PostDoc position on ab initio and force field modeling of C2/C3 species in nanostructured materials for separation


The multidisciplinary Center for Molecular Modeling (CMM, is looking for a highly motivated post-doctoral researcher to perform state-of-the-art research in the field of advanced molecular simulations of guest-loaded nanoporous materials in the context of hybrid membrane technology for more efficient C2 and C3 separations. The prospective postdoc 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 become an indispensable tool for the development of new application-oriented materials as they start from the interactions at a molecular scale and allow to efficiently compute thermodynamic equilibrium properties such adsorption isotherms as well as dynamic properties such as diffusion constants. In order to perform such simulations, an appropriate level of theory is required to describe the inter- and intramolecular interactions. On the one hand, a full quantum mechanical description is very accurate but not always feasible for large systems. On the other hand, force fields can provide the desired trade-off between accuracy and computational feasibility, provided they are well parameterized. Within this project both routes will be explored. Various static quantum calculations will be performed using density functional theory, post HF and/or the random phase approximation to get accurate estimates of the adsorption affinity of various sorbates in MOFs and polymer materials. Furthermore, new force fields will be developed to accurately describe the relevant host-sorbate interactions using existing in-house methodologies. As such, we aim to complement experimental characterization performed by our experimental partners to rationalize why certain materials subject in the Moonrise project 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 high-level quantum mechanical calculations as well as on force field development. He/she will collaborate with national and international academic partners and take an active role in the frequent meetings of the Moonshot project. The candidate can also take an active role in guiding PhD students working within this 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 be 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 PhD in the field of computational chemistry/physics 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;
  • 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.
  • You can rely on a CV with a strong track record based on high profile papers, contributions to international conferences,….
  • The successful candidate is expected to have expertise in the following areas with a proven track record in the following areas :
    • You are familiar with performing quantum mechanical calculations such as density functional theory and post-HF. You also have experience with force field calculations. Experience in developing force fields is an advantage.
    • You are familiar with molecular simulation techniques including both static techniques (geometry optimization, normal mode analysis, …) as well as dynamic techniques (molecular dynamics, Monte Carlo, …). Experience with enhanced sampling techniques (metadynamics, umbrella sampling, …) is an advantage.
    • You have experience with molecular simulation software (Gaussian, VASP, CP2K, LAMMPS, DLPOLY, RASPA, …). Experience with coding (Python, C, ...) is an advantage.



  • Your contract will start on 1/09/2021 at the earliest.
  • You will work in a highly motivated and dynamic team, with active support from various researchers of the team 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.



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