Molecular dynamics simulation of SiO2 and SiO2-CaO mixtures

The thermophysical properties of molten slags were calculated using a molecular dynamics simulation based on the rigid-ion model. For SiO2 and SiO2-CaO mixtures, the local structure in the liquid state was determined and a rather good agreement was observed with available experimental data. Values of the density of single and binary systems were calculated within 10% of error compared to experimental data.