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The European High Performance Computing Joint Undertaking (EuroHPC JU)

PROBE - Pebiotic Evolution Beyond Earth: a Quantum Chemical Approach

Allocated Resources (in node hours)
Karolina CPU
System Partition
7 July 2023 - 6 July 2024
Allocation Period

Molecular diversity is ubiquitous throughout the Universe. Simple molecules (e.g., CH3OH) have been observed in star-forming regions, whose formation has been shown to occur on the ice mantles of interstellar grains.

As star-based planetary systems evolve, complex molecules (e.g., NH2HCO) arise, eventually leading to the formation of biomolecules (e.g., amino-acids), which are commonly found in comets and meteorites. At late planetary formation stages, interstellar, cometary and meteoritic grains are key for prebiotic chemical evolution as their exposed mineral surfaces under hydrothermal conditions enable molecular adsorption and reaction.

Despite efforts from spectroscopic observations, astronomical models and laboratory experiments, the true nature of biomolecule synthesis at the planetary formation stages—which is key to the origin of Life—is still a mystery. In addition, the diversity and complexity of the mineral surfaces, precursor molecules and catalytic mechanisms leading to relevant biomolecules, demand new and creative strategies.

This project will tackle this challenge by adopting a laddered approach based on quantum chemistry simulations assisted by automatisation algorithms, scaled on the requested High Performance Computing facility. These methods aim at providing atomic-level structural, dynamic and energetic information of the physicochemical processes occurring on the grain surfaces to shed light on how prebiotic molecules are formed in the Universe.