大学化学 >> 2022, Vol. 37 >> Issue (6): 2107104.doi: 10.3866/PKU.DXHX202107104

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模拟计算纳入现代分析技术课程的初探

温大尉()   

  • 收稿日期:2021-07-28 录用日期:2021-08-11 发布日期:2021-09-13
  • 通讯作者: 温大尉 E-mail:ontaii@163.com
  • 作者简介:温大尉, Email: ontaii@163.com
  • 基金资助:
    五邑大学高层次人才计划(2019TP007);江门市科技项目((2017) 307);江门市科技项目((2017) 149);江门市科技项目((2018) 352);广东省高等学校光电材料与应用重点实验室(2017KSYS011);广东省普通高校重点领域专项(新一代信息技术)(2021ZDZX1022);五邑大学教学质量工程与教学改革工程项目(JX2019072)

Exploration of Introducing Simulation & Calculation in Modern Analytical Technology Curriculum

Dawei Wen()   

  • Received:2021-07-28 Accepted:2021-08-11 Published:2021-09-13
  • Contact: Dawei Wen E-mail:ontaii@163.com

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摘要：

现代分析技术是一门讲授材料分析理论和仪器的课程。材料分析的基础理论涉及微观尺度和复杂的数理表达，对学生而言是难点。针对这个问题，结合了两个教学实例，采用理论模拟和密度泛函理论进行X射线衍射谱和拉曼光谱的分析，利用计算机仿真模拟技术进行教学研究。结果表明，计算机的模拟能够简单、直观和可视化地解释仪器与材料的相互作用并分析所得数据，为学生以后在工程或科研方面的工作夯实基础。

关键词: 晶体, X射线衍射, 拉曼散射, 粉末衍射模拟, 密度泛函理论

Abstract:

Modern analytical technology is a curriculum of materials analysis and instrumentation. The basic theories of materials analysis contain microscale objects and complicated mathematical contents. It is uneasy for students to understand the knowledge by the traditional education method. Therefore, the simulation of powder X-ray diffraction and Raman scattering spectrum with computers serve as two teaching examples for the education research. The results demonstrate computational simulation explains the interaction of instruments and materials in an easy, intuitive and visual way, helping students in the future work of engineering or scientific research.

Key words: Crystal, X-ray diffraction, Raman scattering, Simulation of powder diffraction, Density functional theory