大学化学

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结构化学教学中波函数实时渲染的探索与实践——JCHEM可视化平台开发与应用

钱苗苗1,2, 赵旭2, 郭玉鹏2,3, 朱燕超2   

  1. 1 吉林大学化学国家级实验教学示范中心, 吉林 长春 130012;
    2 吉林大学化学学院, 吉林 长春 130012;
    3 国家教材建设重点研究基地(高等学校理学教材研究), 吉林 长春 130012
  • 收稿日期:2026-04-15 录用日期:2026-06-04
  • 通讯作者: 朱燕超 E-mail:yanchao_zhu@jlu.edu.cn Yanchao Zhu
  • 基金资助:
    国家教材基地重大项目(2025GH-ZDA-GJ-Y-032)

Exploration and Practice of Real-time Wave Function Rendering in Structural Chemistry Teaching: Development and Application of the JCHEM Visualization Platform

Miaomiao Qian1,2, Xu Zhao2, Yupeng Guo2,3, Yanchao Zhu2   

  1. 1 National Demonstration Center for Experimental Chemistry Education, Jilin University, Changchun 130012, Jilin Province, China;
    2 College of Chemistry, Jilin University, Changchun 130012, Jilin, China;
    3 National Research Center for Educational Materials (Research on Science Textbooks in Higher Education), Changchun 130012, Jilin, China
  • Received:2026-04-15 Accepted:2026-06-04
  • Contact: Yanchao Zhu E-mail:yanchao_zhu@jlu.edu.cn

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摘要： 本文将图形处理器(Graphics Processing Unit，GPU)并行计算引入结构化学可视化教学，开发了JCHEM可视化平台，实现了免安装、免配置的复数波函数实时交互探索。针对传统工具存在的编程门槛高、相位信息缺失等问题，平台采用WebGL (Web Graphics Library)纯前端架构与色相、饱和度、亮度(HSV)色彩映射，支持类氢原子轨道的复数线性组合可视化及系数实时调整。平台通过HSV色彩映射直观展示波函数相位信息，利用复平面拖拽交互实现轨道系数的实时调整。教学实践初步反馈表明，该平台有助于学生建立“系数–形状”的直觉关联，弥合量子力学的数学形式与物理图像之间的鸿沟。相关教学效果的系统性评估仍在持续跟踪和总结中。

关键词: 结构化学, 波函数可视化, WebGL, GPU并行计算, 教学改革

Abstract: This paper introduces GPU (Graphics Processing Unit) parallel computing into structural chemistry visualization teaching through the development of the JCHEM visualization platform, which enables installation- and configuration-free real-time interactive exploration of complex wave functions. To address the issues of high programming barriers and missing phase information in traditional tools, the platform adopts a pure front-end WebGL (Web Graphics Library) architecture with HSV (Hue, Saturation, Value) color mapping, supporting the visualization of complex linear combinations of hydrogen-like atomic orbitals and real-time adjustment of coefficients. The platform intuitively displays wave function phase information via HSV color mapping and allows real-time adjustment of orbital coefficients through dragand-drop interaction on the complex plane. Preliminary feedback from teaching practice indicates that the platform helps students establish an intuitive association between “coefficients and shapes”, thereby bridging the gap between the mathematical formalism and physical images of quantum mechanics. Systematic evaluation of the teaching effectiveness is still ongoing.

Key words: Structural chemistry, Wave function visualization, WebGL, GPU parallel computing, Teaching reform