Molecular Dynamics Modelling of NMC Cathode Materials

Electrochemical energy storage plays a key role in society transitioning into the wider use of renewable energy sources. With electric vehicles becoming a more preferred mode of transportation on the grounds of efficiency, cost, and environmental footprint, improvement of battery materials becomes vital to this transition. As part of a larger consortium (Faraday Institution) my research focuses on the molecular dynamics modelling of Li(NiMnCo)O2, a cathode material, to gain greater insight into the material properties. Currently my work focuses on the Li diffusion in the system and the conditions which affect it, with a further aim to build an extensive database of the material properties under different conditions.