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By combing molecular dynamics simulation with experiments, oxidation reacting pathways of active groups as well as its Molecular dynamics characteristics were investigated comprehensively. A new coal spontaneous combustion theory titled “Chain Self-promoted Oxidizing Coal Spontaneous Combustion Theory Induced by Active Groups” was proposed. This proposed theory interpreted the generative mechanisms of index gases were explained, and correlated reaction pathways of active groups to characteristics of coal spontaneous combustion. This chapter not only completes the current theory of coal spontaneous combustion but also sets a scientific guidance for developing new prevention and control techniques of coal spontaneous combustion.

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Molecular Dynamics Characterization of the Evolution of Reactive Groups in Coal Oxidation Reactions

  • 章节

  • 发表日期：

    2025年

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  • Jun Deng,
  • Yaqing Li,
  • Saeid Zeinali Heris,
  • Chi-Min Shu

摘要

By combing molecular dynamics simulation with experiments, oxidation reacting pathways of active groups as well as its Molecular dynamics characteristics were investigated comprehensively. A new coal spontaneous combustion theory titled “Chain Self-promoted Oxidizing Coal Spontaneous Combustion Theory Induced by Active Groups” was proposed. This proposed theory interpreted the generative mechanisms of index gases were explained, and correlated reaction pathways of active groups to characteristics of coal spontaneous combustion. This chapter not only completes the current theory of coal spontaneous combustion but also sets a scientific guidance for developing new prevention and control techniques of coal spontaneous combustion.