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
1. [1]
  S.H. Hamid, Handbook of Polymer Degradation, 2nd Ed., CRC Press: London, UK, 2000.
2. [2]
  E. Dümichen, A.-K. Barthel, U. Braun, C.G. Bannick, K. Brand, M. Jekel, R. Senz, Water Res. 2015, 85, 451.
3. [3]
  N. Saadatkhah, A. Carillo Garcia, S. Ackermann, P. Leclerc, M. Latifi, S. Samih, G.S. Patience, J. Chaouki, Can. J. Chem. Eng. 2020, 98(1), 34.
4. [4]
  J. Liu, X. Li, L. Guo, M. Zheng, J. Han, X. Yuan, F. Nie, X. Liu, J. Mol. Graph. Model. 2014, 53, 13.
5. [5]
  K. Achuthan, D. Raghavan, B. Shankar, S.P. Francis, V.K. Kolil, Int. J. Educ. Technol. High. Educ. 2021, 18(1), 38.
6. [6]
  IEA. Global EV Outlook 2024. [2026-01-04] https://www.iea.org/reports/global-ev-outlook-2024.
7. [7]
  IPCC. Climate Change 2022: Mitigation of Climate Change-Summary for Policymakers. [2026-01-04]. https://www.ipcc.ch/report/ar6/wg3/.
8. [8]
  S.M. Al-Salem, P. Lettieri, J. Baeyens, Waste Management 2009, 29(10), 2625.
9. [9]
  J.A. Onwudili, N. Insura, P.T. Williams, J. Anal. Appl. Pyrolysis. 2009, 86(2), 293.
10. [10]
  A.C.T. Van Duin, S. Dasgupta, F. Lorant, W.A. Goddard, J. Phys. Chem. A 2001, 105(41), 9396.
11. [11]
  S. Plimpton, J. Comput. Phys. 1995, 117(1), 1.
12. [12]
  A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S. Crozier, P.J. In’t Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, Comput. Phys. Commun. 2022, 271, 108171.
13. [13]
  T.P. Senftle, S. Hong, M.M. Islam, S.B. Kylasa, Y. Zheng, Y.K. Shin, C. Junkermeier, R. Engel-Herbert, M.J. Janik, H.M. Aktulga, npj Comput. Mater. 2016, 2, 15011.
14. [14]
  K. Chenoweth, A.C.T.V. Duin, W.A. Goddard, J. Phys. Chem. A 2008, 112(5), 1040.
15. [15]
  H.M. Aktulga, J.C. Fogarty, S.A. Pandit, A.Y. Grama, Parallel Comput. 2012.
16. [16]
  S.R. Hare, L.A. Bratholm, D.R. Glowacki, B.K. Carpenter, Chem. Sci. 2019, 10.
17. [17]
  L. Mcinnes, J. Healy, J. Open Source Softw. 2018, 3(29), 861.
18. [18]
  Z. Xu, C. Cheng, J.L. Zhong, Jingxin. Journal of analytical & applied pyrolysis 2023, 175(10), 1.1.
19. [19]
  L. Chen, D.R. Roe, M. Kochert, C. Simmerling, R.A. Miranda-Quintana, J. Chem. Theory Comput. 2024, 20(13), 15.
20. [20]
  A.H. Balzer, Z.R. Hinton, B.C. Vance, D.G. Vlachos, L.S.T.J. Korley, T.H.E. Iii, ACS Cent. Sci. 2024, 10(9), 10.
21. [21]
  Z. Xu, Q. Xie, C. Chen, X. Jiang, Polym. Degrad. Stab. 2023, 208, 110249.
22. [22]
  I.T. Jolliffe, J. Cadima, Philos. Trans. R. Soc. A 2016, 374(2065), 20150202.
23. [23]
  L.J. Fetters, D.J. Lohse, S.T. Milner, W.W. Graessley, Macromolecules 1999, 32(20), 6847.
24. [24]
  J. Krajenta, Molecules 2024, 29(14), 3410.
25. [25]
  Y.S. Cho, M.J. Shim, S.W. Kim, Mater. Chem. Phys. 1998, 52(1), 94.
26. [26]
  Y. LeCun, Y. Bengio, G. Hinton, Nature 2015, 521(7553), 436.
27. [27]
  X. Liu, X. Li, J. Liu, Z. Wang, B. Kong, X. Gong, X. Yang, W. Lin, L. Guo, Polym. Degrad. Stab. 2014, 104, 62.
28. [28]
  A. Maćkiewicz, W. Ratajczak, Comput. Geosci. 1993, 19(3), 303.
29. [29]
  L. McInnes, J. Healy, N. Saul, L. Großberger, J. Open Source Softw. 2018, 3(29), 861.
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