PhD Position Molecular Modeling of Hydrogen Production Processes

Delft; Delft; On-site; EUR 37,000 - 47,000; Full time

Benefits offered by this job

Graduate School

Relocation assistance

4-year contract

International environment

Job summary

TU Delft offers a PhD position in Molecular Modeling of Hydrogen Production Processes within the Process & Energy department of the Mechanical Engineering Faculty. You will develop models for green hydrogen technologies, focusing on thermodynamic, transport, and surface properties relevant to water electrolysers, and collaborate with a diverse consortium of researchers and industry partners.

The ideal candidate holds an MSc in a related field, has strong fundamentals in thermodynamics and

Qualifications

• Holds an MSc in Mechanical, Chemical, Materials Eng., or Physics.
• Strong knowledge in mathematics, physics, chemistry and thermodynamics.
• Excellent written and verbal English.
• Ability to work in a team and independently.
• Prior experience with molecular simulation is a plus.

Responsibilities

• Model systems for design and optimization of hydrogen production processes.
• Develop and validate thermodynamic, transport properties data.
• Use hierarchical molecular simulations to generate data for models.
• Collaborate with TU Delft ME faculty and consortium partners.

Skills

MSc in Mechanical Engineering

Thermodynamics

English proficiency

Teamwork

Independent work

Molecular simulation

Education

MSc in Mechanical Engineering

MSc in Chemical Engineering

MSc in Materials Engineering

MSc in Physics

Job description

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 is 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 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.

TU Delft (Delft University of Technology)

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

For over 180 years, we have been training engineers who make an impact worldwide in companies, government bodies, or as entrepreneurs. Our alumni turn knowledge into concrete solutions for the challenges of today and tomorrow.

These challenges are changing rapidly. That is why we focus on themes such as energy, climate, digitalisation, artificial intelligence (AI), and smart mobility every day. Our education and research are directly aligned with what society needs now and in the future.

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

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

Faculty Mechanical Engineering

From chip to ship. From machine to human being. From idea to solution. Driven by a deep-rooted desire to understand our environment and discover its underlying mechanisms, research and education at the ME faculty focusses on fundamental understanding, design, production including application and product improvement, materials, processes and (mechanical) systems.

ME is a dynamic and innovative faculty with high-tech lab facilities and international reach.It’sa large faculty but also versatile, so we can often make unique connections by combining different disciplines. This is reflected in ME’s outstanding,state-of-the-arteducation, which trains students to become responsible and socially engaged engineers and scientists. We translate our knowledge and insights into solutions to societal issues, contributing to a sustainable society and to the development of prosperity and well-being. That is what unites us in pioneering research, inspiring education and (inter)national cooperation.

Click here to go to the website of the Faculty of Mechanical Engineering.Do you want to experience working at our faculty?These videos will introduce you to some of our researchers and their work.

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.
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 [e-mail] .

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:

Faculty/Department: Faculty of Mechanical Engineering

FTE: 1,0

Submission is possible until: 20 Sep 2026