PhD Position Molecular Modeling of Hydrogen Production Processes

If you are eager to perform cutting-edge molecular modeling to accelerate the development of green and low-carbon hydrogen technologies, then this position is for you.

You will join a unique project which aims to develop the next generation of green and low-carbon hydrogen technologies. You will be embedded in the Process & Energy department of the Mechanical Engineering Faculty at TU Delft, and work together with an extended and diverse consortium comprising research organizations in the Netherlands, leading international end-users spanning the chemical and energy sectors, and high-tech companies covering the full energy value chain.

Your main focus will be on modeling systems essential for the design and optimization of hydrogen production processes. Accurate thermodynamic, structural, and transport properties are essential for the modelling and design of water electrolysers. These properties strongly depend on T, p, and composition.

For model development and validation, experimental data on bulk properties such as electrical and thermal conductivities, transference numbers, electro-osmotic drag coefficients, transport diffusion coefficients, viscosities, heat capacities, activity coefficients, and vapor-liquid equilibria, as well as surface properties and kinetics such as V/L surface tension for systems containing electrolytes, are crucial but largely missing. Visco-elastic properties of membranes in electrolysers are also crucial, yet not well described and studied in the literature. This lack of data seriously hinders the development of accurate models for electrolysers.

To fill this gap, you will use hierarchical molecular simulations to produce high-quality thermodynamic, transport, and kinetic data that can be used for multiscale model development. We will focus both on bulk properties and relevant thermodynamics and transport in the membrane, along with investigating the catalyst-ionomer interface for both PEM and AEM electrolysis systems. Visco-elastic properties will be computed using appropriate modelling techniques. Methods and models will be developed when necessary.

Job requirements

The ideal candidate:

• Holds an MSc in Mechanical, Chemical, Materials Engineering, Physics, or a similar discipline.
• Has strong knowledge in core disciplines such as mathematics, physics, chemistry, and thermodynamics.
• Enjoys working in a team with other students, senior researchers, and stakeholders.
• Has excellent written and verbal communication skills in English.
• Has a positive attitude.
• Is able to work independently towards producing novel and accurate results.

Prior experience with molecular simulation, ab-initio, or macroscale modeling is not necessary, but will be considered a strong plus.

TU Delft (Delft University of Technology)

Working at TU Delft means contributing to solutions that really make a difference.

At TU Delft, our people make the difference. With their knowledge and curiosity, our staff provide high-quality education and conduct pioneering research that extends beyond the campus. You will have the opportunity to take initiative, work with others, and grow as a professional.

Working at TU Delft means joining an international community of professionals and students. Together, we create knowledge, innovations, and solutions that help move the world forward.

Conditions of employment

Doctoral candidates will be offered a 4-year period of employment in principle, in the form of two employment contracts: an initial 1.5-year contract with an official go/no-go progress assessment within 15 months, followed by an additional 2.5-year contract assuming everything goes well and performance requirements are met.

As a PhD candidate, you will be enrolled in the TU Delft Graduate School. The TU Delft Graduate School provides an inspiring research environment with an excellent team of supervisors, academic staff, and a mentor. The Doctoral Education Programme is aimed at developing your transferable, discipline-related, and research skills.

TU Delft offers a customisable compensation package, discounts on health insurance, a monthly work costs contribution, and flexible work schedules. If relocation to the Netherlands is required, TU Delft provides support to help make the move as smooth as possible, including relocation information, events to help you settle in Delft, and a Dual Career Programme for accompanying partners.