PhD Project in Multiscale Modeling of Water-Based Organic Redox Flow Batteries

The Department of Chemistry - Ångström conducts research and education in the field of chemistry.

The department has 270 employees and a turnover of 300 million SEK. At the department's six programs, highly successful research of international caliber is conducted. We have a large number of externally funded research projects, often with international collaboration, and we see continued good growth within our field. The department has educational assignments within engineering and master's programs. More information can be found on our website (https://www.uu.se/institution/kemi-angstrom).

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Job Description

This PhD project is part of the AFLOW consortium, funded by the Swedish Energy Agency, and focuses on multiscale modeling of water-based organic redox flow batteries with the goal of building a predictive understanding of electrolyte performance from molecular level to component and system-relevant length scales. The main task for the PhD candidate will be to develop and apply computational models to quantify and predict key thermodynamic properties – particularly solubility limits and water activity – that are crucial for energy density and operating windows in water-based redox flow systems. The work will combine molecular simulations with data-driven models for the optimization of electrolyte formulations. The project involves close collaboration with experimental partners within the AFLOW consortium and includes a planned research stay at the University of Waterloo, Canada, where the PhD candidate will work on pore-network modeling to link electrolyte properties to porous electrodes and flow cell architectures.

Qualifications

The applicant should have:

• A master's degree in theoretical chemistry (or related disciplines) and have good knowledge of physics and material modeling, or
• completed course requirements of at least 240 higher education credits, of which at least 60 higher education credits at an advanced level, with content relevant to the doctoral education or otherwise acquired equivalent knowledge within or outside the country.
• Excellent skills in written and spoken English.
• Programming skills in Python.

Significant weight will also be given to personal qualities such as good collaboration skills, drive, and independence, as well as how the applicant is assessed to have the ability needed to complete the doctoral education based on their experience and competence.

Desirable/Meritorious

• Previous experience in the development of MD techniques.
• Previous experience in machine learning applications in molecular modeling, including experience with at least three of the following Python libraries: TensorFlow, PyTorch, JAX, RDKit.
• Previous experience in coding with GitHub.

About the Position

The position is temporary, according to HF Chapter 5 § 7. The extent is full-time. Start date 2026-06-01 or by agreement. Location: Uppsala.

Regulations for doctoral candidates can be found in the Higher Education Ordinance Chapter 5 §§ 1-7 and in the regulations (https://www.uu.se/medarbetare/organisation-styrning/regler/).

Inquiries about the position can be made to: Dr. Chao Zhang ([email protected] (mailto:[email protected]) and +4618-471 3721), Dr. Maxime van der Heijden ([email protected] (mailto:[email protected])).

Welcome with your application by 2026-02-12, UFV-PA 2026/83.

Uppsala University is a broad research university with a strong international position. The ultimate goal is to conduct education and research of the highest quality and relevance to make a difference in society. Our most important asset is all 7,600 employees and 53,000 students who, with curiosity and commitment, make Uppsala University one of the most exciting workplaces in the country.

Read more about our benefits and what it is like to work at Uppsala University here (https://uu.se/om-uu/jobba-hos-oss/).

The position may be subject to security clearance. A prerequisite for employment in security clearance is that the applicant is approved.

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Applications are received in Uppsala University's recruitment system.

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