Influence of SiO2 reduction on the local structural order and fluidity of molten coke ash in the high temperature zone of a blast furnace. A molecular dynamics simulation investigation

An in-depth understanding about the transformation of molten coke ash is significant to uncover the mechanism of coke reaction at high temperature inside a blast furnace. The evolution of local structural order and fluidity of molten coke ash (SiO2-Al2O3-CaO) with the reduction of SiO2 at a fixed Al2O3/CaO ratio was investigated by means of molecular dynamics (MD) simulation. While [SiO4] tetrahedral was the main structural units forming Si-O network, due to the high levels of Al2O3 in coke minerals [AlO4] and a small amount of [AlO5] were the two key structural units forming the Al-O network. The effect of chemical composition on the bond length of Si-O, Al-O and Ca-O is very weak, while the coordination number of Al-O can be slightly influenced by the reduction of SiO2 due to the unstable structure of Al-centered polyhedron compared with [SiO4]. The concentration of bridging oxygen decreases, while that of tricluster oxygen increases with the reduction of SiO2 from the system. Al-centered polyhedrons prefer to be connected by O triclusters, while Si-centered polyhedron favor a link by bridging oxygen. With the decrease of SiO2, more [AlO4] will change from edge-sharing to corner-sharing with similar units. The angular distribution of Si-O-Si exhibits an asymmetric shape with the average value around 151°, while two peaks were observed in the Al-O-Al angular distribution because of the edge-sharing (∼90°) and corner-sharing (∼122°) features in Al-centered polyhedrons. With the reduction of SiO2 from the system, the diffusivity of all atoms increase considerably since the amount of strong Si-O bond decreases. Viscosity estimated from MD simulation decrease with the reduction of SiO2. The good agreement between MD simulated data and experimental data indicates that MD simulation can be adopted to estimate the property change of molten coke ash at high temperature.