PhD in Computational Design of Soft Materials

PhD in Computational Design of Soft Materials

Published Deadline Location
21 Feb 7 Apr Amsterdam

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Job description

Do you enjoy working in interdisciplinary research at the crossroads of physics, chemistry, and computational science? Are you interested in designing novel molecules and materials with responsive and tunable properties for sustainability and biomedicine? The Van 't Hoff Institute for Molecular Sciences (HIMS) and the Informatics Institute (IvI) are looking for an ambitious PhD student to develop and apply an automated computational framework for the design of molecular and colloidal systems with living-like behavior. This research will be part of the Computational Soft Matter Lab.

Complex physicochemical processes can be understood in terms of free-energy landscapes, which map metastable states and pathways onto key system descriptors. These surfaces can be explored via advanced simulations; exploiting machine learning and data mining to find optimal descriptors and boost the sampling of functional dynamics. Most importantly, in silico we can sculpt the shape of these landscapes; reshaping valleys and channels by tuning internal or external system parameters. You will work on reverse-engineering materials at different scales and levels of complexity-e.g., from patchy particles to molecular crystals, to proteins-and collaborate with various computational and experimental groups on diverse applications for sustainability and health.

What are you going to do?

This project focuses on developing and applying a forefront computational framework for automated bottom-up design of responsive materials. You will:
  • Automate descriptor discovery for chemical, conformational and phase transitions.
  • Perform machine learning-augmented free-energy calculations.
  • Design a system's free-energy landscape by tuning particle interactions to comply with desired properties at given thermodynamic state points.
  • Apply the framework to various molecules and materials with relevant applications.
Tasks and responsibilities:
  • Conduct independent research in the Computational Soft Matter Lab.
  • Collaborate with the Computational Chemistry group at HIMS, the Computational Science Lab at IvI, and the experimental Soft Matter group at the Institute of Physics (IoP).
  • Publish and present your work within the project and on international scientific platforms, such as peer-reviewed international journals, books and conferences.
  • Contribute to the supervision of BSc/MSc student projects.
  • Contribute to the teaching activities of the department.


University of Amsterdam (UvA)


Your experience and profile:
  • An MSc degree in science, preferably in physics, engineering physics, chemistry, chemical engineering, materials science, or computational science with a specialization in natural science.
  • A strong background in physics, chemistry, and/or computational science.
  • Experience with molecular simulation is preferred.
  • Experience with machine learning is preferred.
  • Good programming skills.
  • Good communication skills in oral and written English.
  • Strong initiative and good time management skills.
  • Interest in collaborating with students, PhDs and postdoctoral researchers in related projects and research groups within and outside the Netherlands.

Conditions of employment

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 September 2023. 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.

The gross monthly salary, based on 38 hours per week will range from € 2,541.- in the first year to € 3,247.- (scale P) in the last year. This is exclusive 8% holiday allowance and 8.3% end-of-year bonus. 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;
  • A complete educational program for PhD students;
  • 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;
  • Help with housing for a studio or small apartment when you're moving from abroad.
Are you curious to read more about our extensive package of secondary employment benefits, take a look here.


Faculty of Science

The University of Amsterdam (UvA) is the Netherlands' largest university, offering the widest range of academic programmes. At the UvA, 42,000 students, 6,000 staff members and 3,000 PhD candidates study and work in a diverse range of fields, connected by a culture of curiosity.

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.

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 mission of the Informatics Institute (IvI) is to perform curiosity-driven and use-inspired fundamental research in Computer Science. The main research themes are Artificial Intelligence, Computational Science and Systems and Network Engineering. Our research involves complex information systems at large, with a focus on collaborative, data driven, computational and intelligent systems, all with a strong interactive component.

At the Computational Soft Matter Lab, we study soft materials that show complex features over a wide range of length and time scales. We aim to understand the emergent complexity of soft-matter systems by means of computational methods. Our interdisciplinary effort brings in advanced computational methods, theoretical physics and chemistry, as well as more recent data-driven methods. We collaborate tightly with several groups, including UvA's Computational Science Lab, Amsterdam Center for Multiscale Modeling, and experimental Soft Matter Group.

Want to know more about our organisation? Read more about working at the University of Amsterdam.


  • PhD
  • Natural sciences
  • max. 38 hours per week
  • University graduate
  • 11260


University of Amsterdam (UvA)

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Science Park 904, 1098XH, Amsterdam

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