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<p>The pyrolysis oil derived from biomass and polypropylene (PP) has practical application potential. However, a detailed molecular-level understanding of its yield and composition is insufficient. In this work, the co-pyrolysis of biomass and PP was investigated using thermogravimetric analysis (TG), micro-pyrolysis, and reactive force field molecular dynamics (ReaxFF MD) simulations. The biomass sample was a model compound, comprising cellulose, hemicellulose, and lignin, mimicking the composition of waste biomass. Pyrolysis oils were classified based on chemical structures through bond analysis, providing understanding of product composition. Results showed consistency between TG characteristics and pyrolysis oil composition, as well as their temperature-dependent variations, observed in both experiments and simulations. Co-pyrolysis decreased activation energy by 14.7%, showing a synergistic effect of biomass and PP. Co-pyrolysis improved light oil yield, with a maximum of 45.8% at 2620&#xa0;K, and inhibited carboxylic acids, reducing content from 6.5% to 3.7% at 623&#xa0;K, enhancing oil quality. These findings offer insights into molecular mechanisms of biomass and plastic co-pyrolysis and have implications for resource recovery, waste management, and production of higher-quality pyrolysis oils.</p> Graphical Abstract <p></p>

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Investigation on Characteristics of Pyrolysis Oil Produced by Co-pyrolysis of Biomass and Polypropylene Based on ReaxFF Molecular Dynamics Simulations

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Yongli Zhou,
  • Yuyan Hu,
  • Sijia Xu,
  • Yuheng Feng,
  • Dezhen Chen,
  • Weijie Hu,
  • Pengfei Zhang

摘要

The pyrolysis oil derived from biomass and polypropylene (PP) has practical application potential. However, a detailed molecular-level understanding of its yield and composition is insufficient. In this work, the co-pyrolysis of biomass and PP was investigated using thermogravimetric analysis (TG), micro-pyrolysis, and reactive force field molecular dynamics (ReaxFF MD) simulations. The biomass sample was a model compound, comprising cellulose, hemicellulose, and lignin, mimicking the composition of waste biomass. Pyrolysis oils were classified based on chemical structures through bond analysis, providing understanding of product composition. Results showed consistency between TG characteristics and pyrolysis oil composition, as well as their temperature-dependent variations, observed in both experiments and simulations. Co-pyrolysis decreased activation energy by 14.7%, showing a synergistic effect of biomass and PP. Co-pyrolysis improved light oil yield, with a maximum of 45.8% at 2620 K, and inhibited carboxylic acids, reducing content from 6.5% to 3.7% at 623 K, enhancing oil quality. These findings offer insights into molecular mechanisms of biomass and plastic co-pyrolysis and have implications for resource recovery, waste management, and production of higher-quality pyrolysis oils.

Graphical Abstract