Abstract
More than 200 different molecules have so far been identified in the interstellar space, ranging from H2 to complex organic molecules such as ethanolamine. In the extreme conditions of the interstellar space, gas phase reactions alone cannot explain their occurrence, and ice-covered dust particles are believed to play a crucial rol in their formation. At present, however, very little is known about the precise mechanisms of the interaction between the interstellar gas and the icy dust particles, and how these ice surfaces could "catalyse" the required chemical reactions. In this project, we will employ in-house developed state-of-the-art computational techniques to address these interactions. We will construct representative ice structures, calculate binding energies of astrochemically relevant molecules, and calculate free energy profiles and rate coefficients for a paradigmatic set of reactions. In collaboration with leading experts in the field, we will also assess the importance of these interactions on the resulting gas phase abundances, to enable accurate benchmarking against experimental data. This research carries the potential to change our perspective on how interstellar icy dust particles determine the chemical evolution of our universe.
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