Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean

Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, Shigenori Tanaka

Journal of Computational Chemistry
First published: 11 October 2018


“Recent experiments concerning prebiotic materials syntheses suggest that the iron‐bearing meteorite impacts on ocean during Late Heavy Bombardment provided abundant organic compounds associated with biomolecules such as amino acids and nucleobases. However, the molecular mechanism of a series of chemical reactions to produce such compounds is not well understood. In this study, we simulate the shock compression state of a meteorite impact for a model system composed of CO2, H2O, and metallic iron slab by ab initio molecular dynamics combined with multiscale shock technique, and clarify possible elementary reaction processes up to production of organic compounds. The reactions included not only pathways similar to the Fischer–Tropsch process known as an important hydrocarbon synthesis in many planetary processes but also those resulting in production of a carboxylic acid. It is also found that bicarbonate ions formed from CO2 and H2O participated in some forms in most of these observed elementary reaction processes. These findings would deepen the understanding of the full range of chemical reactions that could occur in the meteorite impact events. “