About the project
Help shape the future of energy storage by developing predictive models of battery interfaces. This PhD combines large-scale quantum simulations with AI-driven force fields to reveal how the solid electrolyte interphase forms, reacts and degrades under operating conditions, supporting next-generation batteries through collaboration with the Faraday Institution’s Multiscale Modelling project.
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.
