大学化学 >> 2020, Vol. 35 >> Issue (9): 185-193.doi: 10.3866/PKU.DXHX201908046

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基于Matlab GUI的微观化学反应过程可视化设计

夏越, 杨从, 段志欣()   

  • 收稿日期:2019-08-29 录用日期:2019-10-15 发布日期:2019-10-25
  • 通讯作者: 段志欣 E-mail:dzx@djtu.edu.cn

Design for Visualized Presentation of Microcosmic Chemical Reaction Process Based on Matlab GUI

Yue Xia, Cong Yang, Zhixin Duan()   

  • Received:2019-08-29 Accepted:2019-10-15 Published:2019-10-25
  • Contact: Zhixin Duan E-mail:dzx@djtu.edu.cn

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摘要：

基于准经典轨线方法和Matlab的GUI技术，我们开发设计了将a+bc三原子基元化学反应的碰撞过程可视化的动力学模拟程序，详细介绍了准经典轨线方法的基本原理、碰撞过程动力学信息的抽取和图形用户界面制作过程，并以典型反应F+HCl→Cl+HF为例展示了程序运行的结果。该程序可以将原子-双原子分子碰撞过程及碰撞的结果直观生动地通过动画的形式展现出来。学生也可以通过图形用户界面进行人机交互，从多个角度实时观察参与碰撞的原子、分子状态随时间的演化过程及结果。这有助于学生理解基元化学反应复杂的反应机理，加深对微观化学反应过程的感性认识。

关键词: 分子反应动力学, 化学反应, 可视化, 准经典轨线方法, Matlab GUI

Abstract:

Based on the quasi-classical trajectory (QCT) method and Matlab GUI technology, we developed a program code for visualizing the collision process of the elementary chemical reactions of the a + bc type. The general methodology of QCT, abstraction of dynamical properties of molecular collisions and the making of Graphical User Interface are introduced. The running results of an application to the reaction F + HCl→HF + Cl is also presented. The results showed that this program could vividly demonstrate the behavior and final state of the atom-diatom collision process in animated form. Students can interact with internal MATLAB code through graphical user interface, observe the reactive behavior and final results in real-time from multiple angles, which helps students to understand the complex reaction mechanism and deepen their perceptual impression of the chemical process at a microscopic atomic/molecular level.

Key words: Molecular reaction dynamics, Chemical reaction, Visualization, Quasi-classical trajectory method, Matlab GUI