Mesfin Haile Mamme

The Sustainable Materials Engineering (SUME) research group at Vrije Universiteit Brussel (VUB) is offering an urgent PhD position focused on battery interface design using AI-driven modelling and multiscale simulations. The project sits at the intersection of advanced battery materials, computational chemistry, and machine learning. It aims to understand and engineer solid-solid and solid-liquid interfaces through an integrated modelling framework spanning atomistic methods such as DFT, AIMD, and MD, together with continuum-scale FEM analysis. The successful candidate will join a multidisciplinary team and contribute to both fundamental insight and practical predictive tools for battery-relevant interfacial phenomena. Key research tasks include performing DFT and AIMD simulations to investigate interfacial electronic and ionic behaviour, conducting atomistic MD simulations of battery interfaces, developing or applying finite element models for mesoscale analysis, and integrating AI/ML methods to accelerate multiscale prediction workflows. The post is well suited to candidates with a strong computational background and an interest in energy materials and interface science. Eligibility is limited to candidates who already have permission to work in Europe, such as EU residence or a valid work permit. Applicants should hold a Master degree or equivalent in Computer Science or Engineering and have strong experience in DFT, MD simulations, and programming (preferably Python). Finite element interface modelling experience is considered an advantage. Excellent English communication skills are required. The position is based at VUB in Brussels, Belgium, within the Department of Materials and Chemistry (MACH) and the SUME research group. It is a full-time temporary PhD position starting 1 January 2027. The application deadline is 22 November 2026 at 23:00 Brussels time.