Advancing predictive models for battery interfaces through quantum and AI-driven atomistic simulations

Help shape the future of energy storage by developing predictive models of one of the most important regions in a battery: the solid electrolyte interphase (SEI). The SEI is critical to battery performance and lifetime, yet its formation, chemical reactions, degradation and behaviour under operating conditions remain challenging to predict.

This PhD will combine large-scale quantum simulations using ONETEP (Order-N Electronic Total Energy Package) with reactive AI-driven force fields to create high-fidelity atomistic models of battery interfaces. You will help develop models that incorporate long-range electrostatics and applied-potential effects, enabling predictive simulations of SEI formation and evolution. The research may also explore chemical reactions, coatings, additives and defects within SEI layers.

The intended outcome is a hierarchy of transferable predictive models that can deepen understanding of interfacial electrochemistry and support the development of next-generation batteries. These approaches could ultimately be adapted to other battery chemistries, including sodium-ion systems, and to other interfaces such as the cathode electrolyte interphase.

The project is aligned with the Faraday Institution’s Multiscale Modelling (MSM) project, providing opportunities to interact with researchers across a multi-institution consortium and participate in its activities. You will gain cutting-edge computational experience at the intersection of computational chemistry, atomistic modelling, quantum simulation, AI-driven force fields, electrochemistry and energy-storage science.

The School of Chemistry and Chemical Engineering is committed to promoting equality, diversity inclusivity as demonstrated by our Athena SWAN award. We welcome all applicants regardless of their gender, ethnicity, disability, sexual orientation or age, and will give full consideration to applicants seeking flexible working patterns and those who have taken a career break. The University has a generous maternity policy, onsite childcare facilities, and offers a range of benefits to help ensure employees’ well-being and work-life balance. The University of Southampton is committed to sustainability and has been awarded the Platinum EcoAward.

Entry requirements

You must have a UK 2:1 honours degree or its international equivalent, in one of the following:

• chemistry
• physics
• materials science

Experience with DFT calculations or other atomistic simulation methods is desirable.

Fees and funding

We offer a range of funding opportunities for both UK and international students. Horizon Europe fee waivers automatically cover the difference between overseas and UK fees for qualifying students.

Competition-based Presidential Bursaries from the University cover the difference between overseas and UK fees for top-ranked applicants.

Competition-based studentships offered by our schools typically cover UK-level tuition fees and a stipend for living costs for top-ranked applicants.

Funding will be awarded on a rolling basis, so apply early for the best opportunity to be considered.

For more information, please visit our postgraduate research funding pages.

How to apply

Apply now

You need to:

• choose programme type (Research), 2027/28, Faculty of Engineering and Physical Sciences
• select Full time or Part time
• search for programme PhD Chemistry (7189)
• add name of the supervisor in section 2 of the application

Applications should include:

• your CV (resumé)
• 2 academic references
• degree transcripts and certificates to date
• English language qualification (if applicable)

Contact us

Faculty of Engineering and Physical Sciences

If you have a general question, doctoralcollege-admissions@soton.ac.uk.

Project leader

For an initial conversation, C.Skylaris@soton.ac.uk.