PhD position molecular modeling of hydrogen production processes

Job Description

You will join a unique project which aims to develop the next generation of green and low-carbon hydrogen technologies. You will be embeded in the Process & Energy department of the Mechanical Engineering Faculty in 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 (e.g., electrical/thermal conductivities, transference numbers, electro-osmotic drag coefficients, (transport) diffusion coefficients, viscosities, heat capacities, activity coefficients, and vapor-liquid equilibria) and surface properties and kinetics (e.g., V/L surface tension) for systems containing electrolytes are crucial but largely missing. Also, visco-elastic properties of membranes in electrolysers are 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-in 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 the appropriate modelling techniques. Method and models will be developed when necessary.

Job Requirements

The ideal candidate:

• Holds an MSc in Mechanical, Chemical, Materials Eng., or Physics or similar discipline.
• Has a strong knoweledge in core disciplines, i.e., mathematics, physics, chemistry, thermodynamics.
• Enjoys working in a team with other students (MSc or PhD) and 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.

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

Conditions of Employment

Doctoral candidates will be offered a 4-year period of employment in principle, but in the form of 2 employment contracts. An initial 1,5 year contract with an official go/no go progress assessment within 15 months. Followed by an additional contract for the remaining 2,5 years assuming everything goes well and performance requirements are met.

Salary and benefits are in accordance with the Collective Labour Agreement for Dutch Universities, increasing from €3059 - €3881 gross per month, from the first year to the fourth year based on a fulltime contract (38 hours), plus 8% holiday allowance and an end-of-year bonus of 8.3%.

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.

The TU Delft offers a customisable compensation package, discounts on health insurance, and a monthly work costs contribution. Flexible work schedules can be arranged.

Will you need to relocate to the Netherlands for this job? TU Delft is committed to make your move as smooth as possible! The HR unit, Coming to Delft Service, offers information on their website to help you prepare your relocation. In addition, Coming to Delft Service organises events to help you settle in the Netherlands, and expand your (social) network in Delft. A Dual Career Programme is available, to support your accompanying partner with their job search in the Netherlands.

Additional Information

If you would like more information about this vacancy or the selection procedure, please contact [email protected].

Application Procedure

Are you interested in this vacancy? Please apply no later than 20 September 2026 via the application button and upload the following documents:

• CV
• A short and to-the-point motivational letter
• List of BSc and Msc grades

You can address your application to .

Doing a PhD at TU Delft requires English proficiency at a certain level to ensure that the candidate is able to communicate and interact well, participate in English-taught Doctoral Education courses, and write scientific articles and a final thesis. For more details please check the Graduate Schools Admission Requirements.

Please note:

• You can apply online. We will not process applications sent by email and/or post.
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