RA – Computational Systems Chemistry


£30,395 to £37,345 p.a.

The University of Southampton, a leading Russel Group University located on the south coast of the UK, invites applications to fill one postdoctoral Research Associate position in the area of developing methods within linear-scaling electronic structure for the multi-scale modelling of batteries.

This project is part of the large interdisciplinary Multi-Scale Modelling consortium on batteries within The Faraday Institution with strong links to continuum modelling work, and to experimental structural and electrochemical studies. It will be based in the Skylaris research group (Chemistry) to work on linear-scaling first principles quantum mechanical methods within the ONETEP code. The project will involve the development of theory and code for models describing the electrolyte-containing solvent and its interaction with electrode interfaces at increasing levels of sophistication. Subsequent developments may include advanced methods for treating electron-ion transport through different electrode materials. These models will be used to perform simulations to provide data for coupling quantum mechanics to coarser levels of description, from atomistic to continuum, for new multiscale capabilities that will underpin simulations from atoms to entire battery stacks. This position will involve collaboration with other consortium members in Southampton and other institutions to test and deploy the new methods so they can be used in exemplar large-scale simulations of battery electrode materials and interfaces to study processes such as transport and intercalation of ions, degradation mechanisms and solvent effects.

Further details and apply here.