About the project
This project aims to develop cutting-edge atomistic models of battery interfaces using quantum simulations and AI-driven force fields. It explores SEI formation, chemistry, and degradation, contributing to predictive tools for next-generation batteries. Aligned with the Faraday Institution’s MSM project, it offers collaboration, impact, and transferable modelling across battery chemistries.
This exciting project focuses on developing high-fidelity atomistic models of the Solid Electrolyte Interphase (SEI), a critical component in battery performance and longevity. You'll work at the cutting edge of large-scale quantum mechanical simulations using the ONETEP code, alongside reactive AI-driven force fields. You'll contribute to training these models to uniquely incorporate long-range electrostatics and applied potential effects, enabling predictive simulations of SEI formation and evolution under real-world operating conditions. The research could also explore chemical reactions, coatings, additives, and defects within SEI layers, with direct input from collaborators as this PhD position will be aligned with the MultiScale Modelling (MSM) Project of the Faraday Institution.
You'll be expected to interact with the other MSM researchers and participate in the activities of the MSM multi-institution consortium. This project offers the opportunity to build a hierarchy of transferable models, that could be eventually adaptable to other battery chemistries such as sodium-ion systems and other battery regions such as the Cathode Electrolyte Interphase (CEI). The work will have broad impact across materials science, electrochemistry, and energy technologies.
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.
