针对170多年来按照物理相似性、以显微组分为基础的传统煤化学研究方法普适性差和近70 a来借助现代分析仪器和量子化学计算得到的煤大分子结构模型无法解析煤结构和反应性的关联性的核心问题，提出表征可溶化程度的相对抽提率概念，构建了基于环己酮和CS2-NMP复合溶剂分步抽提煤的普适性可溶化体系，按照化学相似性将煤中有机物分为饱和分、芳香分，胶质、沥青质、碳青质和焦质6个化学族组分，开展不同变质程度煤化学族组分的物理化学结构、组成及其不同热解条件下的热解行为、热解特性、反应机理与动力学研究;提出煤热解反应主体由热离解的自由基主导的新观点，构建了普适性的煤热解自由基调控机理及其强化机制，并按照煤化学族组分的基元反应产生初始自由基、自由基调控和自由基复合3个阶段的反应机理合理有效地解析了煤等离子热解制乙炔过程反应历程与机理以及产物中乙炔选择性高达80%以上的现象、低阶煤快速热解提质实现焦油收率最大化的适宜条件等工业现象，从而形成了基于化学族组成的现代煤化学研究方法，实现了从分子水平识别、表征和描述煤的组成和物理与化学结构参数、煤中各种化学键和有害组分的存在形态，进而利用煤的化学族组成从分子水平研究煤转化过程的反应历程、反应机理和反应动力学，揭示各种煤在反应性方面的相似之处，提高煤转化过程效率、降低污染排放，为煤炭资源的高效清洁转化与利用提供借鉴。

Focusing on the failures to reveal core issue of the correlation of coal structure and reactivity based on the method of physical similarity of traditional coal chemistry in the past 170 years,and the modern analytical instruments and quantum chemical calculation of coal macromolecular structure in the last 70 years,a solubility systems for coals was developed based on a step-wise solvent extraction method with cyclohexanone followed by CS2-NMP for the first time.The concept of relative extraction yield was also proposed.According to the chemical similarity,the organic matter in coal was divided into saturates,aromatics,colloid,asphaltene,carbene and carboid.Physical and chemical structures,and composition,as well as pyrolysis behavior,pyrolysis properties,reaction mechanism and dynamics research for the groups at different metamorphic degree of coals were systematically investigated.The new ideas of radical coal pyrolysis reaction principal dominated by the thermal dissociation of radical dominated pyrolysis were proposed and the regulation mechanism of free radical and its strengthening mechanism were formulated,which can be used to explain the phenomenon of coal plasma pyrolysis of acetylene in the reaction process and mechanism,and why the product acetylene selectivity is as high as 80%,and also to interpret the tar yield maximization and other industrial phenomenon during low rank coal fast pyrolysis.Thus the study has developed the modern coal chemical research method based on chemical group compositions,realizing the coal molecular identification,the characterization and description of the coal composition,the parameters of coal physical and chemical structure,the presence of various chemical bonds and the harmful composition in coals.Therefore,taking advantage of the coal chemical group composition,from molecular level,the reaction mechanism of coal conversion process,reaction mechanism and reaction kinetics were investigated to reveal the various coal similarities in terms of reactivity.The study will improve the efficiency of the coal conversion process,reduce the pollution emission,and provide a theoretical basis for a high clean conversion of coal resources and utilization.

1 煤的可溶化体系构建

2 煤的化学族组成分离与表征

3 基于化学族组成的煤反应性研究

   3.1 煤热解自由基调控理论的构建

   3.2 煤热解自由基调控理论在煤等离子热解制乙炔过程中的应用

   3.3 煤热解自由基调控理论在低阶煤快速热解提质过程中的应用

4 结论