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PhD in Predictive Models for Battery Interfaces through Quantum and AI-Driven Atomistic Simulations University of Southampton in United Kingdom
Degree Level
PhD
Field of study
Computer Science
Funding
Competition funded PhD project. Funding opportunities are available for UK and international students. Horizon Europe fee waivers may cover the difference between overseas and UK fees for qualifying students. Competition-based Presidential Bursaries may cover the difference between overseas and UK fees for top-ranked applicants. Competition-based studentships typically cover UK-level tuition fees plus a stipend for living costs for top-ranked applicants.
Deadline
Mar 31, 2027
Country
United Kingdom
University
University of Southampton

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About this position
PhD opportunity at the University of Southampton in predictive models for battery interfaces, combining quantum simulations, atomistic modelling, computational chemistry, machine learning, and electrochemistry.
The project focuses on the solid electrolyte interphase (SEI), a critical region in batteries that strongly affects performance and lifetime. You will work on large-scale quantum simulations using ONETEP together with reactive AI-driven force fields to build high-fidelity models of battery interfaces. Research topics may include SEI formation, chemical reactions, degradation, coatings, additives, defects, long-range electrostatics, and applied-potential effects.
This PhD is aligned with the Faraday Institution’s Multiscale Modelling project, offering collaboration opportunities across a multi-institution consortium and exposure to cutting-edge research in energy storage science. The work sits at the intersection of chemical physics, computational physics, inorganic chemistry, organic chemistry, physical chemistry, and machine learning.
Eligibility: a UK 2:1 honours degree or international equivalent in chemistry, physics, or materials science. Experience with DFT calculations or other atomistic simulation methods is desirable. English language qualification is required if applicable.
Funding: competition-funded PhD project. Funding opportunities are available for UK and international students. Horizon Europe fee waivers may cover the difference between overseas and UK fees for qualifying students, and competition-based studentships may include UK-level tuition fees plus a living stipend for top-ranked applicants.
Location: Southampton, United Kingdom.
Application: apply online for the 2027/28 Research programme in the Faculty of Engineering and Physical Sciences, search for PhD Chemistry (7189), and add the supervisor name in section 2. Applications should include a CV, two academic references, transcripts/certificates, and English language evidence if needed.
Deadline: 2027-03-31, with funding awarded on a rolling basis so early application is encouraged.
Funding details
Competition funded PhD project. Funding opportunities are available for UK and international students. Horizon Europe fee waivers may cover the difference between overseas and UK fees for qualifying students. Competition-based Presidential Bursaries may cover the difference between overseas and UK fees for top-ranked applicants. Competition-based studentships typically cover UK-level tuition fees plus a stipend for living costs for top-ranked applicants.
What's required
Applicants must have a UK 2:1 honours degree or international equivalent in chemistry, physics, or materials science. Experience with DFT calculations or other atomistic simulation methods is desirable. English language qualification is required if applicable.
How to apply
Apply online and choose programme type Research for 2027/28 in the Faculty of Engineering and Physical Sciences. Select full time or part time, search for programme PhD Chemistry (7189), and add the supervisor name in section 2. Include your CV, two academic references, degree transcripts and certificates, and English language qualification if applicable.
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