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

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. 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 inhibitors. 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 to clarify the adsorption and desorption mechanisms of various FFA on different types 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 on a problem of industrial relevance and there might be opportunities to visit the EDF site in Paris.

Eligibility

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.

Funding

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.

Before you apply

We strongly recommend that you contact the supervisor for this project before you apply. 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.

How to apply

Apply online through our website: https://uom.link/pgr-apply-2425. When applying, you’ll need to specify the full name of this project, the name of your supervisor, if you already have funding or if you wish to be considered for available funding through the university, details of your previous study, and names and contact details of two referees. Your application will not be processed without all of the required documents submitted at the time of application, and we cannot accept responsibility for late or missed deadlines. Incomplete applications will not be considered.

After you have applied you will be asked to upload the following supporting documents:

• Final Transcript and certificates of all awarded university level qualifications
• Interim Transcript of any university level qualifications in progress
• CV
• Supporting statement: A one or two page statement outlining your motivation to pursue postgraduate research and why you want to undertake postgraduate research at Manchester, any relevant research or work experience, the key findings of your previous research experience, and techniques and skills you’ve developed. (This is mandatory for all applicants and the application will be put on hold without it).
• Contact details for two referees (please make sure that the contact email you provide is an official university/work email address as we may need to verify the reference)
• English Language certificate (if applicable)

If you have any questions about making an application, please contact our admissions team by emailing FSE.doctoralacademy.admissions@manchester.ac.uk.

Equality, diversity and inclusion is fundamental to the success of The University of Manchester. We encourage applicants from all sections of the community, regardless of age, disability, ethnicity, gender, gender expression, sexual orientation and transgender status.