Complete the following questionnaire for - IC2023_02 PhD in Modelling and in-silico Screening of Composite Electrolytes for Next-generation Lithium Batteries  (170 KB)

The research activity will involve the development and application of density functional theory calculations, enhanced sampling molecular simulations, and utilisation of machine-learned interatomic potentials which will improve the atomistic understanding of composite electrolytes based on polymer matrices and inorganic fillers for solid-state batteries. The implementation of newly developed numerical techniques and computational models/approaches in the in-house software packages as well as in popular open-source software codes will be important part of this research. The simulations will focus on studying ionic transport through solid-solid interfaces. The results will then be disseminated in high-impact publications, conferences and open software codes.
The research will be performed in Modelling and Simulation in Life and Materials Sciences group at BCAM and in Modelling and Computational Group at CIC energiGUNE.