PhD student in Multi-Scale Modelling of Aqueous Organic Redox Flow Batteries

The Department of Chemistry - Ångström conducts research and education in the chemistry field. The department has more than 270 employees and has a turnover of 300 million SEK. At the department's six programs, we conduct very successful research of a high international standard. We have a large number of externally funded research projects, often with international cooperation and we see continued good growth in our subject area. The department has education assignments in engineering programs and master's programs. More information is available on our website.

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Duties 

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. The 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. The work will combine molecular-level simulations and data-driven models for optimizing electrolyte formulation. The project involves close interaction with experimental partners in the AFLOW consortium and includes a planned research stay at the University of Waterloo, Canada, where the student will explore pore network modelling to bridge electrolyte properties with porous electrode and flow-cell architectures.

Requirements 

The candidate must have:

• A Master's degree in theoretical chemistry (or related disciplines) and possess a good understanding of physics and materials modelling, or
• has satisfied the requirements for courses comprising at least 240 credits of which at least 60 credits were awarded in the second cycle, or has acquired essentially equivalent knowledge in some other way in Sweden or abroad.
• The candidate must have excellent capabilities in written and oral English.
• Programming skills with Python. 

Consideration will also be given to good collaborative skills, drive and independence, and how the applicant’s experience and skills complement and strengthen ongoing research within the department, and how they stand to contribute to its future development.

Additional qualifications 

• Previous experiences with molecular dynamics simulations.
• Previous experience with machine learning applications in molecular modelling, including experience with at least three of the following Python libraries: TensorFlow, PyTorch, JAX, RDKit.
• Previous experiences with collaborative coding with GitHub. 

About the employment
The employment is a temporary position according to the Higher Education Ordinance chapter 5 § 7. Scope of employment 100 %. Starting date 2026-06-01 or as agreed. Placement: Uppsala

Rules governing PhD students are set out in the Higher Education Ordinance chapter 5, §§ 1-7, and in Uppsala University's rules and guidelines.

For further information about the position, please contact: Dr. Chao Zhang (chao.zhang@kemi.uu.se and +4618-471 3721), Dr. Maxime van der Heijden (m35vande@uwaterloo.ca)

Please submit your application by 2026-02-12, UFV-PA 2026/83.

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