Analysis of gas phase products and free radical formation mechanism in anthracite spontaneous combustion process

IF 3.1 2区化学 Q2 CHEMISTRY, ANALYTICAL

Thermochimica Acta Pub Date : 2025-03-14 DOI:10.1016/j.tca.2025.179981

Dan Zhao , Yumo Wu , Jinzhang Jia

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Abstract

Understanding the microstructure of coal is fundamental to elucidating the reaction pathways involved in spontaneous combustion. In this study, we employed simultaneous thermal analysis (TG-DSC), thermogravimetric-Fourier transform infrared spectroscopy (TG-FTIR), in-situ FTIR, and EPR(Electron Paramagnetic Resonance) to investigate the combustion behavior of anthracite. A molecular model for anthracite (C₂₀₀H₁₃₂O₁₄N₂S₁) was developed through characterization and analytical experiments, followed by ReaxFF molecular dynamics simulations of combustion at varying temperatures. The results indicate that the oxidation reactions of active functional groups serve as the primary contributor to the oxidation and thermal storage processes of anthracite. The sequence of gas phase products generation is H₂O > CO₂ > CO, with CO₂ being produced in the highest quantity, followed by H₂O, while CO is generated in the least amount. Furthermore, the reaction pathways for gas phase products are significantly influenced by free radicals such as ·CHO, ·HO, and ·H.

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无烟煤自燃过程气相产物及自由基形成机理分析

了解煤的微观结构是阐明自燃反应途径的基础。本文采用同步热分析（TG-DSC）、热重-傅里叶变换红外光谱（TG-FTIR）、原位FTIR和电子顺磁共振（EPR）研究了无烟煤的燃烧行为。通过表征和分析实验建立了无烟煤（C200H132O14N2S1）的分子模型，并对不同温度下的燃烧进行了ReaxFF分子动力学模拟。结果表明，活性官能团的氧化反应是无烟煤氧化和储热过程的主要因素。气相产物生成顺序为H2O >；二氧化碳比;CO，其中产生的CO2数量最多，其次是H2O，而CO的数量最少。此外，·CHO、·HO和·H等自由基对气相产物的反应途径有显著影响。

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来源期刊

Thermochimica Acta 化学-分析化学

CiteScore

6.50

自引率

8.60%

发文量

210

审稿时长

40 days

期刊介绍： Thermochimica Acta publishes original research contributions covering all aspects of thermoanalytical and calorimetric methods and their application to experimental chemistry, physics, biology and engineering. The journal aims to span the whole range from fundamental research to practical application. The journal focuses on the research that advances physical and analytical science of thermal phenomena. Therefore, the manuscripts are expected to provide important insights into the thermal phenomena studied or to propose significant improvements of analytical or computational techniques employed in thermal studies. Manuscripts that report the results of routine thermal measurements are not suitable for publication in Thermochimica Acta. The journal particularly welcomes papers from newly emerging areas as well as from the traditional strength areas: - New and improved instrumentation and methods - Thermal properties and behavior of materials - Kinetics of thermally stimulated processes