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Exploiting weak interactions in apolar ices: New pathways to interstellar complex organ ic molecules

Research Project

Project/Area Number 22KF0103
Project/Area Number (Other) 22F22013 (2022)
Research Category

Grant-in-Aid for JSPS Fellows

Allocation TypeMulti-year Fund (2023)
Single-year Grants (2022)
Section外国
Review Section Basic Section 16010:Astronomy-related
Research InstitutionThe University of Tokyo

Principal Investigator

相川 祐理 (2023)  東京大学, 大学院理学系研究科(理学部), 教授 (40324909)

Co-Investigator(Kenkyū-buntansha) MOLPECERES DE DI GERMAN  東京大学, 大学院理学系研究科(理学部), 外国人特別研究員
Host Researcher 相川 祐理 (2022)  東京大学, 大学院理学系研究科(理学部), 教授 (40324909)
Foreign Research Fellow MOLPECERES DE DIEGO GERMAN  東京大学, 理学(系)研究科(研究院), 外国人特別研究員
Project Period (FY) 2023-03-08 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 2023: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2022: ¥800,000 (Direct Cost: ¥800,000)
Keywordsアストロケミストリー / 量子化学計算
Outline of Research at the Start

The chemistry of molecular clouds, the regions of space where stars are born, is still poorly known. The main hypotheses rely on reactions of radicals that are present in dust grains, and specifically on icy grain mantles. The chemical composition of these ices varies with time, and yet, the vast majority of studies are devoted to water ice. In this project, we will shed light in the role of the chemical composition of the ices in the chemical evolution of molecular clouds. For that, we will computationally explore physical processes occurring in alternative ice surfaces, such as CO or CO2.

Outline of Annual Research Achievements

星間氷で最も存在度が高い分子はH2Oである.しかし分子雲コアや原始惑星系円盤のような比較的高密度かつ低温な領域では氷表面にCOが多く存在すると考えられる.CO氷表面での化学反応効率はH2O氷とは異なると予想されるが,その相互作用の弱さ故にモデル化が難しく研究例が限られている.
そこで本研究では,まずCO氷モデル作成を行った.DFT計算において複数の関数を用いたベンチマークテストを行い,非結晶および結晶状態のCO氷におけるCO吸着エネルギーを求めた.その結果ωB97M-Vが計算に適した関数であること,吸着エネルギーは200-1600 Kと幅広い値をとることがわかった.
次に,COクラスタおよびH2Oクラスタ表面において有機分子生成の材料となるラジカルの吸着エネルギーを計算し,CO氷とH2O氷表面での吸着エネルギーの比を求めた.この結果を分子雲コアにおける気相-固相の化学反応ネットワークモデルに取り入れることで,氷表面組成によって有機分子生成効率がどのように変化するかと調べた.すなわち,ネットワークモデルにおいて氷表面のCO被覆度に応じてラジカル等の吸着エネルギーや拡散率を変えたモデルと,従来のようにこれらの値を変化させないモデルを計算し比較した.その結果,CO氷の存在によって有機分子の存在度が増加することを示した.
また,星間氷表面でのCO+OH --> CO2 + Hの反応について量子化学計算を行った.この反応は従来,H2O氷表面を用いた室内実験の結果から効率よく起こると考えられてきたが,CO氷表面では反応経路上のバリアを超えるためにエネルギーを与える必要があることが分かった.またH2O氷表面でも従来考えられていなかった素反応が関与していることが分かった.
さらに,H2O氷やNH3氷表面でのC原子の拡散速度および化学反応についても研究を行った.

Report

(2 results)
  • 2023 Annual Research Report
  • 2022 Annual Research Report
  • Research Products

    (16 results)

All 2023 2022 Other

All Int'l Joint Research (4 results) Journal Article (7 results) (of which Int'l Joint Research: 7 results,  Peer Reviewed: 7 results,  Open Access: 5 results) Presentation (5 results) (of which Int'l Joint Research: 3 results,  Invited: 2 results)

  • [Int'l Joint Research] Leiden University(オランダ)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] University of Stuttgart(ドイツ)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] University of Stuttgart(ドイツ)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Centro de Astrobiologia (CSIC, INTA)/Instituto de Estructura de la Materia(スペイン)

    • Related Report
      2022 Annual Research Report
  • [Journal Article] Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices2023

    • Author(s)
      Ferrari Brian C., Molpeceres German, Kastner Johannes, Aikawa Yuri, van Hemert Marc, Meyer Jorg、Lamberts Thanja
    • Journal Title

      ACS Earth and Space Chemistry

      Volume: 7 Issue: 7 Pages: 1423-1432

    • DOI

      10.1021/acsearthspacechem.3c00086

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Cracking the puzzle of CO<sub>2</sub> formation on interstellar ices2023

    • Author(s)
      Molpeceres G., Enrique-Romero J., Aikawa Y.
    • Journal Title

      Astronomy &amp; Astrophysics

      Volume: 677 Pages: A39-A39

    • DOI

      10.1051/0004-6361/202347097

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Gas-phase C60Hn+q (n= 0-4, q= 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures2023

    • Author(s)
      Oliveira Ricardo R., Molpeceres German, Montserrat Ricardo, Fantuzzi Felipe, Rocha Alexandre B., Kastner Johannes
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 25 Issue: 37 Pages: 25746-25760

    • DOI

      10.1039/d3cp03254j

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Surface diffusion of carbon atoms as a driver of interstellar organic chemistry2023

    • Author(s)
      Tsuge Masashi, Molpeceres German, Aikawa Yuri, Watanabe Naoki
    • Journal Title

      Nature Astronomy

      Volume: 7 Issue: 11 Pages: 1351-1358

    • DOI

      10.1038/s41550-023-02071-0

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials2023

    • Author(s)
      Molpeceres G.、Zaverkin V.、Furuya K.、Aikawa Y.、Kastner J.
    • Journal Title

      Astronomy & Astrophysics

      Volume: 673 Pages: A51-A51

    • DOI

      10.1051/0004-6361/202346073

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Processing of hydroxylamine, NH2OH, an important prebiotic precursor, on interstellar ices2023

    • Author(s)
      Molpeceres German, Rivilla Victor M, Furuya Kenji, Kastner Johannes, Mate Belen, Aikawa Yuri
    • Journal Title

      Monthly Notices of the Royal Astronomical Society

      Volume: 521 Issue: 4 Pages: 6061-6074

    • DOI

      10.1093/mnras/stad892

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] The reactivity of pyridine in cold interstellar environments: The reaction of pyridine with the CN radical2022

    • Author(s)
      Heitkamper Juliane, Suchaneck Sarah, Garcia de la Concepcion Juan, Kastner Johannes, Molpeceres German
    • Journal Title

      Frontiers in Astronomy and Space Sciences

      Volume: 9

    • DOI

      10.3389/fspas.2022.1020635

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] Cracking the Puzzle of Interstellar CO2 formation2023

    • Author(s)
      German Molpeceres
    • Organizer
      Astrochemistry “get-together” workshop
    • Related Report
      2023 Annual Research Report
  • [Presentation] Spectroscopic Simulations of Hydrogenated Fullerenes.2023

    • Author(s)
      German Molpeceres
    • Organizer
      Asian Workshop on Molecular Spectroscopy
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Cracking the Puzzle of Interstellar CO2 formation2023

    • Author(s)
      German Molpeceres
    • Organizer
      Workshop on Interstellar Matter
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The Prevalence of NH2OH on Interstellar Ices2022

    • Author(s)
      German Molpeceres
    • Organizer
      Computational Astrobiology
    • Related Report
      2022 Annual Research Report
  • [Presentation] Physical Processes on Interstellar Apolar Ices2022

    • Author(s)
      German Molpeceres
    • Organizer
      Next Generation Astrochemistry
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited

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Published: 2022-09-29   Modified: 2024-12-25  

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