39 >> Issue (1): 332-339.doi: 10.3866/PKU.DXHX202305082

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Materials Studio软件在计算化学和计算材料学课程教学中的应用

许真铭1,*(), 刘庆生2, 陈江安3   

  1. 1 南京航空航天大学材料科学与技术学院, 南京 210016
    2 江西理工大学材料冶金化学学部, 江西 赣州 341000
    3 江西理工大学资源与环境工程学院, 江西 赣州 341000
  • 收稿日期:2023-05-29 录用日期:2023-06-21 发布日期:2023-07-06
  • 通讯作者: 许真铭 E-mail:xuzhenming@nuaa.edu.cn

Application of Materials Studio Software in the Course Teaching of Computational Chemistry and Computational Materials Science

Zhenming Xu1,*(), Qingsheng Liu2, Jiangan Chen3   

  1. 1 College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
    2 Faculty of Materials, Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi Province, China
    3 School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi Province, China
  • Received:2023-05-29 Accepted:2023-06-21 Published:2023-07-06
  • Contact: Zhenming Xu E-mail:xuzhenming@nuaa.edu.cn

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摘要：

将Materials Studio软件使用引入计算化学和计算材料学等课程教学，采取“计算理论方法讲解+ 计算软件实践操作科研案例”模式进行高效课程教学，实现科研反哺高质量教学。让学生在软件实践操作中运用、巩固理论知识概念，实现理论方法水平和软件操作技能的双重提升。同时使课程教学内容变得形象具体，激发学生对计算化学和计算材料学课程的学习兴趣，培养学生的科研思维和探索能力，实现教学支撑高水平科研。

关键词: 计算模拟软件, 结构建模, 量子化学计算, 第一性原理计算, 分子动力学模拟, 蒙特卡洛模拟

Abstract:

Introducing the Materials Studio software into the course teaching of computational theory, such as computational chemistry, computational materials science, and applying the mode of "computational theory explanation + practical operation of research case by computational software" can significantly improve the teaching efficiency, realizing scientific research feeding the high-quality teaching. Application of the Materials Studio software in the course teaching can make students to apply and consolidate the theoretical knowledge concepts in the practice operations of software, and improve students' theoretical method level and software operation skill level. Meanwhile, it makes the teaching content more vivid and specific, stimulates students' interest in the course teaching of computational chemistry and computational materials science, and cultivate students' scientific research thinking and exploration ability, realizing teaching supporting the high-level scientific research.

Key words: Computational simulation software, Structural modeling, Quantum chemical calculation, First principle calculation, Molecular dynamics simulation, Monte carlo simulation