With specific focus on local structural order, bonding networks, transport properties, and viscosity of the molten ash oxides, we report molecular dynamics simulations on the influence of alkalis (Na₂O and K₂O) on coke behavior within a blast furnace. Atomistic simulations were carried out on the Al₂O₃–SiO₂–CaO–K₂O–Na₂O system at 2223 K for a range and relative proportions of Na₂O and K₂O. Alkalis were seen to have a strong effect on the oxygen bonding networks; the relative proportions of bridging and nonbridging oxygen showed a sharp increase, while significant reductions were observed for tricluster oxygens. Total diffusion coefficients and viscosity showed a highly nonlinear dependence on the relative proportions of two alkalis with large changes observed in the simultaneous presence of alkalis as compared to their individual presence. Our studies have shown that the combined influence of alkalis on the viscosity of molten ash, and associated coke degradation within a blast furnace, is likely to be much smaller than previously perceived and could even be negligible for some alkali concentrations.

中文翻译：

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高炉高温区焦炭行为的分子动力学研究：碱的影响

我们特别关注熔融烟灰氧化物的局部结构顺序，键合网络，传输特性和粘度，我们报告了分子动力学模拟，说明了碱（Na ₂ O和K ₂ O）对高炉内焦炭行为的影响。在2223 K下对Na ₂ O和K ₂的范围和相对比例在Al ₂ O ₃ -SiO ₂ -CaO-K ₂ O-Na ₂ O系统上进行了原子模拟。O.碱被认为对氧键网络有很强的影响。桥接氧和非桥接氧的相对比例显示出急剧增加，而三氯三苯醚氧则显着降低。总扩散系数和粘度显示出高度依赖于两种碱的相对比例的非线性关系，与同时存在的碱相比，与它们的单独存在相比，观察到较大的变化。我们的研究表明，碱对熔融灰分粘度的综合影响以及高炉内相关的焦炭降解可能比以前认为的要小得多，对于某些碱浓度甚至可以忽略不计。