Revealing the flame inhibition effect of phytic acid (PA) by PIV measurements and detailed chemical kinetic modeling of counterflow CH4/PA/air flames

IF 4.9 2区工程技术 Q1 ENGINEERING, MECHANICAL International Journal of Thermal Sciences Pub Date : 2024-10-30 DOI:10.1016/j.ijthermalsci.2024.109505

Haoran Jiang, Yong Hu, Yong Jiang, Ke Yu, Rong Qiu

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Abstract

As industrialization continues to deepen, polymers have become ubiquitous in daily life. However, their flammable characteristics pose significant safety risks. Therefore, supporting the global goal of sustainable development necessitates the development of high-performance, environmentally friendly flame retardants. Biomass phytic acid (PA) has emerged as a promising option because of its high phosphorus content and excellent biocompatibility. However, its combustion behaviors and chemical kinetic mechanisms remain unclear. In this study, quantum chemical calculation methods were used to construct a detailed PA chemical reaction kinetic model. A series of experiments were conducted to validate the model and evaluate PA's flame suppression effect. Utilizing a counterflow flame burner and particle image velocimetry (PIV), the inhibitory effect of various PA concentrations was examined based on the laminar flame speed of CH₄/PA/Air mixture. The results revealed that a merely 0.2 % addition of PA could reduce the laminar flame speed by 38.9 %, demonstrating its significant flame suppression effect. Building on the foundational GRI-Mech 3.0 and integrating PA's pyrolysis and reaction mechanism, this study developed for the first time a detailed chemical model of CH₄/PA/Air combustion. This model integrated PA's thermal decomposition module and thermodynamic data via ab-initio quantum chemical calculations, thereby accurately predicting global kinetic indicators such as laminar flame speed. Results suggested that the key reactions, such as PO₂+H + M→HOPO + M, HOPO₂+H→PO₂+H₂O, and HOPO + OH→PO₂+H₂O primarily influenced the laminar flame speed. Moreover, the CFD simulation elucidated the complex interaction between PA and flame structures. A detailed analysis of the spatial distribution of key parameters such as temperature, combustion radicals, and effective inhibition radicals unveiled the PA's flame suppression mechanism in support of the practical application of this eco-friendly flame retardant.

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通过逆流 CH4/PA/空气火焰的 PIV 测量和详细化学动力学模型揭示植酸 (PA) 的火焰抑制效果

随着工业化的不断深入，聚合物在日常生活中无处不在。然而，它们的易燃特性带来了极大的安全风险。因此，要支持全球可持续发展目标，就必须开发高性能的环保型阻燃剂。生物质植酸（PA）因其高磷含量和出色的生物相容性而成为一种前景广阔的选择。然而，其燃烧行为和化学动力学机制仍不清楚。本研究采用量子化学计算方法构建了详细的 PA 化学反应动力学模型。为了验证该模型并评估 PA 的火焰抑制效果，进行了一系列实验。利用逆流火焰燃烧器和粒子图像测速仪（PIV），根据 CH4/PA/Air 混合物的层流火焰速度考察了不同浓度 PA 的抑制效果。结果表明，仅添加 0.2% 的 PA 就能使层流火焰速度降低 38.9%，显示了其显著的火焰抑制效果。本研究以 GRI-Mech 3.0 为基础，结合 PA 的热分解和反应机理，首次建立了 CH4/PA/Air 燃烧的详细化学模型。该模型通过非原位量子化学计算，整合了 PA 的热分解模块和热力学数据，从而准确预测了层流火焰速度等全局动力学指标。结果表明，PO2+H+M→HOPO+M、HOPO2+H→PO2+H2O、HOPO+OH→PO2+H2O 等关键反应主要影响层焰速度。此外，CFD 模拟还阐明了 PA 与火焰结构之间复杂的相互作用。对温度、燃烧自由基和有效抑制自由基等关键参数空间分布的详细分析揭示了 PA 的火焰抑制机理，为这种环保型阻燃剂的实际应用提供了支持。

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来源期刊

International Journal of Thermal Sciences 工程技术-工程：机械

CiteScore

8.10

自引率

11.10%

发文量

531

审稿时长

55 days

期刊介绍： The International Journal of Thermal Sciences is a journal devoted to the publication of fundamental studies on the physics of transfer processes in general, with an emphasis on thermal aspects and also applied research on various processes, energy systems and the environment. Articles are published in English and French, and are subject to peer review. The fundamental subjects considered within the scope of the journal are: * Heat and relevant mass transfer at all scales (nano, micro and macro) and in all types of material (heterogeneous, composites, biological,...) and fluid flow * Forced, natural or mixed convection in reactive or non-reactive media * Single or multi–phase fluid flow with or without phase change * Near–and far–field radiative heat transfer * Combined modes of heat transfer in complex systems (for example, plasmas, biological, geological,...) * Multiscale modelling The applied research topics include: * Heat exchangers, heat pipes, cooling processes * Transport phenomena taking place in industrial processes (chemical, food and agricultural, metallurgical, space and aeronautical, automobile industries) * Nano–and micro–technology for energy, space, biosystems and devices * Heat transport analysis in advanced systems * Impact of energy–related processes on environment, and emerging energy systems The study of thermophysical properties of materials and fluids, thermal measurement techniques, inverse methods, and the developments of experimental methods are within the scope of the International Journal of Thermal Sciences which also covers the modelling, and numerical methods applied to thermal transfer.