<p>煤自燃过程主要发生在有机大分子结构中，参与反应的物质就是组成煤的主要元素，这些元素包括C、H、O、S和N。而煤自燃热反应产生的热效应也会导致煤中元素含量的变化，表现为宏观的动力学和热力学过程。因此，本文利用实验测试、理论分析和数学计算相结合的方法，从元素变化对煤自燃热反应过程入手，采用数学方法分析元素变化与热反应过程的相关性，得到影响热反应过程的关键元素，以此探究以关键元素为单体其互相组成结构的迁移过程。从而确定煤自燃过程中元素迁移对其热反应特性影响，进一步揭示煤自燃机理，这对于煤自燃理论的发展以及防灭火材料的研发具有重要科学意义。 通过对煤自燃过程中元素变化研究，掌握了C、H、O、S和N元素在煤自燃过程中的变化规律，发现煤体在120℃之前以O/C变化为主，在120~270℃之间主要以H/C变化为主，270℃之后主要以O/C变化为主；煤中C元素与O元素含量成反比关系，且两者变化不受温度影响；采用热分析动力学方法，确定了煤各元素动力学模式函数以及表观活化能；其中H元素的表观活化能最低，即煤在氧化过程中首先最容易进行脱氢反应。O元素的表观活化能为负，这与煤氧化过程中O元素的迁移包含两个相反竞争反应有关；通过中间络合物理论以及元素热力学特性分析，确定了C、H、S和N元素从煤分子结构中迁移以及O元素嵌进煤体大分子结构均为非自发性过程，且煤在氧化过程中C元素以CO2的形式释放比CO释放时反应系统更稳定。 采用同步热分析方法，系统性研究了煤氧化和热解过程，确定了煤自燃过程中特征温度及分阶段特性，掌握了煤自燃过程热释放速率、质量以及气相产物释放规律；发现TG-差减曲线和DSC-差减曲线可更好的反映煤由于氧气参与反应所引发的质量-热量变化，可更好的阐释煤氧化机理；其中吸氧增重阶段，氧化作用与热解作用并驾齐驱，而受热分解阶段，主要以氧化作用为主。 采用灰色关联和Pearson相关系数相结合的方法，确定了元素变化与放热量、气相产物释放受煤中元素变化的共同影响，其中O元素变化对其热反应过程具有关键的促进作用，并根据分子轨道理论，揭示了O元素变化可促进煤自燃进程发生的微观机理；根据其确定的影响热反应过程的关键元素，探究了以关键元素为单体其互相组成结构的迁移过程，确定了煤自燃过程中元素迁移对其热反应特性影响，得到了促进煤自燃进程发生的关键结构，即-CH2、-C=O；确定了煤自燃进程加速温度点，即150℃，因此可将此基团作为抑制煤自燃氧化的关键结构。</p>

<p>The process of coal spontaneous combustion mainly occurs in the organic macromolecular structure, and the substances involved in the reaction are the main elements that make up coal, including C, H, O, S and N. The thermal effects generated by the thermal reaction of coal spontaneous combustion also lead to changes in the elemental content of coal, which are manifested as macroscopic kinetic and thermodynamic processes. Therefore, In this paper, the method of combining experimental tests, theoretical analysis and mathematical calculation is used to analyze the correlation between elemental changes and thermal reaction process of spontaneous combustion of coal, and to obtain the key elements affecting the thermal reaction process, so as to investigate the migration process of the key elements as monomers and their mutual composition structures. In this way, the influence of elemental migration on the thermal reaction properties during coal spontaneous combustion is determined, and the mechanism of coal spontaneous combustion is further revealed, which is of great scientific significance for the development of coal spontaneous combustion theory and the research and development of fire prevention materials. The elemental changes in the process of coal spontaneous combustion were studied to grasp the changes of C, H, O, S and N elements in the process of coal spontaneous combustion, and it was found that O/C changes were dominant before 120 &deg;C, mainly H/C changes between 120 and 270 &deg;C, and mainly O/C changes after 270 &deg;C; the C element and O element content in coal were inversely related, and the changes of both were not affected by temperature.Using a thermal analysis kinetic method, the kinetic mode functions of the elements of the coal were determined as well as the apparent activation energy; where the apparent activation energy of element H is the lowest, meaning that the coal is first and easiest to dehydrogenate during the oxidation process.The apparent activation energy of O is negative, which is related to the fact that the migration of O element during the oxidation of coal involves two opposite competing reactions.The migration of C, H, S and N elements from the molecular structure of the coal and the embedding of O elements into the macromolecular structure of the coal were determined to be non-spontaneous processes through intermediate complex theory and analysis of the thermodynamic properties of the elements, and that the release of C elements as CO2 during the oxidation of the coal is a more stable reaction system than when CO is released. A systematic study of the oxidation and pyrolysis of coal was carried out using simultaneous thermal analysis to determine the characteristic temperature and phasing characteristics of the coal spontaneous combustion process, and to grasp the heat release rate, mass and gas phase product release patterns of the coal spontaneous combustion process; it was found that the TG-difference-decrease curve and DSC-difference-decrease curve can better reflect the mass-heat changes of coal due to the participation of oxygen in the reaction, and can better explain the mechanism of coal oxidation; in the oxygen absorption and weight gain stage, oxidation and pyrolysis go hand in hand, while the heat decomposition stage is dominated by oxidation. By using the combination of grey correlation and Pearson correlation coefficients, it was confirmed that elemental changes, together with the release of heat and gas phase products, are influenced by elemental changes in coal, of which O elemental changes have a key role in promoting its thermal reaction process, and based on molecular orbital theory, the microscopic mechanism that O elemental changes can promote the occurrence of coal spontaneous combustion process was revealed; and based on its determination of the key elements affecting the thermal reaction process, the migration process of the key elements as monomers and their mutual composition structures on its thermal reaction characteristics was determined. Based on its identification of the key elements affecting the thermal reaction process, the migration process of the key elements as monomers of their mutual composition structures was investigated, and the influence of elemental migration on the thermal reaction properties of the coal during spontaneous combustion was determined, and the key structures that promote the occurrence of the spontaneous combustion process of coal, namely -CH2, -C=O, were obtained; the temperature point at which the coal spontaneous combustion process is accelerated, namely 150&deg;C, was determined, so that this group can be used as a group to inhibit the coal spontaneous combustion The key structure for the oxidation of coal was identified</p>

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