CDT-NGCM-418: Developing Materials Interfaces for Batteries using Large-scale Quantum Chemistry Simulations.

The Skylaris research group is inviting applications for PhD students to work on large-scale quantum chemistry simulations of reactive battery interfaces. This project will provide the opportunity to interact closely with the Faraday Institution (FI), the £78m UK Government’s Flagship Initiative for the development of next-generation battery-powered electric cars. It will also involve collaboration with other projects in Battery Science at the University of Southampton, a founding member of the Faraday Institution.

Modern high-performance batteries (predominately Li-Ion based) are based on complex chemistry whose understanding is crucial as it determines the performance and the lifetime. A key challenge towards this goal is the development of a detailed model of the Solid-Electrolyte-Interphase (SEI), which has so far eluded atomistic simulations due to its complexity and scale. The SEI is key for the high energy density of Li-Ion batteries as it protects the active material from parasitic reactions.

This project will fully exploit the capabilities of linear-scaling Density Functional Theory as implemented in ONETEP, which is developed in our group, to perform simulations of SEIs. This will allow a dramatic increase in the scale of accurate quantum mechanical simulations of the chemistry and function of the SEI during operational conditions. As this is an inherently multi-scale problem, this project will also make use of new macroscopic models for the electrolyte and develop reactive force fields parameterised from the quantum simulations. The time evolution of the SEI will also be explored using molecular dynamics simulations. Interaction with other researchers from the FI will provide a continuous feedback loop for validation and refinement of the simulations by comparing against experimental characterisation and kinetics data.

The main goal of this project is to provide a hierarchy of realistic models of the SEI, which will contribute towards the rational design of batteries with improved performance and lifetime. Another goal is to explore how such improvements can be achieved by altering the chemistry of the SEI, in addition to its morphology.

This is a fully funded PhD studentship. Applications are encouraged from top-level graduates in Chemistry, Physics or related subject. Experience with first principles quantum mechanical calculations and/or classical molecular dynamics simulations is desirable but not essential.

If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: [Email Address Removed], Tel: +44 (0) 2380 59 9381.

This project is run through participation in the EPSRC Centre for Doctoral Training in Next Generation Computational Modelling (http://ngcm.soton.ac.uk). For details of our 4 Year PhD programme, please see http://www.findaphd.com/search/PhDDetails.aspx?CAID=331&LID=2652

For a details of available projects click here http://www.ngcm.soton.ac.uk/projects/index.html