Molecular Dynamics of the role of kinetic factors in the separation of hydrogen isotopes in microporous materials

This project is one of a number that are in competition for funding from the University of Bath URSA competition, for entry in September 2025.

PLEASE BE AWARE: Applications for this project may close earlier than the advertised deadline if a suitable candidate is found. We therefore recommend that you contact the lead supervisor prior to applying and submit your formal application as early as possible.

Overview of the Research:

The nuclear fusion and hydrogen-based economy industries face a number of considerable challenges. These include finding materials for hydrogen isotope separation. This project is a collaboration with the UKAEA Culham Science Centre, the flagship fusion research facility, where a particular challenge is to separate the different isotopes of hydrogen.

In this project, you will apply molecular dynamics and machine learning approaches capable of predicting transport of the different hydrogen isotopes in zeolite structures which may be used for their separation. By modelling the kinetics of isotopic mixtures you will be able to predict the zeolite framework structure and composition that is best able to separate the hydrogen isotopes.

You will have the opportunity to spend time at the Tritium Innovation Unit, at Culham and work with the team there. At the University of Bath you will work within the Computational Chemistry group and the Institute for Sustainability which has a lively community of PhD students. The supervision team has very strong experience in adsorption, diffusion and modelling of materials.

Project keywords: Computational, molecular dynamics, machine learning, hydrogen, fusion

Candidate Requirements:

Applicants should hold, or expect to receive, a First Class or high Upper Second Class UK Honours degree (or the equivalent) in a relevant subject. A master’s level qualification would also be advantageous.

Non-UK applicants must meet the programme’s English language requirement by the application deadline.

External sponsor details :

This project will be co-funded by UKAEA Culham, subject to contract. While the studentship will use computational chemistry to model and predict adsorption of hydrogen, UKAEA will undertake complementary experimental verification, the student will have opportunities to participate in the experimental components also, thus broadening their skillset throughout the PhD. This project links strongly with projects in Chemistry and Chemical Engineering and hence there would be sufficient opportunities to proceed and develop.

This project is purely computational, and Bath Uni has the expertise, the software and the computational resources to complete all aspects of the project, namely modelling hydrogen transport and separation of its isotopes using microporous materials. The project will predict the kinetics of hydrogen transport in microporous materials and identify which material structure and composition is best suited for separating its isotopes. 

Enquiries and Applications:

Informal enquiries are encouraged and should be directed to Dr Steve Parker: s.c.parker@bath.ac.uk.

Formal applications should be submitted via the University of Bath’s online application form for a PhD in Chemistry prior to the closing date of this advert.

IMPORTANT:

When completing the application form:

1.      In the Funding your studies section, select ‘University of Bath URSA’ as the studentship for which you are applying.

2.      In the Your PhD project section, quote the project title of this project and the name of the lead supervisor in the appropriate boxes. 

Failure to complete these two steps will cause delays in processing your application and may cause you to miss the deadline.

More information about applying for a PhD at Bath may be found on our website.

Equality, Diversity and Inclusion:

We value a diverse research environment and aim to be an inclusive university, where difference is celebrated and respected. We welcome and encourage applications from under-represented groups.

If you have circumstances that you feel we should be aware of that have affected your educational attainment, then please feel free to tell us about it in your application form. The best way to do this is a short paragraph at the end of your personal statement