How a bachelor’s student contributed to better chemical simulations
Doğukan Yilmaz chose a study that aligned with his favourite subjects, and it paid off. For his bachelor thesis, he developed a new model to better predict an important chemical reaction. ‘On the edge of what is possible at the bachelor level,’ his supervisors write. Thanks to his impressive achievements, Doğukan has been nominated for the title of Leiden Science Young Talent 2024.
Doğukan combined his love for chemistry, mathematics, and physics when choosing the Bachelor of Molecular Science and Technology (MST), a joint programme between Leiden University and TU Delft. ‘MST offered me a great combination of fundamental chemistry in Leiden and process technology in Delft,’ he says. Ultimately, the chemistry side in Leiden appealed to him the most, but he was still able to take mathematics courses from Delft.
Simulating the splitting of nitrogen more accurately
For his bachelor research, Doğukan focused on an important chemical process: the reaction of nitrogen on a ruthenium surface. Nitrogen molecules (N2) that come into contact with the metal ruthenium split into individual nitrogen atoms. This process is important in fertilser production, as the individual nitrogen atoms can then further react to form ammonia (NH3).
To study this reaction, Doğukan used a method called density functional theory (DFT). ‘With this, you can simulate chemical processes at the atomic level using computer models,’ he explains. ‘I developed new computational models that could very accurately predict how these nitrogen molecules behave and the energy required for the reaction to occur.’
‘We've already shared his bachelor's thesis with many colleagues’
Doğukan made his results available through the open-source library Libxc. ‘The idea that everyone in the scientific community can use my work is very nice,’ he says.
His supervisors, Nick Gerrits and Jörg Meyer, praise Doğukan’s perseverance and innovative thinking. ‘Simulating chemical reactions on metal surfaces is notoriously difficult,’ he says. ‘Doğukan has developed a new approach that bares a lot of potential to become a significant breakthrough in our field. He documented his work in an excellent thesis, which we have already shared with several colleagues, including at an international conference in Paris.’
From bachelor’s thesis to master’s project
Doğukan looks back on a valuable bachelor’s experience. ‘MST gave me a broad overview of different fields within chemistry,’ he says. ‘And during my thesis internship, I gained firsthand experience of how scientific research is conducted and what life in a research group is like.’
Doğukan continues his studies in Leiden as a Master's student in Chemistry. He chose the research specialisation within the Energy & Sustainability track. He is not done with his project yet. ‘With the results of my bachelor’s thesis, I set up a small master’s project. I am working on a new model that I want to test on various chemical systems to measure its accuracy. Hopefully, I can conclude this story nicely.’