Molecular dynamics simulations were carried out to study the behavior of high-calcium coal ash in the high-temperature zone of a blast furnace. The radius distribution function, coordination number, structural unit, transform performance, and fluidity were analyzed. The results showed that CaO did not cause significant variation of the Si-O bond length in the aluminosilicate, except when the CaO content reaches 40%. The simulation results indicated that, as the CaO content increases, the transport properties of the coal ash will become better and the viscosity will accordingly be lower. The reason for this phenomenon is that CaO depolymerized the microscopic network structure of the aluminosilicate, which caused more bridge oxygen to convert to non-bridge oxygen, thereby reducing the degree of polymerization of the system. Meanwhile, through the analysis of potential energy, it was also proved that CaO has the function of improving the system energy and reducing stability. Our studies have fully related the viscosity change and microstructure of high-calcium coal ash in the high-temperature zone of a blast furnace.

中文翻译：

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高炉高温区高钙粉煤灰结构与性能的分子动力学模拟研究

通过分子动力学模拟研究高钙煤灰在高炉高温区的行为。分析了半径分布函数、配位数、结构单元、变换性能和流动性。结果表明，除了当 CaO 含量达到 40% 时，CaO 不会引起铝硅酸盐中 Si-O 键长的显着变化。模拟结果表明，随着CaO含量的增加，粉煤灰的输运性能变好，黏度相应降低。造成这种现象的原因是CaO解聚了硅铝酸盐的微观网络结构，使更多的桥氧转化为非桥氧，从而降低了体系的聚合度。同时，通过势能分析，也证明了CaO具有提高系统能量和降低稳定性的作用。我们的研究对高炉高温区高钙粉煤灰的黏度变化和微观结构进行了充分的研究。