聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验

引用本文: 左赵宏, 邱文豪, 彭可涵, 罗皓文, 王怡涵, 时允仁. 聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验[J]. 大学化学, 2026, 41(10): 296-308. doi: 10.12461/PKU.DXHX202510010 shu

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

左赵宏 ^{1,
,} ,
邱文豪 ^1, ,
彭可涵 ^2, ,
罗皓文 ^2, ,
王怡涵 ^3, ,
时允仁 ^1,

1.
重庆大学化学化工学院, 重庆 401331;
2.
重庆大学大数据与软件学院, 重庆 401331;
3.
重庆大学光电工程学院, 重庆 401331

通讯作者: 左赵宏,E-mail:zzhong@cqu.edu.cn

基金项目:
重庆市高等教育教学改革研究重点项目AI+“大物化”课程体系建设探索(252011)；虚拟仿真实验教学一流课程基于ReaxFF模拟计算高聚物降解反应动力学实验；重庆大学校级教改项目AI驱动个人能力提升(2024Y06)；重庆大学人工智能赋能课程建设项目计算化学与现代分子设计；重庆市高等教育教学改革研究项目基于实验室开放构筑大学生“第二课堂”科技创新平台(233010)

摘要: 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。

关键词:

English

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: 09 October 2025
Accepted Date: 19 December 2025
Available Online: 16 January 2026

Abstract: 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。

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验

通讯作者: 左赵宏,E-mail:zzhong@cqu.edu.cn

English

聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验

Corresponding author: Zhaohong Zuo, zzhong@cqu.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验

通讯作者: 左赵宏,E-mail:zzhong@cqu.edu.cn

English

聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验

Corresponding author: Zhaohong Zuo, zzhong@cqu.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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