Project Lead: PSI Quantum
Sector: Infrastructure Maintenance
Project Summary
The Qorrosion project addresses the challenge of predicting and mitigating corrosion, a global industrial problem costing trillions of dollars annually. Current molecular simulations rely on density functional theory (DFT), which can struggle to accurately model key corrosion processes such as bond breaking, charge transfer, and reactions involving strongly correlated electrons.
The project will study hydrogen sulphide (H₂S) adsorption and dissociation on an iron Fe(110) surface as a benchmark corrosion reaction. Using classical DFT, multireference quantum-chemistry methods, and workflows developed by the team will identify which configurations may ultimately require a fault-tolerant quantum computing(FTQC) treatment. No current quantum hardware will be used; instead, the work prepares future simulations planned for FTQC architecture.
Expected outcomes include a corrosion benchmark model, a decision framework for when FTQC is justified, active-space selection methods for quantum chemistry calculations, and a roadmap for integrating future fault-tolerant quantum computers into corrosion modelling and machine-learned interatomic potential development.
