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Ab initio molecular dynamics study of meteorite impact-induced production of essential reductive molecules of life

Research Project

Project/Area Number 16K17782
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Biological physics/Chemical physics/Soft matter physics
Research InstitutionKobe University

Principal Investigator

Shimamura Kohei  神戸大学, システム情報学研究科, 助教 (60772647)

Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Keywords第一原理分子動力学法 / 隕石の海洋衝突シミュレーション / 還元的炭素・窒素源分子生成 / 生命の起源 / 後期重爆撃期 / 鉄隕石による還元作用 / 衝撃波シミュレーション / 隕石の海洋衝突 / 還元的窒素・炭素源分子生成機構 / アンモニア生成機構 / 原初地球 / 生物物理 / 計算物理
Outline of Final Research Achievements

We have investigated the iron-bearing meteorite impact-induced production processes of reductive molecules such as ammonia, carboxylic acid, and hydrocarbons, which are precursors of amino acids, from nitrogen, carbon dioxide, and water by means of ab initio molecular dynamics simulations. It has been elucidated that ammonia was produced from nitrogen in a large amount by the different three atomic mechanisms during shock compression. On the other hand, bicarbonate formed from carbon dioxide played an important role in production of the hydrocarbon and carboxylic acid because the by-products at its formation became the former materials, and itself did the latter material. In the expansion process after compression, although it is a qualitative result, we have obtained a suggestion that even under standard condition, these reductive molecules remain in water.

Academic Significance and Societal Importance of the Research Achievements

現生命は全てアミノ酸を主として構成されている。化石検証から生命誕生は38億年前と見積られているが多数の鉄隕石が飛来したと思われる後期重爆撃期の終焉時期でもあり、当時を模擬した実験でアミノ酸の生成が確認されたため、生命の起源との深い関わりが示唆されていた。我々の原子論的手法に基づくミクロな視点からの調査は観測が困難な隕石衝突時に起こっている化学反応の一つ一つを明らかにした。全容を明らかにしたとは言えずアミノ酸を持続的に生成し得る機構を発見出来なかったものの当時の過酷な酸化的環境を生命の住みやすい還元的なものに塗り替える重要な役割を隕石衝突が担った可能性を示すデータを得ることができたと考えている。

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (13 results)

All 2019 2018 2017 2016 Other

All Int'l Joint Research (3 results) Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 3 results,  Open Access: 1 results,  Acknowledgement Compliant: 2 results) Presentation (6 results) (of which Int'l Joint Research: 2 results,  Invited: 2 results)

  • [Int'l Joint Research] University of Southern California(米国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] University of Southern California(米国)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] University of Southern California(米国)

    • Related Report
      2016 Research-status Report
  • [Journal Article] Ab Initio Molecular Dynamics Study of Prebiotic Production Processes of Organic Compounds at Meteorite Impacts on Ocean2019

    • Author(s)
      K. Shimamura, F. Shimojo, A. Nakano, and S. Tanaka
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 349-359

    • DOI

      10.1002/jcc.25606

    • NAID

      120006734928

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 最近の研究から「非平衡不規則系における化学反応の理解に向けた第一原理分子動力学手法の開発」2017

    • Author(s)
      島村孝平,下條冬樹,中野愛一郎
    • Journal Title

      分子シミュレーション研究会会誌「アンサンブル」

      Volume: 19 Pages: 123-129

    • Related Report
      2017 Research-status Report
  • [Journal Article] Meteorite impacts on ancient oceans opened up multiple NH3 production pathways2017

    • Author(s)
      Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, and Shigenori Tanaka
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 印刷中 Issue: 18 Pages: 11655-11667

    • DOI

      10.1039/c7cp00870h

    • NAID

      120006318803

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Meteorite Impact-Induced Rapid NH3 Production on Early Earth: Ab Initio Molecular Dynamics Simulation2016

    • Author(s)
      K. Shimamura, F. Shimojo, A. Nakano, S. Tanaka
    • Journal Title

      Sci. Rep.

      Volume: 6 Issue: 1 Pages: 38953-38953

    • DOI

      10.1038/srep38953

    • NAID

      120005950966

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] Application of Machine Learning to Molecular Simulation2019

    • Author(s)
      Kohei Shimamura
    • Organizer
      The 3rd Joint Symposium between Kobe University - University of Southern California
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational Attempts for Grasping Essences of Life on Earth2018

    • Author(s)
      Kohei Shimamura
    • Organizer
      The 2nd Joint Symposium between Kobe University - University of Southern California
    • Related Report
      2017 Research-status Report
  • [Presentation] 原初地球の酸化的大気下における 還元的生体分子生成過程の 第一原理的研究2017

    • Author(s)
      島村孝平
    • Organizer
      宇宙生命計算科学連携拠点第3回ワークショップ
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] Application of ab initio molecular dynamics simulation to investigate the origin of life2017

    • Author(s)
      Kohei Shimamura
    • Organizer
      International Workshop 'Development of next-generation quantum material research platform' (Next QUMAT2017)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 衝撃波誘起の鉄表面における高速なアンモニア生成2016

    • Author(s)
      島村孝平,下條冬樹,Aiichiro Nakano,田中成典
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート
    • Related Report
      2016 Research-status Report
  • [Presentation] 原初地球における隕石の海洋衝突に起因したアンモニア生成反応過程の第一原理分子動力学シミュレーション2016

    • Author(s)
      島村孝平,下條冬樹,Aiichiro Nakano,田中成典
    • Organizer
      第57回高圧討論会
    • Place of Presentation
      筑波大学大学会館
    • Related Report
      2016 Research-status Report

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Published: 2016-04-21   Modified: 2022-02-21  

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