Vacant projects for PhD positions

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  • Published date: June 4, 2019
    • Ghent (Zwijnaarde), Belgium

Vacancies in the field of operando modeling of zeolite catalyzed reactions

1 PhD position in the topic: “Zeolite-induced shape-selectivity for waste-free, highly regioselective catalytic arylation or alkenylation of aromatic C-H bonds”

Main host institution: Center for Molecular Modeling (CMM), UGent with Prof. Van Speybroeck (
This is a position within the framework of a joint project with Prof. Dirk De Vos of KULeuven (

Within this project metal containing zeolites are investigated for the C-H activation of aromatic molecules in a shape-selective way. There is a strong pressure on the chemical sector to develop low waste routes, with a minimum number of process steps, for the production of high added value chemicals. Within this PhD topic, it is the intention to mechanistically explore from molecular level the reaction mechanism of the arylation reactions in various zeolites at operating conditions. To this end, we use a plethora of first principle molecular dynamics techniques. Our approach is unique as we simulate reactions at operating conditions thus fully accounting for the zeolite environment and dynamics and real process temperature conditions. We have a long standing collaboration with the De Vos group, which has already led to numerous high impact publications such as in JACS, Angewandte Chemie – International Edition,… The candidate will have the opportunity to actively participate in this successful partnership.

1 PhD position in the topic: “Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.”

Main host institution: Center for molecular Modeling (CMM), UGent with Prof. Van Speybroeck (
This is a position within the framework of a joint project with Prof. Frank De Proft (VUB- ALGC) ( and Prof. Bert Weckhuysen (Utrecht University) (

The electrophilic aromatic substitution (SEAr) is a cornerstone reaction discovered by Friedel and Crafts in the 19th century. Despite its industrial importance for ethylbenzene production, the reaction mechanism is still debated. The proposed mechanistic pathway, relying on the formation of arenium ion intermediates, was recently challenged on experimental and theoretical grounds. Within this project, we aim to study the electrophilic aromatic substitution using a multidisciplinary modeling approach in collaboration with the VUB-ALGC group (Prof. Frank De Proft). The theoretical work will be performed in close synergy with the group of Prof. Bert Weckhuysen, who recently spectroscopically identified important intermediates for the benzene ethylation in zeolites. The outcome of the project will provide a general approach to unravel chemical reactivity in complex reaction environments.

Job profile

We are looking for a highly motivated and creative PhD candidates who have :

• an excellent master’s degree or an international equivalent in the relevant fields of Chemistry, Chemical Engineering, Physics, Engineering Physics, Physical Chemistry or a related field.
• a strong interest in sustainable energy conversion;
• excellent research and scientific writing skills;
• perseverance and an independent, pro-active working style;
• the willingness to look beyond the borders of his or her own discipline and strong motivation to work in a multidisciplinary team;
• excellent collaboration and communication skills (written and verbally) in English.

How to apply

It is the intention to fill these positions as soon as possible. Students who will obtain their Master degree in June/July are also eligible.

Interested candidates are requested to follow the application procedure as described on the website of the Center for Molecular Modeling:

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