The effect of CaO and MgO on the structure and properties of coal ash in the blast furnace: a molecular dynamics simulation and thermodynamic calculation

The influence of ash composition on the structure and properties of coal ash in the blast furnace was studied using molecular dynamics simulation and thermodynamic calculation. The change in the relative content of CaO and MgO does not cause a large variation of bond length between different ion-oxygen bonds. In the process of increasing the CaO content, more tricluster oxygen are converted into bridge oxygen and non-Bridge oxygen, which reduces the degree of structural complexity of the system. In addition, Ca ions could provide more charge compensation than Mg ions. The ternary phase diagram proved that during the change of relative content of CaO and MgO, there is only a mineral transformation process in which the spinel changes to CaAlSiO Finally, it is found that in the blast furnace tuyere, the ability of CaO to improve the viscosity of coal ash is obviously better than that of MgO