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Theoretical Modelling of Oxygen Reduction and Coating Degradation

   Department of Chemistry

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  Prof Nicholas Harrison, Dr Giuseppe Mallia  No more applications being accepted  Funded PhD Project (UK Students Only)

London United Kingdom Computational Chemistry

About the Project

The PhD studies will feature the use of state-of-the-art experimental and theoretical approaches to elucidate mechanistic pathways in the degradation of coated steel. There are various aspects of the degradation scheme where detailed assessment of the electrochemical, transport and spectro-physical properties of the systems will provide new insights into substrate-coating behaviour. Details of individual projects available within the programme are shown below. Please contact Professor Nicholas Harrison ([Email Address Removed]) to discuss them in more detail. Applications are open until the 14th May 2021, however, candidates are encouraged to apply as soon as possible as the positions will be filled as soon as suitable candidates have been found.

Theoretical Modelling of Oxygen Reduction and Coating Degradation

The interaction of byproducts of the oxygen reduction reaction (ORR) with the polymer coating will be studied using a combination of dynamical simulations based on reaction force fields and DFT calculations. The thermodynamics stability of reaction intermediates will be computed and correlated to detailed measurements of the undercoating concentration gradients. An atomistic model of the polymer-solution interface will be generated and used to examine the reaction sites, pathways and key barriers that control the degradation of the polymer. This will be used to generate an initial continuum model description of the undercoating reaction front based on computed diffusion and migration pathways of ORR products through the porous polymer film or hydrogel.

Techniques: Reactive force field simulations of polymer structure and the polymer-solution interface, embedded DFT calculations of reaction pathways, kinetic and diffusion models of degradation and a mesoscale description of initial degradation.

These PhD studentships will be part of the Collaborative Corrosion Cluster established in 2020. The cluster brings together two world-leading Universities and BASF’s expertise in coatings, paints and surface treatments to create an international centre of excellence for advanced corrosion research. The partnership between the University of Swansea (Prof. Geraint Williams), Imperial College London (Prof. Mary Ryan and Prof. Nicholas Harrison) and BASF Coatings (Prof. Patrick Keil) combines game changing capabilities in the advanced characterisation and modelling of materials ageing.

The Coatings division of BASF is a global expert in the development, production and marketing of innovative and sustainable automotive OEM and refinish coatings, decorative paints as well as applied surface treatments for metal, plastic and glass substrates in a wide range of industries. The portfolio is completed by the “Innovation Beyond Paint” program which aims at developing new markets and businesses. We create advanced performance solutions and drive performance, design and new applications to meet our partners’ needs all over the world. BASF shares skills, knowledge and resources of interdisciplinary and global teams for the benefit of customers by operating a collaborative network of sites in Europe, North America, South America and Asia Pacific. In 2019, the Coatings division achieved global sales of about €3.75 billion.

The Surface Treatment global business unit of BASF’s Coatings division, operating under the Chemetall brand, is a leading supplier of applied surface treatments. Chemetall develops and manufactures tailor-made technology and system solutions for applied surface technology. The products protect metals from corrosion, facilitate forming and treatment, prepare parts optimally for the painting process and ensure excellent coating adhesion.

The products are used in a variety of industries and end markets such as automotive, aerospace, aluminium finishing and metal forming.

For more information about the Coatings and surface treatment divisions of BASF and their products, visit and

Funding Notes

This programme is only open to applicants with Home fees status. The PhD researcher will be based in the MSRH building at Imperial College and will spend 3 months hosted by the industrial collaborator, BASF, providing a unique insight into the application of the PhD topic in real industrial processes.
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