CHEMKIN software was used to optimize the reaction mechanism of sodium in flue gas to study the influence of targeted design for purely burning Zhundong (ZD) coal on boiler characteristics. Then, the optimized 32-step elemental reaction was combined with CFD software. An eddy-dissipation concept model considering detailed chemical reactions was used to simulate the transformation behavior of sodium-containing substances. The combustion characteristics of the 660 MW face-fired boiler under various loads were also simulated. The field distribution in the furnace and the migration path of sodium along the track of pulverized coal particles were obtained. The results show that the interference between each burner in the furnace is small at the BMCR load, and the phenomenon of “wind wrapping fire” is distinctly clear. The temperature at furnace outlet is approximately 970.98 °C. At a low load, the combustion in the furnace is stable, and the temperature at the furnace outlet reaches the design value. The sodium present in ZD coal is involved in the reaction after it is released in the form of Na and NaCl. Sodium is present in different forms in the main burner zone, mainly NaCl (67%), NaOH (12%), Na (9%), and Na₂SO₄ (7%). The forms of sodium at the furnace outlet are NaCl (50%), Na₂SO₄ (37%), Na₂Cl₂ (9%) and NaHSO₄ (4%). A small amount of Na₂SO₄ is formed by NaHSO₄ reaction in the main burner zone. It then reacts to form NaSO₄, wherein NaHSO₄ is formed by path 2. Na₂SO₄ is mainly generated in the burnout zone through path 1, and paths 2, 3, and 4 are hardly observed. The findings of this research can provide reference for the design of a purely fired ZD coal boiler and further studies on slagging observed on the heating surface.

利用CHEMKIN软件优化烟气中钠的反应机理，研究准东纯燃（ZD）煤目标设计对锅炉性能的影响。然后，将优化的32步元素反应与CFD软件结合。考虑详细化学反应的涡流消散概念模型用于模拟含钠物质的转化行为。还模拟了660 MW面燃锅炉在不同负荷下的燃烧特性。得到了炉内的场分布和钠沿煤粉颗粒轨迹的迁移路径。结果表明，在BMCR负荷下，炉内每个燃烧器之间的干扰很小，“风卷起火”现象明显。炉子出口的温度约为970.98°C。在低负荷下，炉子中的燃烧稳定，炉子出口的温度达到设计值。ZD煤中存在的钠以Na和NaCl的形式释放后就参与了反应。钠以主要燃烧器区域的不同形式存在，主要是NaCl（67％），NaOH（12％），Na（9％）和Na₂ SO ₄（7％）。炉出口处的钠形式为NaCl（50％），Na ₂ SO ₄（37％），Na ₂ Cl ₂（9％）和NaHSO ₄（4％）。通过NaHSO ₄反应在主燃烧器区域中形成少量的Na ₂ SO ₄。然后反应形成NaSO ₄，其中NaHSO ₄通过路径2形成。Na ₂ SO ₄主要通过路径1在燃尽区产生，几乎没有观察到路径2、3和4。研究结果可为纯燃ZD燃煤锅炉的设计和进一步研究受热面结渣提供参考。