New Insights into Renewable Fuels from Student Research

A team of undergraduate students from TU Delft has developed a new model that effectively predicts the molecular properties of alkanes, which is crucial for creating renewable fuels. Their work has gained recognition in the scientific community, resulting in a publication in The Journal of Physical Chemistry B.

As the demand for renewable sources grows, overcoming technological hurdles in fuel production is essential. Professor Thijs Vlugt explains that shorter alkanes are particularly suited for sustainable aviation fuel due to their favorable properties. However, the conversion of long alkanes into shorter ones using zeolites is still not fully understood.

The four students dedicated six months to this project as part of their Computational Science and Engineering minor, balancing it with their regular studies. Student Josh Sleijfer highlighted their goal to enhance the prediction accuracy for longer alkanes, an area with limited existing knowledge.

Their model goes beyond traditional methods that focus mainly on carbon atoms and their immediate neighbors. By also considering the "neighbors of the neighbors," they achieved more precise predictions. This advancement is significant, as alkanes can have numerous structural variations; a 20-carbon alkane can present nearly a quarter of a million possibilities.

"Understanding the conversion process in zeolites is vital for optimizing production and developing better renewable fuels," said Vlugt.

Initially, Sleijfer found the chemistry concepts challenging, but as he gained understanding, everything became clearer. Vlugt appreciates the diverse backgrounds of the students, as their fresh perspectives encourage thorough explanations that benefit the research process.

The collaboration among Sleijfer, Jeroen op de Beek, Stach van der Zeeuw, and Daniil Zorzos culminated in a publication that they take great pride in. Completing a project that contributes meaningfully to ongoing research is a unique achievement for undergraduate students. Sleijfer is now pursuing a joint master’s in Computer Simulations for Science and Engineering, and the model they created is regularly used in Vlugt’s research. The team is also considering expanding the model to address other areas, providing future student teams with new challenges.