Simulating Dynamic Battery Interfaces: In Search of Next Generation Lithium Batteries


Improving battery technologies is essential to power the next generation of electric vehicles, and for future energy storage systems that will facilitate the transition to net-zero. Lithium metal (LiM) batteries offer promise to fulfil this demand thanks to their high energy density. [1] Commercial application of LiMs, however, has yet to be realised, in part due to the instability of the Li anode. Indeed, a major challenge to prolonging LiM battery life involves optimising electrolyte components to avoid the uncontrolled formation of Li deposits at the electrode that can short-circuit the cell. This necessitates a molecular-level understanding of Li transport and exchange at the electrode-electrolyte interface.

The goal of this project will be to construct molecular dynamics models of electrode-electrolyte interfaces to resolve the microscopic mechanisms and kinetics associated with the transport of charge carriers across the interface. Leveraging state-of-the-art simulation methods and advances in force field design, we will explore the structure and properties of charged interfaces under various electrochemical conditions. Computational models will be complemented by electrochemical experiments conducted at the Stephenson Institute for Renewable Energy (SIRE) to screen the suitability of different electrolyte components for developing stable and efficient battery systems. The project will equip candidates with practical and technical skills to innovate solutions in this field, enabling them to contribute meaningfully to cutting-edge research and emerging high-power battery technologies, in collaboration with industrial partners.

Applicant Eligibility

Candidates will have, or be due to obtain, a Master’s Degree or equivalent from a reputable University. Exceptional candidates with a First Class Bachelor’s Degree in an appropriate field will also be considered.  This cross-disciplinary project is suitable for candidates with backgrounds in Materials Science and Engineering, Chemistry, Physics, or related disciplines. The ideal candidate should have an interest in computational methods such as molecular dynamics, data science, machine learning, etc., and applying these techniques to address complex problems in advanced technologies. The selected student will have access to a cohort-training programme focused on applying digital methods (data and physics-based models, robotics, and automation) to materials chemistry and will be based at the Materials Innovation Factory (MIF), the largest industry-academia colocation in UK physical science. PhD training content has been developed with 35 industrial partners and is designed to generate flexible, employable, enterprising researchers who can communicate across domains.

Application Process

Candidates wishing to apply should complete the University of Liverpool application form applying for a PhD in Materials Engineering and uploading: Degree Certificates & Transcripts, an up-to-date CV, a covering letter/personal statement and two academic references. Applicants are advised to apply as soon as possible before the deadline.

We want all of our staff and students to feel that Liverpool is an inclusive and welcoming environment that actively celebrates and encourages diversity. We are committed to working with students to make all reasonable project adaptations including supporting those with caring responsibilities, disabilities or other personal circumstances. For example, if you have a disability you may be entitled to a Disabled Students Allowance on top of your studentship to help cover the costs of any additional support that a person studying for a doctorate might need as a result.


Open to students worldwide

Funding information

Funded studentship

The EPSRC funded Studentship will cover full tuition fees of £4,786 per year and pay a maintenance grant for 4 years, starting at the UKRI minimum of £19,237 pa. for 2024-2025. The Studentship also comes with access to additional funding in the form of a research training support grant which is available to fund conference attendance, fieldwork, internships etc.

EPSRC Studentships are available to any prospective student wishing to apply including international students. Up to 30% of our cohort can comprise of international students and they will not be charged the fee difference between UK and international rate.



  1. Bruce, P., Freunberger, S., Hardwick, L. et al. Nature Mater. 11, 19–29 (2012)