Computational Astrobiology: The Rise of Macromolecules

Research Project, 2021 – 2024

The goal of this project is to enhance our knowledge of chemical structures and processes that may play a role in life’s possible origins. We will apply quantum chemical calculations to study the properties and reactions of in particular hydrogen cyanide, one of the most abundant and widely distributed organic molecules in astrochemical environments. Together with collaborators, we aim to answer the following questions: How can heterocycles, including nucleobase-analogs, form from HCN polymers? What is the catalytic potential of HCN nanocrystals? What role might co-crystals have on worlds such as Saturn’s moon Titan? What are the next steps in the development of computational astrobiology? State-of-the-art computational methods, including steered ab initio molecular dynamics and structure prediction algorithms will be applied to several of these questions for the first time. Outcomes of this research will be concrete predictions of chemical structures and phenomena that will be amenable for verification by low temperature experiments by collaborating groups, by ongoing and future sample-return missions to asteroids and comets, as well as the recently selected Dragonfly mission to Saturn’s moon Titan