University Chemistry ›› 2020, Vol. 35 ›› Issue (9): 185-193.doi: 10.3866/PKU.DXHX201908046

• Self Studies • Previous Articles     Next Articles

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

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

MSC2000: 

  • G64