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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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