Simulations for the new generation of batteries: optimising sodium-ion battery performance via atomistic, AI, and continuum modelling

About the project

About the Project Supervisory Team: Professor Chris-Kriton Skylaris and Dr Sergio Vernuccio This project examines how sodium‑ion batteries can overcome limitations in capacity and cycling lifetime to rival lithium‑ion batteries. It will parameterize the Faraday Institution multiscale modelling project’s atomistic-to-continuum simulations specifically for sodium-ion systems, discovering materials for next-generation sodium-ion batteries. This project, funded by the prestigious Faraday Institution (FI), will be associated with the FI battery multiscale modelling (MSM) project and will develop and apply advanced atomistic simulations to investigate sodium-ion battery materials, focusing on hard carbon (HC) anodes. Using ONETEP , a leading large-scale density functional theory (DFT) code, and AI methods such as machine-learned interatomic potentials (MLIPs), we will model key processes such as sodium desolvation, pore filling, and cluster formation that are central to the operation of HC anodes. This will also involve understanding the kinetics of these processes, and the formation of the solid-electrolyte interphase (SEI) for hard carbon. The goal is to design better performing materials (not only carbon based) where the speed, reversibility, and reproducibility of sodium incorporation are optimised. The mechanism is currently not well understood, due to difficulties in the analysis and the stability of sodium metal in the electrolyte. Atomistic simulations will provide data that can be directly incorporated into macroscopic models, in collaboration with their developers. This project will also link up with the extensive experimental work on sodium-ion batteries within the FI to enable model validation and refinement. The project will be co-supervised by an industry partner who will provide industrial perspective and links to their own simulation workflows. Feedback from experiments in MSM, NEXGENNA, and our industrial sponsors will ensure rapid impact. You'll have access to the Faraday Institution PhD Training Programme, and you'll benefit from a wide range of development opportunities, including networking events, industry visits, mentorship, and internships, as well as high-quality training experiences designed to further develop your knowledge, skills, and career aspirations. 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 density functional theory (DFT) calculations or other atomistic simulation methods is desirable. You must be a UK national or hold settled status. Fees and funding For home students (UK nationals and settled status) , tuition fees will be paid and you'll receive a tax-free living stipend at the UKRI rate for up to 4 years (this includes additional funding where applicable for London weighting). You will also receive £2,000 per year to support training and consumables, alongside access to a bespoke Faraday Institution PhD Training Programme valued at approximately £5,000 per year. This project is fully funded by the Faraday Insitution . How to apply Apply now You need to: choose programme type (Research), 2026/27, 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 You must also submit a short Faraday Institution expression of interest form . 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, feps-pgr-apply@soton.ac.uk . Project leader For an initial conversation, C.Skylaris@soton.ac.uk . 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.

Research areas