Citation: Zhaohong Zuo, Wenhao Qiu, Kehan Peng, Haowen Luo, Yihan Wang, Yunren Shi. 聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验[J]. University Chemistry, ;2026, 41(10): 296-308. doi: 10.12461/PKU.DXHX202510010 shu

聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验

1.
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China;
2.
College of Big Data and Software Engineering, Chongqing University, Chongqing 401331, China;
3.
College of Optoelectronic Engineering, Chongqing University, Chongqing 401331, China

Corresponding author: Zhaohong Zuo, zzhong@cqu.edu.cn
Received Date: 9 October 2025
Accepted Date: 19 December 2025

面向课堂中的机理教学与数据驱动分析训练，本文提出一套标准化、低成本、可复现的聚乙烯热解数字化教学实验。该实验采用反应力场分子动力学方法，在云计算平台完成聚乙烯高温无氧热解过程的分子动力学模拟。为保证计算在课堂环境中可行，选用短链、无支链、无交联的简化聚合物模型。对轨迹数据进行主成分分析和统一流形近似与投影降维，随后在降维嵌入空间上实施聚类分析，结果显示：·H、·CH₃、·C₂H₃等自由基与C₂、C₃轻质烃为关键物种，机理阶段呈现“氢抽提-β裂解-终止”的演化顺序。实验通过可视化轨迹与降维聚类分析，使热解机理阶段与产物谱的关联清晰可解释，有效服务于机理教学与数据驱动分析训练，显著加深学生对复杂热解过程的理解并培养其跨学科能力，具有良好的教学适用性与推广潜力。
- Digital experiment,
- Polymer pyrolysis,
- Polyethylene,
- Molecular dynamics simulation,
- Principal component analysis,
- Cluster analysis
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沈阳化工大学材料科学与工程学院沈阳 110142