Ab Initio Molecular Dynamics Study of Prebiotic Production Processes of Organic Compounds at Meteorite Impacts on Ocean
Ab Initio Molecular Dynamics Study of Prebiotic Production Processes of Organic Compounds at Meteorite Impacts on Ocean
复制标题
陨石撞击海洋有机化合物产生前生元过程的从头算分子动力学研究
DOI：
10.1002/jcc.25606
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发表时间：
2019
影响因子：
3
通讯作者：
and S. Tanaka
中科院分区：
文献类型：
--
作者：
K. Shimamura;F. Shimojo;A. Nakano;and S. Tanaka
最近关于生物前物质合成的实验表明，晚期重轰炸期间含铁陨石对海洋的影响提供了丰富的与生物分子相关的有机化合物，如氨基酸和核碱基。然而，产生这些化合物的一系列化学反应的分子机制还没有很好地理解。本研究采用从头算分子动力学结合多尺度冲击技术，模拟了由CO_2、H_2O和金属铁板组成的模型体系在陨石撞击下的冲击压缩状态，阐明了可能的基元反应过程直至有机化合物的生成。这些反应不仅包括类似于在许多行星工艺中被称为重要烃合成的费-托工艺的途径，而且还包括导致产生羧酸的那些途径。同时还发现，CO2和H2O生成的碳酸氢根离子以一定形式参与了这些基元反应过程。这些发现将加深对陨石撞击事件中可能发生的各种化学反应的理解。© 2018威利期刊股份有限公司
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 byab initiomolecular 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 CO2and 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. © 2018 Wiley Periodicals, Inc.