Modelling and synthesis at the molecular scale

Supervisors: Prof. Pablo Ordejon (ICN2) and Prof. Ivan Cole (RMIT)

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.

Share on facebook
Share on twitter
Share on linkedin
Share on email

Reference

ICN2-DC2

Research Areas

Corrosion, Density Functional Theory, Molecular Modelling, Multiscale Modelling

Research Host

Catalan Institute of Nanoscience and Nanotechnology (ICN2)

PhD awarding institution/s

Autonomous University of Barcelona (UAB) & RMIT University

RMIT University

Other Vacancies

Supervisors

Prof. Tor Helge Aas (UiA) and Prof. Anne-Laure Mention (RMIT)

PhD awarding institution/s

University of Agder (UiA) & RMIT University

Supervisors

Prof. Tor Helge Aas (UiA) and Prof. Anne-Laure Mention (RMIT)

PhD awarding institution/s

University of Agder (UiA) & RMIT University

Supervisors

Prof. Mikko Pynnönen (LUT) and Prof. Anne-Laure Mention (RMIT) Juha Kauppinen (Mikkeli Development, Miksei Ltd)

PhD awarding institution/s

Lappeenranta – Lahti University of Technology (LUT) & RMIT University

RMIT and many of the REDI partners are HSR4R certified
europe-1.svg

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101034328.

Results reflect the author’s view only. The European Commission is not responsible for any use that may be made of the information it contains