Molecular dynamics simulation of the structure and properties for the CaO-SiO2 and CaO-Al2O3 systems

摘要

The microstructure and transport properties of CaO-SiO2 and CaO-Al2O3 systems were studied by molecular dynamics simulations and the relations between the structure and transport properties were also discussed. The results show that the simulation results of both structure and transport properties of CaO-SiO2 and CaO-Al2O3 systems are well consistent with the experimental values. With the addition of CaO content, the melt structure would be depolymerized resulting in decrease of viscosity and enhancement of electrical conductivity in both systems. The relations between the structure and transport properties were established by fitting the calculated results and those results show that the decrease of melt polymerization degree leads to decrease of viscosity and increase of electrical conductivity in both systems. Relation between the logarithm of viscosity and the logarithm of conductivity of CaO-SiO2 system shows good agreement with the published literature. However, it needs further investigation for CaO-Al2O3 system. (C) 2014 Elsevier B.V. All rights reserved.