PhD position in the field of modeling adsorption of C2/C3 species in nanostructured materials for separation


The multidisciplinary Center for Molecular Modeling (CMM, is looking for a highly motivated researcher to perform state-of-the-art research in the context of a PhD in the field of molecular simulations of hybrid membrane technology for more efficient C2 and C3 separations. The prospective PhD student will work in the research unit of Prof. Van Speybroeck and Vanduyfhuys.

The research is situated within the framework of a CO2 Moonshot project entitled ‘Moonrise’ in collaboration with partners from KULeuven, VUB and an industrial advisory board. The general aim of  Moonrise is to create an energy-efficient alternative for cryogenic distillation in the production of C2 and C3 base chemicals by developing membranes for C2 and C3 olefin/paraffin separations. In addition, a membrane-based separation of these olefins from N2 will be targeted to drastically reduce olefin losses via flaring. Three different membrane types will be developed: polymer-only, mixed matrix membranes (MMMs) and metal-organic frameworks (MOF)-only. Through collaboration within a highly complementary consortium, this project joins various fields of expertise: membrane development, MOF-film preparation, diffusion and sorption studies, and molecular modelling. The CMM participates in the project as modeling partner with various research positions, who will study the modeling of diffusion/sorption properties will steer the material selection and optimization, while additionally helping to fundamentally understand the performances of the prepared membranes.

Molecular simulations have grown to become an indispensable tool for the development of new application-oriented materials. Such simulations start from the inter- and intramolecular interactions and allow to compute thermodynamic equilibrium properties such as the number of adsorbed molecules as well as dynamic properties such as a diffusion constant. Within this PhD research, various simulation techniques such as static geometric optimization, normal mode analysis, grand canonical Monte Carlo and classical density functional theory will be applied to compute adsorption free energies as well as full adsorption isotherms of various guest molecules in MOFs, polymers and the hybrid MOF/membrane materials subject in the Moonrise project under realistic conditions of temperature, loading and pressure. As such, we aim to complement experimental characterization of the adsorption properties of these materials performed by our experimental partners to rationalize why certain materials perform well under a given set of conditions and guide the synthesis of new high-performance materials.

The prospective candidate will join a strongly connected research team and benefit from the experience present in the Center for Molecular Modeling (CMM), specifically on performing advanced molecular simulations for the characterization of adsorption properties of nanoporous materials. He/she will collaborate with national and international academic partners and take an active role in the frequent meetings of the Moonshot project. The CMM, headed by Prof. Van Speybroeck, is a multidisciplinary research center, which groups about 40 researchers of the faculties of Science and Engineering and Architecture with molecular modeling interests. The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. Within the CMM collaborative research between researchers with various backgrounds and from various departments is pursued. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieve scientific excellence in the field of molecular modeling.



  • You are highly motivated to become an independent researcher and to contribute to important societal problems related to e.g. clean energy production, non-fossil based production of chemicals and/or the design of materials for the next generation energy carriers.
  • You have a strong academic record showing your potential to become a excellent researcher.
  • You have or will soon obtain a master’s degree of a university or international equivalent in the field of Physics, Physical Engineering or a related field;
  • We are looking for candidates with a pro-active working style; willingness to look beyond the borders of his/her own discipline and a strong motivation to work in a multidisciplinary team;
  • Experience with molecular simulation software (LAMMPS, DLPOLY, RASPA, Gaussian, VASP, CP2K, …) coding (Python, C, ...) is an advantage. At the very least, the candidate must be willing to learn these skills during the first year of the PhD.
  • You have excellent communication skills in English and have a strong motivation to collaborate both within the CMM with other researchers and with other researchers of our network.



  • Your contract will start on 1/09/2021 at the earliest.
  • You will work in a highly motivated and dynamic team, will be actively trained by various researchers of the team that consists of various junior and senior researchers with different backgrounds.
  • You will have the ability to participate actively in various international conferences, perform international research stays at the most prominent universities worldwide with whom we collaborate to strengthen your skills.
  • Interested candidates will have the ability to also contribute to education of the CMM by giving exercise classes.
  • Prof. Van Speybroeck has a very strong track record in coaching PhD students, under her supervision 32 successful PhD candidates were performed. Most of them found jobs afterwards in industry, academia and have built very strong CVs during their time at the CMM.



Formal applications should be submitted by August 31, 2021 to, according to the guidelines mentioned in the application form. Your application must include the following documents:

  • The filled out application form
  • A motivation letter
  • A curriculum vitae
  • A transcript of the required degree (if already in your possession). If you have a foreign diploma in a language other than our national languages (Dutch, French or German) or English, please add a translation in one of the mentioned languages.

As Ghent University maintains an equal opportunities and diversity policy, everyone is encouraged to apply for this position.


For more information about this vacancy, please contact us at