PhD in Molecular Dynamic Simulation for modelling the corrosion inhibition mechanisms of film forming amine

Application deadline: All year round

Research theme: Computational Chemistry, Material Science

No. of positions: 1

Eligibility: UK students

This 3.5-year project is fully funded by industry and home students are eligible. The successful candidate will receive an annual tax free stipend set at the UKRI rate (£20,780 for 2025/26) and tuition fees will be paid. We expect the stipend to increase each year. Funding is due to start from 1st October.

FFA (Film Forming Amines) have been used for decades as corrosion inhibitors in water/steam circuits. More recently, they have also raised the interest of nuclear utilities mostly for corrosion protection of the secondary circuit components.[1] FFA are molecules with a hydrophobic tail (carbon chain) and a hydrophilic head (usually a NH2 group). Injected in the side as a solution, it is assumed that FFAs are adsorbed onto the metallic surfaces acting as corrosion inhibitor. Even if the global efficacy as corrosion inhibitors of FFA has been empirically observed, there is no consensus on the adsorption mechanisms of these molecules on the metallic surfaces.

In this PhD project we will use state-of-art molecular simulation methods [2,3] to clarify the adsorption and desorption mechanisms of various FFA on different type of metallic surfaces as a function of temperature and concentration. The modelling data and principal component analysis will be used to build property-structural relationships for the FFA molecules and identify design rules for the most promising molecules that will then be tested experimentally.

The student will have the opportunity to work using state-of-art modelling techniques [2,3] on a problem of industrial relevance and there might be opportunities to visit the EDF site in Paris.

Only home (UK) students are eligible for the full funding, but international students with an excellent CV are strongly encouraged to contact the supervisor to discuss their opportunities.

1. Castillo-Robles et al. Molecular modeling applied to corrosion inhibition: a critical review. npj Mater Degrad 8, 72 (2024)
2. Di Pasquale, et al, J. Chem. Theory Comput. , 17, 7, 4477 (2021)
3. J. Diaz et al, Phys. Chem. Chem. Phys.,24, 11992 (2022)

The ideal candidate has a Master degree in Chemistry, Physics, Chemical Engineering or Material Science. Solid knowledge in Physical Chemistry and Surface Science. Pre-knowledge on programming and Molecular Simulations (MD or MC) are desirable.

Only home (UK) students are eligible for the full funding, but international students with an excellent CV are strongly encouraged to contact the supervisor to discuss their opportunities.

To apply please email Dr Paola Carbone, paola.carbone@manchester.ac.uk. Please include details of your current level of study, academic background and any relevant experience and include a paragraph about your motivation to study this PhD project.

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