Sustainable Metal Reduction with Hydrogen: From Atoms to Particles
ITA is in charge of the development of numerical simulation for the roasting of metal oxides and sulphides at the molecular and particle level using hydrogen as a reducing agent. The primary objective is to simulate the chemical reduction reactions using molecular simulation techniques, and subsequently integrate the kinetic data obtained into a Computational Fluid Dynamics (CFD) framework at the particle scale.
This combined multiscale modelling approach aims to provide a detailed understanding of the influence of operating parameters—such as temperature and hydrogen partial pressure—as well as ore-specific properties, like particle size or composition, on the efficiency and performance of the reduction process.
At this stage, we have initiated molecular dynamics (MD) simulations focusing on the reduction of iron oxide (Fe₂O₃) by hydrogen. These simulations allow us to analyse, at the atomic scale, the progression of the reduction reaction and the interaction dynamics between hydrogen, iron and oxygen.
A compelling view of the reaction pathway and intermediate molecular interactions (hydrogen atoms are represented in white, iron atoms in red and oxygen atoms in blue).
This procedure will be repeated for different ores, and the kinetics of the reduction reaction will be determined for each case using the molecular dynamics approach.
In parallel, we have started the development of the CFD modelling methodology at the particle scale, using OpenFoam, an open-source CFD platform. Initial simulations have been conducted on a single iron oxide particle subjected to a hydrogen flow. These simulations demonstrate the reduction process, showing the transformation of iron oxide into metallic iron and the formation of water, as it can be seen in these videos.
This modelling approach will be expanded to include different ores and varying operating conditions to assess the impact of process parameters and ore characteristics on reduction kinetics and overall process efficiency.
