PhD in Theoretical Chemistry

This PhD project is part of the AFLOW consortium supported by the Swedish Energy Agency and focuses on multi-scale modelling of aqueous organic redox flow batteries, to build a predictive understanding of electrolyte performance from molecular to device-relevant length scales./nThe main task for the doctoral candidate will be to develop and apply computational models to quantify and predict key thermodynamic properties—most notably solubility limits and water activity, which critically govern energy density and operating windows in aqueous redox flow systems./nThe work will combine molecular-level simulations and data-driven models for optimizing electrolyte formulation and involves close interaction with experimental partners. The project includes a planned research stay at the University of Waterloo, Canada, to explore pore network modelling to bridge electrolyte properties with porous electrode and flow-cell architectures./nPlacement: Uppsala. Starting date 2026-06-01 or as agreed. Employment expires 2027-05-31. Scope of employment 100%.