Within the field of polymer chemistry, it has so far been very difficult to gain insight via experiments into what is going on at the molecular level, i.e. the nanoscale. Nevertheless, it is generally accepted that knowledge at this scale of the reactivity and material properties of polymers is essential for the development and optimization of new materials and processes. Computer simulations using classical and/or quantum mechanical models offer solace here.

"In my doctoral thesis, I used a range of molecular simulation techniques with the aim of gaining this knowledge for two specific applications," explains Elias.

"In the first instance, I studied the synthesis and application of poly(2-oxazoline)s, a bio-inspired polymer class that possesses promising properties for drug applications, among others."

"Secondly, I conducted research as part of the BioFact project. This seeks, through the development of new conversion routes and product flows, to develop the biorefinery of the future through the valorization of the biopolymer lignin."

"This in turn can act as a sustainable alternative to petroleum-based production processes," Elias continued.

"Given the complexity of the systems studied, large- and small-scale realistic molecular models were employed. The knowledge obtained can be used to broaden the field of application and optimize production."

"And who knows, we may soon combine experiments and calculations in a hybrid form to discover new chemistry...", concludes Elias.

Read a more detailed summary or the entire PhD

PhD Title: A Multiscale Modeling Approach to Understand Reactivity and Interactions in Complex Molecular Environments with Applications in Polymer Chemistry

"I was keen to contribute to the sustainability of our industry and more specifically to the sustainability of our petroleum-based industry. The BioFact project of Professor Veronique Van Speybroeck in the Center for Molecular Modeling therefore came at the right time and fitted perfectly with my ideals because I could combine several of my interests: chemistry, programming and contributing to a greening of the industry. I am therefore very grateful to have been given this opportunity."

Elias was born on March 31, 1993 in Mortsel and grew up in the region of Antwerp. He went to high school at Sint-Rita College in Kontich, where he graduated in Science and Mathematics in 2011. After this he started a study Biology at the KULeuven but made the decision after his first year to continue in Bio-engineering. In his Bachelor, he chose to major in Environmental Technology for which he graduated with distinction in 2015.

For his Master program, Elias chose to major in Chemistry and Bioprocess Technology for which a move to Ghent University was necessary. During this program, more specifically, while performing his Master's thesis, he became acquainted with the Center for Molecular Modeling. After successfully completing his Master's degree in 2017, he was offered the chance to start a PhD at this same center, an opportunity he clearly did not miss.

For the past four (and a half) years, Elias has been conducting research as part of the BioFact project, where he has been intensely involved in the development of the biorefineries of the future.  

During his research he used a range of molecular modeling techniques to study the different systems as realistically as possible at the nanoscale. Despite that nasty Covid pandemic that broke out in the middle of his PhD, Elias still had the opportunity to present his work once, even winning the 2nd prize for best presentation, and present three posters at several conferences and workshops. During his PhD, Elias collaborated on 11 articles with different experimental partners from UGent, KULeuven, UAntwerpen and Université de Liège, resulting in publications in international scientific journals such as Angewandte Chemie and Macromolecules. Elias was first author of these scientific works four times.

Contact: Elias Van Den Broeck, Veronique Van Speybroeck

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Editor: Jeroen Ongenae - Illustrator: Roger Van Hecke