This study probes the macroscopic characteristics and microscopic mechanism of novel synthetic fly-ash-containing modified deflagration inhibitors in inhibiting methane/powdered coal deflagrations. The microscopic properties of the raw samples and post-deflagration residues were comparatively analyzed based on the macroscopic deflagration tests. Additionally, the inhibition mechanisms of fly ash loaded with nitrogenous-containing compounds (MFAC) and fly ash loaded with nitrogen- and phosphorus-containing compounds (PMFAC) in methane/powdered coal deflagration were microscopically interpreted using quantum chemical simulations. The results indicated that MFAC exhibited a weak inhibitory effect but a strong promoting effect when the concentration reached 50 g/m³; it exhibited a strong inhibitory effect when the concentration exceeded 100 g/m³. PMFAC demonstrated a stronger inhibitory effect with increasing concentration, especially in inhibiting the flame behavior and pressure parameters. Moreover, the analysis of post-deflagration residues revealed that PMFAC effectively inhibited the deflagration chemical reactions involved in methane/powdered coal and the as-obtained products. Furthermore, during the deflagration, MFAC primarily absorbed reactive free radicals (•H/•O/•OH) via the amino groups, whereas PMFAC was additionally attacked by phosphorus-containing groups, which functioned as electrophilic sites. Finally, MFAC and PMFAC exerted a cold-wall effect on flame propagation, hindered the production of active radicals, and terminated the propagation of chain reactions involved in methane/powdered coal deflagrations.

中文翻译：

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新合成粉煤灰抑制剂抑制甲烷/煤粉爆燃的实验研究及分子反应机 Scheme


本研究探讨了新型合成含粉煤灰改性爆燃抑制剂抑制甲烷/煤粉爆燃的宏观特性和微观机制。在宏观爆燃试验的基础上，对原始样品和爆燃后残留物的微观性质进行了比较分析。此外，使用量子化学模拟微观解释了甲烷/煤粉爆燃中载含氮化合物 （MFAC） 的飞灰和载有含氮和含磷化合物的飞灰 （PMFAC） 的抑制机制。结果表明，当浓度达到 50 g/m³ 时，MFAC 表现出较弱的抑制作用，但表现出较强的促进作用;当浓度超过 100 g/m³ 时表现出较强的抑制作用。PMFAC 随着浓度的增加而表现出更强的抑制作用，尤其是在抑制火焰行为和压力参数方面。此外，对爆燃后残留物的分析表明，PMFAC 有效抑制了甲烷/煤粉和所得产品中涉及的爆燃化学反应。此外，在爆燃过程中，MFAC 主要通过氨基吸收反应性自由基 （•H/•O/•OH），而 PMFAC 还受到含磷基团的攻击，这些基团起着亲电位点的作用。最后，MFAC 和 PMFAC 对火焰传播施加冷壁效应，阻碍了活性自由基的产生，并终止了与甲烷/煤粉爆燃有关的链式反应的传播。