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Citation: Yue Xia, Cong Yang, Zhixin Duan. Design for Visualized Presentation of Microcosmic Chemical Reaction Process Based on Matlab GUI[J]. University Chemistry, ;2020, 35(9): 185-193. doi: 10.3866/PKU.DXHX201908046 shu

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

School of Science, Dalian Jiaotong University, Dalian 116028, Liaoning Province, P. R. China

Received Date: 29 August 2019

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.
- Molecular reaction dynamics,
- Chemical reaction,
- Visualization,
- Quasi-classical trajectory method,
- Matlab GUI
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