PhD in Multiscale Modeling of Smart Self-Sealing Materials

reactions) and derive design rules to guide experimental testing.

Develop smart materials that sense danger and seal themselves

We are looking for a PhD candidate to lead the computational and theoretical track of an interdisciplinary project on breathable, self-sealing coatings. The concept combines porous metal-organic frameworks (MOFs) with fibril-forming peptides. MOFs will act as both reactive interfaces and peptide reservoirs: chemical reactions at the material can trigger peptide release and self-assembly into a sealing film. You will work closely with a second PhD candidate focused on synthesis and spectroscopy and with project partners at UvA and TNO. Your simulations and predictions will connect molecular-level reaction mechanisms to materials performance to be validated by your experimental colleague.

This is what you are going to do

• Use coarse-grained and atomistic simulations to understand the interactions between peptides and surfaces, including MOFs, and unravel the physical mechanisms of their aggregation at these surfaces.
• Build a highly coarse-grained model for MOFs with tunable pore and surface chemistry and study the physicochemical properties of peptides loaded into the materials.
• Build surrogate models and apply machine learning techniques to extract design rules and rapidly screen thousands of MOF-peptide combinations, prioritizing the most promising systems for detailed simulation and experiment.
• Closely collaborate with your experimental colleague to link computational and experimental results.
• Contribute to the validation of the experiments at TNO, publish and present your results, contribute to the supervision of BSc/MSc students
• Publish and present your work within the project consortium and on international scientific platforms
• Contribute to the teaching activities of the department.

This is what we ask of you

• Master’s degree (or equivalent) in chemistry, physics, computational science, biochemistry, physical chemistry or a closely related field.
• Demonstrated experience with molecular simulations (coarse-grained and atomistic) and/or experience with machine learning techniques (e.g. VAE, UMAP, surrogate models).
• Working carefully and reproducibly, document simulation conditions and results clearly, and are motivated to analyse complex data and connect these results to experimental results.
• Excellent programming skills (e.g. C, Python).
• Excellent communication skills in oral and written English and Dutch.
• Strong initiative and excellent time management skills.
• Open to collaborate with students (BSc/MSc), PhDs and PDs involved in related project and research groups within and outside the Netherlands.

This is what we offer you

The gross monthly salary, based on 38 hours per week and ranges between €3,204 (1st year) to €4,051 (last year), scale P. This does not include 8% holiday allowance and 8,3% year-end allowance. The UFO profile Promovendus is applicable. A favourable tax agreement, the ‘30% ruling’, may apply to non-Dutch applicants. The Collective Labour Agreement of Dutch Universities is applicable.

Besides the salary and a vibrant and challenging environment at Science Park we offer you multiple fringe benefits:

• 232 holiday hours per year (based on fulltime) and extra holidays between Christmas and 1 January;
• multiple courses to follow from our Teaching and Learning Centre;
• multiple courses on topics such as leadership for academic staff;
• multiple courses on topics such as time management, handling stress and an online learning platform with 100+ different courses;
• 7 weeks birth leave (partner leave) with 100% salary;
• partly paid parental leave;
• the possibility to set up a workplace at home;
• a pension at ABP for which UvA pays two third part of the contribution;
• the possibility to follow courses to learn Dutch;

Are you curious to read more about our extensive package of secondary employment benefits, take a look here.

This is where you will work

You will join a highly interdisciplinary project at the interface of simulations and theory of porous materials, peptide self-assembly and adaptive materials. You will have access to state of the art computational facilities at Amsterdam Science Park, work side by side with an experimental PhD candidate, and gain experience through collaboration with TNO and On2Quest.

You will become part of a supportive and collaborative research group (the ILIE group is embedded in the Computational Chemistry group) where curiosity and creativity are highly valued. As your supervisor, I will offer regular individual meetings and an open-door policy to ensure you have guidance when needed and space to grow independently.

We value personal development: you will receive training in advanced computational techniques, machine learning, data analysis and scientific communication. You’ll have the opportunity to attend conferences, contribute to publications, and co-supervise Bachelor’s and Master’s students—building both your research and mentoring skills.

A temporary contract for 38 hours per week for the duration of 4 years (the initial contract will be for a period of 18 months and after satisfactory evaluation it will be extended for a total duration of 4 years). The preferred starting date is the end of 2026. This should lead to a dissertation (PhD thesis). We will draft an educational plan that includes attendance of courses and (international) meetings. We also expect you to assist in teaching undergraduates and master students.

You will join the Multiscale Simulation of Biomolecular Systems group of dr. ir. Ioana M. ILIE, part of the Computational Chemistry research group within the Van 't Hoff Institute for Molecular Sciences (HIMS) at the University of Amsterdam. Our research focuses on the development and application of advanced molecular simulation and multiscale modelling methodology to obtain novel and improved understanding of the behaviour of (bio)materials, and of complex (bio)chemical and physical processes that are of technological and scientific importance.

The computational work will be closely integrated with the experimenta research led by Dr. Bettina Baumgartner. The two PhD candidates will work across the work packages in parallel so that experiments and computational simulations continuously inform each other. Part of the project includes research visits or secondments to TNO for specialised validation under certified safety conditions.

The team is young, interdisciplinary, and collaborative. You will work alongside PhD candidates, postdocs, and students in a supportive environment where scientific curiosity is actively encouraged. We value open discussions, shared progress, and celebrating scientific achievements—whether they come from careful experimentation or creative thinking over coffee.

Our goal is to train well-rounded researchers who can independently design, carry out, and reflect on experiments.

The Van 't Hoff Institute for Molecular Sciences (HIMS) is one of eight institutes of the University of Amsterdam (UvA) Faculty of Science. HIMS performs internationally recognized chemistry and molecular research, curiosity driven as well as application driven. This is done in close cooperation with the chemical, flavor & food, medical and high-tech industries. Research is organized into four themes: Analytical Chemistry, Computational Chemistry, Synthesis & Catalysis and Molecular Photonics.

The Faculty of Science has a student body of around 8,000, as well as 1,800 members of staff working in education, research or support services. Researchers and students at the Faculty of Science are fascinated by every aspect of how the world works, be it elementary particles, the birth of the universe or the functioning of the brain.

If you recognise yourself in the profile and are interested in the position, we look forward to receiving your motivation letter and CV. You can respond via the red button up to and including October 15th, 2026.

Please include the following documents in your application (as PDF files):

• A motivation letter (max. 1 pages A4)
• Your CV, including the months (not just years) when referring to your education and work experience, including a list of publications
• Contact details of at least one academic reference

We will review applications on a rolling basis and continue recruiting until the position is filled.

This research project has a security-sensitive and dual-use character and includes defence-related applications and collaboration with external partners. Parts of the project may require access to security-sensitive facilities. Appointment is therefore subject to the applicable knowledge-security screening and eligibility requirements, including any requirements for access to partner facilities. (for details: national knowledge security guidelines)

For questions about the position, please contact:
Dr. Ioana M. Ilie, assistant professor,
email: i.m.ilie@uva.nl
T: +31 (0)20 525 5265

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