Molecular dynamics (MD) simulation of the structure and properties for metallurgical slag systems
Metallurgical slag is an important reaction medium in high temperature process. Its structure and physical-chemical properties play a vital role in industrial application and the fundamentals of metallurgy. This project aims to provide qualitative and quantitative insights in the microstructure and transport properties of the complex metallurgical slags with multiple components for the optimization of metallurgical processes. The microstructure (such as distribution of non-bridged oxygen, SiO4- and AlO4- tetrahedrons, etc.) of the slag melts will be simulated by MD method. This will be compared with experimental results, for instance by using In-situ High-Temperature Raman Spectroscopy and Nuclear Magnetic Resonance Spectroscopy (NMR) detection. Based on the result of the MD simulation for the slag microstructure, molecular dynamics simulations will be performed modeling the transport properties (specifically, diffusivity, viscosity, and electrical conductivity) of the systems as a function of temperature and the composition of the slags.