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Quantum Chemical Determination of the Complex Organic Molecules Formation in the Interstellar Medium

Publicly Offered Research

Project AreaNext Generation Astrochemistry: Reconstruction of the Science Based on Fundamental Molecular Processes
Project/Area Number 21H05416
Research Category

Grant-in-Aid for Transformative Research Areas (A)

Allocation TypeSingle-year Grants
Review Section Transformative Research Areas, Section (II)
Research InstitutionHokkaido University

Principal Investigator

Sameera W.M.C.  北海道大学, 低温科学研究所, 外国人客員研究員 (90791278)

Project Period (FY) 2021-09-10 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2022: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2021: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywordsquantum chemistry / radical reactions / organic molecules / interstellar medium / Radicals on ice surfaces / Binding energy / Reaction mechanisms / DFT / QM/MM / MC-AFIR / Radicals / Mechanisms / Quantum Chemistry / Computational Chemistry / Quantum Tunneling
Outline of Research at the Start

Complex organic molecules (COM) have been detected in the interstellar medium (ISM). However, their origin is unknown. The fundamental building blocks of the COMs may be formed on cosmic icy dust grains in the ISM at low temperatures (e.g., 10 K), where small radical species play a crucial role. However, quantitative mechanistic details of radical adsorption, diffusion, and chemical reactions are not fully established and treated as a “black box” in the astrochemical models. Therefore, quantum chemical determination of the radical processes on icy grains become critical.

Outline of Annual Research Achievements

The origin of the complex organic molecules (COMs) in the interstellar medium (ISM) is not well established. Radicals formed on interstellar dust grains play a vital role in the formation of COMs. However, behavior radicals and ions on ice dust grains are not fully rationalized. To overcome this limitation, we use quantum chemistry to study the behavior of radicals on interstellar ice.
We have explored the radical reactions on ices; CH3SH + H and CH3OH + OH. Computed reaction paths of the radical reactions on ice explained the experimentally observed products, where quantum tunneling plays a key role in achieving the reactions at low temperatures. Present studies give important mechanistic insights into the COMs formation in the ISM.

Research Progress Status

令和4年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和4年度が最終年度であるため、記入しない。

Report

(2 results)
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • Research Products

    (18 results)

All 2023 2022 2021 Other

All Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results,  Open Access: 4 results) Presentation (11 results) (of which Int'l Joint Research: 11 results,  Invited: 2 results) Book (2 results) Remarks (1 results)

  • [Journal Article] A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice2023

    • Author(s)
      W. M. C. Sameera, A. P. Jayaweera, A. Ishibashi, H. Hidaka, Y. Oba, N. Watanabe
    • Journal Title

      Faraday Discuss.

      Volume: - Pages: 508-518

    • DOI

      10.1039/d3fd00033h

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Surface Reaction of Methyl Mercaptan (CH<sub>3</sub>SH) with Hydrogen Atoms on Amorphous Solid Water2023

    • Author(s)
      Nguyen Thanh、Oba Yasuhiro、Sameera W. M. C.、Furuya Kenji、Kouchi Akira、Watanabe Naoki
    • Journal Title

      The Astrophysical Journal

      Volume: 944 Issue: 2 Pages: 219-219

    • DOI

      10.3847/1538-4357/acafde

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Modelling the radical chemistry on ice surfaces: an integrated quantum chemical and experimental approach2022

    • Author(s)
      W. M. C. Sameera, B. Senevirathne, T. Nguyen, Y. Oba, A. Ishibashi, M. Tsuge, H. Hidaka, N. Watanabe
    • Journal Title

      Front. Astron. Space Sci.

      Volume: 9 Pages: 1-7

    • DOI

      10.3389/fspas.2022.890161

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Successive H-atom Addition to Solid OCS on Compact Amorphous Solid Water2021

    • Author(s)
      Nguyen Thanh、Oba Yasuhiro、Sameera W. M. C.、Kouchi Akira、Watanabe Naoki
    • Journal Title

      The Astrophysical Journal

      Volume: 922 Issue: 2 Pages: 146-146

    • DOI

      10.3847/1538-4357/ac2238

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] OH radical on ice: photodesorption and reactivity from quantum chemical calculations2023

    • Author(s)
      W. M. C. Sameera, A. Miyazaki, A. Ishibashi, H. Hidaka, Y. Nakai, N. Watanabe
    • Organizer
      Symposium on Next Generation Astrochemistry
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Radical binding and radical reactions on interstellar ices: a combined experimental and quantum chemical study Asia Pacific Conference of Theoretical and Computational Chemistry2023

    • Author(s)
      W. M. C. Sameera, T. Nguyen, A. Ishibashi, B. Senevirathne, Y. Oba, H. Hidaka, N. Watanabe
    • Organizer
      APATCC-10, Vietnam
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Radical processes on interstellar ices: a combined experimental and quantum chemical study2023

    • Author(s)
      W. M. C. Sameera
    • Organizer
      Symposium on Next Generation Astrochemistry
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum chemical modelling of the radical chemistry on ice surfaces2022

    • Author(s)
      W. M. C. Sameera
    • Organizer
      Sapporo-Colombo-Gothenburg Astrochemistry meeting 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] PyQM/MM for subtractive QM/MM calculations with the AMOEBA09 polarisable force field2022

    • Author(s)
      P. V. G. M. Rathnayake, W. M. C. Sameera, N. Watanabe
    • Organizer
      CECAM Virtual Winter School for Computational Chemistry
    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum chemical determination of the complex organic molecules formation in the interstellar medium2021

    • Author(s)
      W. M. C. Sameera
    • Organizer
      Next Generation Astrochemistry Symposium
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum chemical modelling of chemical reactions2021

    • Author(s)
      W. M. C. Sameera
    • Organizer
      The 10th annual science research sessions, The South Eastern University of Sri Lanka
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] PyQMMM for modelling chemical processes in the interstellar medium2021

    • Author(s)
      P. V. G. M. Rathnayake, W. M. C. Sameera, N. Watanabe
    • Organizer
      Workshop on Interstellar Matter 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Detection of photodesorption OH radicals from H2O ice surface by visible light2021

    • Author(s)
      A. Miyazaki, N. Watanabe, W. M. C. Sameera, Y. Nakai, M. Tsuge, T. Hama, H. Hidaka, A. Kouchi
    • Organizer
      Workshop on Interstellar Matter 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] A new electrochemical property of ice: negative charge transport triggered by reactions of surface OH radicals with electrons2021

    • Author(s)
      K. Kitajima, Y. Nakai, W. M. C. Sameera, M. Tsuge, A. Miyazaki, H. Hidaka, A. Kouchi, N. Watanabe
    • Organizer
      Workshop on Interstellar Matter 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Radical species on interstellar ices: a quantum chemical study2021

    • Author(s)
      W. M. C. Sameera, A. Miyazaki, K. Kitajima, N. Watanabe
    • Organizer
      The 15th annual meeting for Japan Society for Molecular Science 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Book] Transition Metal Catalyzed Cross-coupling and Nitrogen Reduction Reactions: Lessons from Computational Studies2022

    • Author(s)
      W. M. C. Sameera, Y. Takeda, Y. Ohki
    • Publisher
      Elsevier Publishing
    • Related Report
      2021 Annual Research Report
  • [Book] Elsevier Publishing2022

    • Author(s)
      W. M. C. Sameera, Y. Sumiya, B. B. Skjelstad, S. Maeda
    • Publisher
      Automated Mechanism Discovery, Comprehensive Computational Chemistry
    • Related Report
      2021 Annual Research Report
  • [Remarks] Astrophysical Chemistry /Ice& Planetary Science

    • URL

      http://www.lowtem.hokudai.ac.jp/astro/index.html

    • Related Report
      2021 Annual Research Report

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Published: 2021-10-22   Modified: 2023-12-25  

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