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.

张海(1987—),男,江苏张家港人,博士生导师,副教授。E-mail:zhanghai@sjtu.edu.cn

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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.