基于MS分子模拟的表面化学实验教学项目设计与探讨

Design and exploration on experimental teaching project of surface chemistry based on MS molecular simulation

为了帮助学生构建、观察分子结构,从原子尺度分析表面/界面发生的现象,设计了基于Materials Studio(MS)分子模拟软件的实验教学项目。以氧气在贵金属Pt(111)表面发生的4步还原反应为例,较详细地介绍了使用MS软件建模、模拟分子动力学过程以及进行结果分析的完整实验流程。该类型实验教学项目能够帮助学生深入了解表面化学反应中的分子动力学过程,使他们从分子或原子尺度理解化学反应的本质,拓展表面化学认知领域,提高学习兴趣和学习效率。

In order to help students construct and observe molecular structures,and analyze surface/interface phenomena at the atomic scale,a series of experimental teaching projects based on Materials Studio(MS)molecular simulation software are designed.Taking the four-step reduction reaction of oxygen on the surface of precious metal Pt(111)as an example,the complete experimental processes of modeling,molecular dynamics simulation and result analysis by using MS software are introduced in detail.This series of experimental teaching projects can help students to have a deep understanding of the molecular dynamics process in surface chemical reactions and the nature of chemical reactions at the molecular or atomic scale,expand the cognitive field of surface chemistry,and improve students'learning interest and efficiency.