Slag fluidity directly affects the stable operation of gasification equipment, while charge compensation of alkaline oxides can unexpectedly increase slag viscosity by changing the network structure, leading to equipment maintenance or production interruption due to slagging problems. In this study, the effect of K2O and Na2O charge compensation on the structure of SiO2-Al2O3-CaO-Na2O-K2O slag at 1773 K was investigated by MD simulations and thermodynamic calculations, and potential reaction pathways were inferred from the evolution of mineral and oxygen structures. It was found that an increase in K/Na ratio could lead to an increase in slag complexity, polymerization degree, and viscosity. This was because of the formation of a large number of Si-O-Al(K) structures belonging to BO and O(Si-Si-Al) and O(Si-Al-Al) structures belonging to TO, which were interconnected to form complex ring structures, under the effect of K+ charge compensation, which directly led to a higher slag viscosity on a macroscopic level.

中文翻译：

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分子动力学和热力学对电荷补偿诱导的炉渣结构演变及其对流动性的影响的见解


炉渣流动性直接影响气化设备的稳定运行，而碱性氧化物的电荷补偿可以通过改变网络结构意外增加炉渣粘度，导致设备维护或因结渣问题而中断生产。在本研究中，通过 MD 模拟和热力学计算研究了 K ₂ O 和 Na ₂ O 电荷补偿对 1773 K 时 SiO ₂ -Al ₂ O ₃ -CaO-Na ₂ O-K ₂ O 渣结构的影响，并从矿物和氧结构的演变中推断出潜在的反应途径。研究发现，K/Na 比的增加会导致炉渣复杂性、聚合度和粘度的增加。这是因为在K ⁺ 电荷补偿的作用下，形成了大量属于BO的Si-O-Al（K）结构和属于TO的O（Si-Si-Al-Al）和O（Si-Al-Al）结构，它们相互连接形成复杂的环状结构，直接导致了宏观层面上较高的炉渣粘度。