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Theoretical study on elementary reaction process of interstellar molecules using quantum chemistry and molecular dynamics methods

Research Project

Project/Area Number 16K05307
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Astronomy
Research InstitutionToyo University

Principal Investigator

TASHIRO Motomichi  東洋大学, 理工学部, 教授 (10447914)

Project Period (FY) 2016-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords計算化学 / 理論化学 / 星間分子 / 化学反応素過程 / 原子物理 / 量子化学 / 分子動力学 / 原子分子物理
Outline of Final Research Achievements

We attempted to apply theoretical chemistry method to phenomena in the field of astronomy and astrophysics. The first target is the chemical elementary processes related to the formation of molecules on the surface of interstellar dust, because the elementary processes of relatively large interstellar organic molecules have attracted much attention both observationally and theoretically. Another target of this project is the prediction of experimental results from a theoretical chemical standpoint for non-accelerator particle physics experiments using atomic and molecular ultra-precision spectroscopy. In this study, we performed electronic structure calculations for the process of de-excitation from the electronically excited state of an atom to the ground state by the emission of a photon and a neutrino pair, and predicted the spectra to be obtained in future experiments.

Academic Significance and Societal Importance of the Research Achievements

1つ目の研究対象は星間塵表面での分子生成に関わる反応素過程である。宇宙空間での化学反応を通じて複雑な有機分子、特に生命の起源に関連する分子が生成される可能性があり、関連する観測や実験などの研究が近年注目を集めている。本研究はどのようにして星間空間で単純な原子や分子からより複雑な分子が形成されるか、という過程に対する基礎的な知見を与えようとするものである。もう一つの対象は、超精密分光を用いた素粒子物理実験の実験結果の予測である。このような実験は我々の宇宙の物質・反物質の非対称性などを解明する上で重要な役割を果たすと考えられているが、本研究では実験スペクトル予測に必要な原子遷移の計算を行った。

Report

(6 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (16 results)

All 2021 2019 2018 2017 2016 Other

All Int'l Joint Research (3 results) Journal Article (9 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 9 results,  Open Access: 2 results,  Acknowledgement Compliant: 2 results) Presentation (4 results) (of which Int'l Joint Research: 2 results,  Invited: 1 results)

  • [Int'l Joint Research] マルメ大学(スウェーデン)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] マルメ大学(スウェーデン)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] マルメ大学(スウェーデン)

    • Related Report
      2017 Research-status Report
  • [Journal Article] De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network2021

    • Author(s)
      Motomichi Tashiro Yutaka Imamura Michio Katouda
    • Journal Title

      Journal of Computational Chemistry

      Volume: 42 Issue: 3 Pages: 136143-136143

    • DOI

      10.1002/jcc.26441

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Macro-coherent radiative emission of neutrino pair between parity-even atomic states2019

    • Author(s)
      M. Tashiro, B. P. Das, J. Ekman, P. Jonsson, N. Sasao, M. Yoshimura
    • Journal Title

      European Physical Journal C

      Volume: 79 Issue: 11 Pages: 907-907

    • DOI

      10.1140/epjc/s10052-019-7430-z

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hueckel theory2018

    • Author(s)
      Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
    • Journal Title

      Chemical Physics Letters

      Volume: 707 Pages: 44-48

    • DOI

      10.1016/j.cplett.2018.07.023

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells2018

    • Author(s)
      Shimazaki Tomomi、Tashiro Motomichi、Nakajima Takahito
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 21 Pages: 14846-14854

    • DOI

      10.1039/c7cp08125a

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Inversion of Optical Activity in the Synthesis of Mercury Sulfide Nanoparticles: Role of Ligand Coordination2018

    • Author(s)
      Kuno Jumpei、Imamura Yutaka、Katouda Michio、Tashiro Motomichi、Kawai Tsuyoshi、Nakashima Takuya
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 57 Issue: 37 Pages: 12022-12026

    • DOI

      10.1002/anie.201807191

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere2017

    • Author(s)
      Kushida Soh、Oki Osamu、Saito Hitoshi、Kuwabara Junpei、Kanbara Takaki、Tashiro Motomichi、Katouda Michio、Imamura Yutaka、Yamamoto Yohei
    • Journal Title

      Journal of Physical Chemistry Letters

      Volume: 8 Issue: 18 Pages: 4580-4586

    • DOI

      10.1021/acs.jpclett.7b02102

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics2017

    • Author(s)
      Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 121 Issue: 51 Pages: 28275-28286

    • DOI

      10.1021/acs.jpcc.7b08446

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials2016

    • Author(s)
      I. Hisaki, S. Nakagawa, N. Ikenaka, Y. Imamura, M. Katouda, M. Tashiro, H. Tsuchida, T. Ogoshi, H. Sato, N. Tohnai, M. Miyata
    • Journal Title

      Journal of American Chemical Society

      Volume: 印刷中 Issue: 20 Pages: 6617-6628

    • DOI

      10.1021/jacs.6b02968

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility2016

    • Author(s)
      Yoshiki Shimata, Marina Ide, Motomichi Tashiro, Michio Katouda, Yutaka Imamura, Akinori Saeki
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 120 Issue: 32 Pages: 17887-17897

    • DOI

      10.1021/acs.jpcc.6b04827

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] 光学活性を持つ有機小分子のde novo設計2021

    • Author(s)
      田代基慶
    • Organizer
      計算科学研究センター・ナノテクノロジープラットフォーム事業 合同ワークショップ
    • Related Report
      2020 Annual Research Report
  • [Presentation] Radiative emission of neutrino pair from atoms and molecules: theoretical estimation of emission spectra2019

    • Author(s)
      Motomichi TASHIRO
    • Organizer
      XV INTERNATIONAL WORKSHOP ON QUANTUM REACTIVE SCATTERING (QRS2019 workshop)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 有機半導体界面での電荷分離過程に関する理論的研究2018

    • Author(s)
      田代基慶、島崎智実
    • Organizer
      分子科学討論会2018
    • Related Report
      2018 Research-status Report
  • [Presentation] Theoretical Investigation of Charge Separation and Recombination in PCBM/PCPDTBT Interface2017

    • Author(s)
      Motomichi TASHIRO, Michio Katouda, and Yutaka Imamura
    • Organizer
      International Conference Asia-Pacific Hybrid and Organic Photovoltaics (AP-HOPV17)
    • Place of Presentation
      神奈川県横浜市横浜国際平和会議場
    • Year and Date
      2017-02-03
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research

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Published: 2016-04-21   Modified: 2022-01-27  

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