Title: PJ VR DP and BIG-MAP
DNr: NAISS 2024/23-140
Project Type: NAISS Small Storage
Principal Investigator: Patrik Johansson <patrik.johansson@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2024-03-07 – 2024-05-01
Classification: 10403
Homepage: http://www.big-map.eu/


The main goal of boh the VR distinguished proferssor grant to the PI and the H2020/BIG-MAP project are to employ computational studies to rationalize the development of rechargeable batteries. VR provides the PI with 48.5 MSEK during 10 years and BIG-MAP has received financial support from the European Union through the European Union’s Horizon 2020 research and innovation programme. The specific goals for us at Chalmers within these projects are: 1. To apply several modeling approaches based on ab initio, DFT and COSMO-RS to rationalize the development of electrolytes. This will then be connected both to high-throughput screening and to large-scale facility experiments, for the best candidates. 2. To proceed with a detailed investigation of the proposed electrolytes by also understanding the underlying mechanisms of ion transport etc.. The initial stage of this project will investigate the structure and dynamics of small local models and then stretch to solubility calculations of salts in organic solvents. This will all be performed by employing the framework of DFT to predict Gibbs free energies together with the COSMO-RS approach to evaluate the solvation energy of the ions in a number of different organic solvents. This procedure will indicate, together with the computation of properties such as viscosity and flash point, attractive electrolyte compositions. The following stage considers the interactions of the electrolyte with various interfaces (the "I" in Battery Interface Genome). Molecular dynamics (MD) simulations will be performed to gain deep understanding of the formation of decomposition products and the stability of the anion and solvent molecules on the interface surface. Moreover, important information regarding the kinetics of the electrolyte decomposition can be revealed from analysis of the MD trajectories.