增压富氧燃烧技术由于其在经济上的优越性，越来越受到各个研究领域的广泛重视。对增压富氧燃烧机理的深入理解是实现燃煤电站CO2近零排放的重要基础。本项目采用实验与反应分子动力学相结合的方法对典型褐煤、烟煤和无烟煤煤焦在不同压力下的富氧燃烧特性进行深入的研究。基于先进的实验表征技术构建煤分子结构模型并对其进行ReaxFF热解模拟，获取不同热解工艺条件下的煤焦分子结构模型；考虑燃烧条件的影响，对构建的煤焦模型在不同压力下进行富氧燃烧反应分子动力学研究，阐明压力对煤焦氧化反应和煤焦-CO2气化反应的影响规律，定量确定不同压力下煤焦-CO2气化反应对煤焦转化的净贡献；通过追踪体系中含氮中间体以及自由基随反应时间的变化，揭示压力对NOx释放的影响机制。通过高压热重实验研究建立压力对煤焦富氧燃烧影响的微观认识与宏观效果的关联。本项目的研究旨在为增压富氧燃烧技术的工业化应用提供理论支撑和基础数据。

Due to the economic advantages, pressurized oxy-fuel combustion technology has received more and more attention in various research fields. A better understanding of pressurized oxy-fuel combustion mechanisms will be helpful for realizing the near zero emission of CO2 in coal-fired power stations. In this project, the combination of experiments and reactive molecular dynamics (ReaxFF-MD) will be used to study the oxy-fuel combustion characteristics of typical lignite, bituminous and anthracite coal char under different pressures. First, the molecular structure model of coal will be constructed by advanced measurement techniques. The pyrolysis simulation of coal model will be carried out at different conditions to obtain the molecular structure of coal char. Then, ReaxFF-MD simulations of coal char oxy-fuel combustion will be performed under different pressure conditions to clarify the effect of pressure on char oxidation reaction and char-CO2 gasification reaction, and to quantitatively determine the net contribution of char-CO2 gasification reaction to char conversion at different pressures. By detecting the evolution of intermediates and radicals, the effect of pressure on NOx release mechanism during char oxy-fuel combustion will be revealed. Finally, experimental researches will be performed to associate the micro and macro effects of pressure on char oxy-fuel combustion. This work is expected to provide some necessary theoretical support and basic data for the industrial application of pressurized oxy-fuel combustion technology.