全氟己酮和全氟三乙胺混合物的协同灭火机制：来自改良杯燃烧器的实验和量子化学见解

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science Pub Date : 2025-06-11 DOI:10.1016/j.ces.2025.122029

Yongjun He , Rong Guo , Jun Deng , Xin Yi , Yang Xiao , Jingyun Feng , Yin Deng

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引用次数: 0

摘要

全氟己酮（c6f120）是一种替代哈龙的灭火剂，在低浓度（<；3%体积）下表现出增强燃烧的效果，通过自由基链反应使正庚烷火焰高度增加120 %。利用改进的杯式燃烧器系统和量子化学模拟，研究了C6F12O/全氟三乙胺（C6F15N）混合物在扩散火焰（非预混燃烧）中的协同灭火机理。结果表明，纯C6F15N对正庚烷火焰的临界灭火浓度为5.8 % vol，而与20 %摩尔浓度的C6F15N混合后，该浓度降至5.12 % vol（增效指数为0.92）。添加抑制剂后，火焰核心温度降低了150 °C（从808 °C降至658 °C），反映了通过吸热分解抑制的热释放率（HRR）。密度泛函理论（DFT）计算表明，c6f120通过羰基捕获OH·自由基（HOMO-LUMO间隙：0.212 eV），而C6F15N通过其富电子氮中心破坏链式反应（HOMO-LUMO间隙：0.360 eV）。它们的协同作用结合了物理稀释、化学淬火和热吸收。本研究为设计环保型混合灭火剂提供了理论和实验依据。

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Synergistic fire suppression mechanism of perfluorohexanone and perfluorotriethylamine mixtures: Experimental and quantum chemical insights from a modified cup-burner

Perfluorohexanone (C₆F₁₂O), a Halon-alternative fire suppressant, exhibits combustion-enhancing effects at low concentrations (<3% vol), increasing n-heptane flame height by 120 % via radical chain reactions. This study investigates the synergistic fire suppression mechanism of C₆F₁₂O/perfluorotriethylamine (C₆F₁₅N) blends in a diffusion flame (non-premixed combustion) using a modified cup-burner system and quantum chemical simulations. Results demonstrate that the critical extinguishing concentration of pure C₆F₁₂O for n-heptane flames is 5.8 % vol, while blending with 20 % molar C₆F₁₅N reduces this value to 5.12 % vol (synergistic index: 0.92). Flame core temperature decreases by 150 °C (from 808 °C to 658 °C) upon suppressant addition, reflecting suppressed heat release rate (HRR) via endothermic decomposition. Density functional theory (DFT) calculations reveal that C₆F₁₂O captures OH· radicals via its carbonyl group (HOMO-LUMO gap: 0.212 eV), whereas C₆F₁₅N disrupts chain reactions through its electron-rich nitrogen center (HOMO-LUMO gap: 0.360 eV). Their synergy combines physical dilution, chemical quenching, and thermal absorption. This work provides theoretical and experimental foundations for designing eco-friendly hybrid fire suppressants.

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来源期刊

Chemical Engineering Science 工程技术-工程：化工

CiteScore

7.50

自引率

8.50%

发文量

1025

审稿时长

50 days

期刊介绍： Chemical engineering enables the transformation of natural resources and energy into useful products for society. It draws on and applies natural sciences, mathematics and economics, and has developed fundamental engineering science that underpins the discipline. Chemical Engineering Science (CES) has been publishing papers on the fundamentals of chemical engineering since 1951. CES is the platform where the most significant advances in the discipline have ever since been published. Chemical Engineering Science has accompanied and sustained chemical engineering through its development into the vibrant and broad scientific discipline it is today.