ETD

• astrochemistry
• astrochimica
• chemistry
• chimica
• cianoacetaldeide
• cianoacetilene
• computational
• computazionale
• cyanaocetaldehyde
• cyanoacetylene
• prebiotic
• prebiotiche
• teorica
• theoretical

The formation of prebiotic molecules in comets and asteroids is a key topic in astrochemistry and in studies on the origin of life. Among the detected species, cyanoacetylene is a relatively stable molecule that likely formed in the early Solar System and can act as a precursor to more reactive intermediates leading to amino acids and nucleobases, as shown by samples from Bennu and Ryugu.
Cyanaocetaldehyde is a crucial intermediate. Several theoretical studies have proposed reaction pathways involving water or molecular oxygen reacting with cyanoacetylene, but these mechanisms present activation barriers too high to be efficient under typical gas‑phase interstellar conditions.
Recent hypotheses suggest that such processes may instead occur in the solid state, within icy matrices, and be triggered or enhanced by energetic irradiation. These conditions are plausible in various astrophysical environments, including the surface of Titan.
Our goal is to explore solid‑state reaction pathways and irradiation‑induced processes that could make the formation of prebiotic intermediates kinetically accessible under astrophysical conditions. This includes studying how the surrounding environment affects reactivity and how the system interacts with it, using an approach based on pseudopotentials capable of capturing both classical and nonclassical interactions.