量子化学方法在煤自燃机理方面的应用及进展  

Application and progress of quantum chemical methods in the mechanism of spontaneous coal combustion

作　　者：张卫 臧立岩 李靖 ZHANG Wei;ZANG Liyan;LI Jing(Shanxi Institute of Energy,Taiyuan 030600,China;Coal Industry Taiyuan Design Institute Group Co.,Ltd.Taiyuan 030001,China)

机构地区：[1]山西能源学院地质与测绘工程系,太原030600 [2]煤炭工业太原设计研究院集团有限公司,太原030001

出　　处：《科技导报》2024年第4期73-83,共11页Science & Technology Review

基　　金：2021年度山西省高等学校教学改革创新项目(J2021805)。

摘　　要：煤中自由基是诱发煤自燃的首要因素之一,有效防止煤自燃的实质便是抑制煤中活性自由基对氧化反应的促进作用。系统地总结了煤中活性自由基——含氧自由基和脂肪族烃基在煤自燃过程中的反应,并指出目前研究煤自燃机理的不足,如煤分子模型类型单一,且多仅考虑煤中含氧自由基的反应过程,并未将含氧自由基、煤中缺陷和杂原子同时存在下的反应进行研究;指出目前的研究多集中于CO_(2)、H_(2)O和CO的生成路径,未对煤自燃产生的SO_(2)、H_(2)S等有毒气体进行很好的解释。从煤中活性自由基角度,针对性分析了制备抗氧化剂的应用研究,这是未来制备绿色高效阻燃剂的有效路径。提出了可从煤有机显微组分分子结构进行研究,不同显微组分的理化性质各不相同,因此,查明不同煤中的显微组分至关重要,特别是其内部活性自由基的类型。Free radical in coal is one of the primary factors to induce coal spontaneous combustion of,and the essence of effectively preventing spontaneous combustion of coal is to inhibit the promotion of oxidation reactions by reactive free radicals in coal.The reactions of reactive radicals in coal(oxygen-containing radicals and aliphatic hydrocarbon radicals)in the process of coal spontaneous combustion were systematically summarized,and the inadequacies of the current research on coal spontaneous combustion mechanism were pointed out,such as the single type of coal molecular models which only considered the reaction process of oxygen-containing radicals in coal,but not consider the reactions in the presence of oxygen-containing radicals,defects and heteroatoms in coal at the same time.The research mostly focused on the pathways of CO_(2),H_(2)O and CO generation,without a proper explanation of the toxic gases such as SO_(2) and H_(2)S produced by coal spontaneous combustion.Secondly,from the perspective of reactive free radicals in coal,the application research of prepared antioxidants was analyzed in a targeted manner,which will be an effective path to prepare green and efficient flame retardants in the future.It was proposed that the molecular structure of the maceral of coal can be studied in terms of their different physicochemical properties,so it was crucial to identify the maceral in different coals,especially the types of their internal reactive radicals.

关 键 词：煤自燃 脂肪族侧链 含氧官能团 量子化学 阻燃剂 

分 类 号：TD752.2[矿业工程—矿井通风与安全] O641.121[理学—物理化学]