Coal pyrolysis essentially involves the decomposition chemical reaction of organic matters in coal under the drive of thermal fields. This heavily depends on the directed dissociation of different types of chemical bonds in coal macrostructures. The mechanism of temperature field regulation of various chemical bond dissociation during coal pyrolysis has not been obtained. The quantitative and intuitive depiction of the chemical bond dissociation of macerals is lacking at the microscopic perspective. This work provides chemical bond dissociation insights into macerals pyrolysis based on a comprehensive study. The relationship between temperature range and various chemical bonds dissociation have been established. The pyrolysis kinetics characteristics of macerals are quantitatively described. The molecular structure evolution characteristics and different chemical bonds dissociation of macerals are directly visual depicted by molecular dynamics calculations. The work could guide the intensification of the orderly conversion regulation and the chemical energy cascade release in coal utilization.

中文翻译：

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清华烟煤有机显微组分热解的化学键解离见解：镜质组与惰质组


煤热解本质上是煤中有机物在热场驱动下发生的分解化学反应。这在很大程度上取决于煤宏观结构中不同类型化学键的定向解离。煤热解过程中各种化学键解离的温度场调控机制尚未获得​​。缺乏微观视角下对显微物质化学键解离的定量和直观描述。这项工作基于全面的研究，为显微组分热解提供了化学键解离的见解。温度范围与各种化学键解离之间的关系已经建立。定量描述了显微组分的热解动力学特征。通过分子动力学计算直观地描绘了显微组分的分子结构演化特征和不同化学键的解离。指导加强煤炭利用有序转化调控和化学能梯级释放。