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Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean
Author(s) -
Shimamura Kohei,
Shimojo Fuyuki,
Nakano Aiichiro,
Tanaka Shigenori
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25606
Subject(s) - meteorite , chemistry , abiogenesis , ab initio , astrobiology , molecular dynamics , computational chemistry , chemical reaction , chemical physics , organic chemistry , physics
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 CO 2 , H 2 O, 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 CO 2 and H 2 O 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. © 2018 Wiley Periodicals, Inc.