Option 1 Bridging time and length scales for the simulation of corrosion
Project: Corrosion is a complex phenomenon, involving very different length and time scales, from atomistic to macroscopic. Computer simulations typically describe only a part of these scales. Multiscale approaches bring information back and forth between different scales, enabling a complete view of the overall process. The project will develop multiscale tools specifically designed to study corrosion in steel and aluminium alloys, of great importance for the transportation industry.
Option 2 First Principles modelling of electrochemical processes
Project: The project aims at developing methods to study electrochemistry at the atomic level, using first principles approaches like Density Functional Theory. The work will focus on being able to describe the interface between electrified surfaces and the liquid electrolyte, as a function of the applied voltage. The aim is to understand the chemical reactions taking place at the interface, with atomistic detail, and the electron transfer processes driving these reactions.
Option 3 Computational design of environmentally clean and non-toxic corrosion inhibitors
Project: To protect metals from corrosion, avoiding cathodic and anodic reactions, chemicals are used as corrosion inhibitors that passivate the surface and delay the electrochemical processes. This project aims to design new environmentally-friendly inhibitors that replace the toxic industrial materials used today. This will be done using computer simulation tools and numerical methods, to gain insight into how molecular structure and functionality determine the response of inhibited coatings.