Simulation and Theory of Astrochemical Reactions on Surfaces

ongoing

"Over 300 molecules have been identified in interstellar space, ranging from simple H2 to complex organic molecules such as ethanolamine. In the extreme conditions of interstellar space, gas-phase reactions alone cannot explain their formation, and ice-covered dust particles are believed to play a crucial role. However, little is known about the precise mechanisms of interaction between interstellar gas and icy dust particles, or how these ice surfaces might ""catalyze"" the necessary chemical reactions. In particular, the effect of charge remains poorly understood. The STARS project aims to establish a new framework to investigate these interactions on both neutral and charged ice particles using state-of-the-art computational techniques. I will construct representative ice structures, calculate binding energies of astrochemically relevant molecules, and compute free energy profiles and rate coefficients for a paradigmatic set of reactions. In collaboration with leading experts in the field, I will also assess the impact of these interactions on resulting gas-phase abundances, enabling accurate benchmarking against experimental data. This interdisciplinary project bridges astrochemistry and surface science, with the potential to deepen our understanding of how interstellar icy dust particles drive the chemical evolution of the universe. To achieve the objectives of the STARS project, I will conduct my research at the University of Antwerp’s Chemistry Department under the supervision of Prof. Neyts, a leading expert in molecular simulations. This project will also strengthen my academic profile, preparing me for advanced funding opportunities and enabling me to establish my own research group."