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<p>Hydrogen-blended natural gas (HCNG, primarily composed of CH₄–H₂ mixtures) holds high greenhouse gas emission reduction potential, but its large-scale application is hindered by fire and explosion risks under high-temperature and high-pressure conditions. To reduce these risks, ReaxFF molecular dynamics (ReaxFF-MD) was conducted to investigate the effects of CF₄ on CH₄–H₂–O₂ combustion at 2400–3200&#xa0;K and 100&#xa0;MPa. Results revealed that CF₄ significantly suppressed combustion through multiple mechanisms. Specifically, with CF₄ addition, OH and HO₂ radicals were consumed via combination with intermediates generated from CF₄, such as CH<sub>3</sub>F. Meanwhile, CH₃ radicals gradually accumulated due to blocked consumption pathways. Moreover, F radicals competed with the CH₄–H₂–O₂ chain reaction through reactions such as H₂ + F → HF + H, thereby reducing the concentration of radicals (e.g., OH). Additionally, quantitative analysis showed that at 10% CF₄ concentration, the ignition delay was prolonged by 48.00% and maximum consumption rate reduced by 17.91%, with activation energies for CH₄ and H₂ oxidation increased by 7.31% and 15.10%, respectively. This work clarifies the distinct kinetic mechanisms of CF₄ inhibition in CH₄-H₂ blended combustion, laying a theoretical foundation for fire hazard mitigation and targeted prevention strategies throughout the HCNG lifecycle.</p>

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Inhibition Mechanisms of CF₄ on Methane-Hydrogen Co-combustion: A Molecular Dynamics Study

  • 期刊论文

  • 发表日期：

    2026年7月31日

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  • Yuhang Ge,
  • Dihua Ouyang,
  • Wei Chen

摘要

Hydrogen-blended natural gas (HCNG, primarily composed of CH₄–H₂ mixtures) holds high greenhouse gas emission reduction potential, but its large-scale application is hindered by fire and explosion risks under high-temperature and high-pressure conditions. To reduce these risks, ReaxFF molecular dynamics (ReaxFF-MD) was conducted to investigate the effects of CF₄ on CH₄–H₂–O₂ combustion at 2400–3200 K and 100 MPa. Results revealed that CF₄ significantly suppressed combustion through multiple mechanisms. Specifically, with CF₄ addition, OH and HO₂ radicals were consumed via combination with intermediates generated from CF₄, such as CH3F. Meanwhile, CH₃ radicals gradually accumulated due to blocked consumption pathways. Moreover, F radicals competed with the CH₄–H₂–O₂ chain reaction through reactions such as H₂ + F → HF + H, thereby reducing the concentration of radicals (e.g., OH). Additionally, quantitative analysis showed that at 10% CF₄ concentration, the ignition delay was prolonged by 48.00% and maximum consumption rate reduced by 17.91%, with activation energies for CH₄ and H₂ oxidation increased by 7.31% and 15.10%, respectively. This work clarifies the distinct kinetic mechanisms of CF₄ inhibition in CH₄-H₂ blended combustion, laying a theoretical foundation for fire hazard mitigation and targeted prevention strategies throughout the HCNG lifecycle.