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Citation: Dawei Wen. 模拟计算纳入现代分析技术课程的初探[J]. University Chemistry, ;2022, 37(6): 210710. doi: 10.3866/PKU.DXHX202107104 shu

模拟计算纳入现代分析技术课程的初探

Dawei Wen ^,

School of Applied Physics and Materials, Wuyi University, Jiangmen 529020, Guangdong Province, China

Corresponding author: Dawei Wen, ontaii@163.com
Received Date: 28 July 2021

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。
- Crystal,
- X-ray diffraction,
- Raman scattering,
- Simulation of powder diffraction,
- Density functional theory
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