School of Mechanical and Power Engineering,Shanghai Jiao Tong University

煤粉富氧燃烧技术因其在二氧化碳减排方面的巨大潜力,成为全球研究的热点。在当前我国以煤为主的能源结构下,深入理解煤粉在富氧燃烧过程中的反应机制对于推动煤炭清洁化、高效化利用至关重要。近年来,分子层面的模拟手段,特别是反应分子动力学和量子化学计算方法,克服了传统实验手段难以揭示煤热解与燃烧反应机理的不足,从分子层面为研究煤的复杂结构和反应机理提供了新的可能。本文从煤的三维网格结构模型出发,进一步拓展至类煤基质结构模型,基于分子以及量子化学的跨尺度研究,详细梳理了煤粉热解与燃烧过程中的产物释放规律,氮元素迁移特性以及主要反应机理;并重点关注了富氧燃烧特征组分对煤粉热解与燃烧的影响机制与作用规律。最后就揭示复杂煤结构内部反应过程、反应力场开发、分子模型修正等问题,对分子与量子跨尺度模拟进行了总结与展望,力图为新型富氧燃烧技术的开发奠定理论基础。

Oxy-fuel combustion technology for pulverised coal has emerged as a major focus of global research due to its substantialpotential to reduce CO2 emissions. In light of China's reliance on coal as a primary energy source,a comprehensive understanding of thechemical processes involved in pulverized coal combustion under oxy-fuel conditions is essential for advancing the sustainable utilizationof coal. Recent years,molecular-level simulation techniques,particularly reactive molecular dynamics and quantum chemical calculations,has been proposed and developed to overcome the limitations of traditional experimental methods in elucidating coal’s pyrolysis andcombustion mechanisms. These advancements open new avenues for investigating coal’s complex molecular structure and its reactionpathways. Building on this foundation,this study aims to explore the three-dimensional network structure model of coal and extend it tocoal-like matrix structures. The cross-scale studies integrating molecular reactions and quantum chemistry are then further conducted. Acomprehensive examination is presented of the product release patterns,nitrogen migration characteristics,and pivotal reactionmechanisms that occur during the pyrolysis and combustion of pulverized coal. In particular,emphasis is placed on the influence andinteraction mechanisms of oxy-fuel combustion components on these processes. Finally,several critical issues has been summarized anddiscussed in this study,including the revelation of the reaction processes within the intricate coal structure,the development of reactionforce fields,and the refinement of molecular models. This endeavor aims to lay a solid theoretical foundation for the development of noveloxygen-rich combustion technologies.

科技部重点研发计划资助项目(2023YFB4104302)

张海,刘文扬,曹俊杰,等.煤粉富氧燃烧反应机制研究进展及展望[J].洁净煤技术,2025,31(2):105−117.

ZHANG Hai,LIU Wenyang,CAO Junjie,et al. Progress and prospect of oxy-rich combustion mechanism of coal powderbased on cross-scale molecular reaction simulation[J].Clean Coal Technology,2025,31(2):105−117.