Abstract Molecular dynamics simulation was applied to investigate the microstructure of slag in SiO2-Al2O3-CaO-Na2O system. A new structure model for slag was established through ring-statistics by MD simulation. The network structure was simplified into crosslinked rings divided into three types based on the ring size. The change of amorphous structure was well described by ring distribution. The destruction of slag structure by Ca2+ is more significant than Na+, and high CaO/Na2O resulted in low content of medium and large rings and low viscosity. The ring distribution coefficient (Rdc) was defined to establish the relationship between structure and viscosity: ŋ=26.7Rdc-10.2. When CaO/Na2O ratio increases, the ring distribution transforms from medium or high-order to low-order, leading to the decreasing of Rdc and slag viscosity. Moreover, CaO/Na2O ratio also changes the diffusivity of slag and thus the melting behavior. Finally, a linear relationship between the empirical liquidus temperature (Tliq) and atomic diffusivity from the MD simulations was obtained.

中文翻译：

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使用环统计和分子动力学模拟的煤灰渣的结构和流动特性：CaO/Na2O 在 SiO2–Al2O3–CaO–Na2O 中的作用

摘要 采用分子动力学模拟方法研究了SiO2-Al2O3-CaO-Na2O体系中炉渣的微观结构。通过MD模拟的环统计建立了一种新的炉渣结构模型。网络结构被简化为交联环，根据环的大小分为三种类型。环分布很好地描述了非晶结构的变化。Ca2+对渣结构的破坏比Na+更显着，高CaO/Na2O导致中大环含量低，粘度低。定义环分布系数 (Rdc) 以建立结构和粘度之间的关系：ŋ=26.7Rdc-10.2。当CaO/Na2O比值增加时，环状分布由中高阶向低阶转变，导致Rdc和渣粘度降低。而且，CaO/Na2O 比率也会改变炉渣的扩散率，从而改变熔炼行为。最后，从 MD 模拟中获得了经验液相线温度 (Tliq) 和原子扩散率之间的线性关系。