• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Direct Ab initio MD Study on Photo-induced Reactions in Interstellar Space

Publicly Offered Research

Project AreaNext Generation Astrochemistry: Reconstruction of the Science Based on Fundamental Molecular Processes
Project/Area Number 21H05415
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

田地川 浩人  北海道大学, 工学研究院, 助教 (10207045)

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)
Keywords宇宙分子進化 / クラスター / 衝突反応 / 反応ダイナミクス / イオン化反応 / 電子捕捉反応 / 氷表面 / 温度効果 / 宇宙線誘起反応 / 光イオン化反応 / 表面効果 / 宇宙線イオン化反応 / 光DNA損傷
Outline of Research at the Start

宇宙空間での化学反応は、光や宇宙線照射によって引き起こされる場合が多い。本研究では、ダイレクト・アブイニシオ分子動力学法を用いて、宇宙空間での光化学反応ダイナミクスの解明を行い、宇宙における「分子から生命への進化のメカニズム」を明らかにすることを目的とする。具体的な反応系として、(1)宇宙の氷の表面に吸着した分子への光照射効果、および、(2) 宇宙空間の分子クラスターの光反応ダイナミクスについての理論解明を行う。さらに、光イオン化状態の反応へ拡張する。これらの研究の遂行により、宇宙空間での反応の解明を行い、宇宙空間における分子進化のメカニズムを解明する。

Outline of Annual Research Achievements

宇宙空間での化学反応は、光や宇宙線照射によって引き起こされる場合が多い。本研究では、ダイレクト・アブイニシオ分子動力学(AIMD)法を用いて、宇宙空間での光化学反応ダイナミクスの解明を行い、宇宙における「分子から生命への進化のメカニズム」を明らかにすることを目的とする。具体的な反応系として、 (1) 宇宙空間の分子クラスターの光反応ダイナミクスについての理論解明,および、(2)宇宙の氷の表面に吸着した分子への光照射効果の解明を行う.本年度は、以下の2テーマについて詳細な計算を行った。
(1) 一酸化炭素(CO)-水クラスターの光反応の解明:星間分子雲の氷は,水クラスターとCOから構成されている。本研究では、星間分子雲中の氷微粒子への光照射効果を理論的に研究した。CO-H2Oクラスターとして,CO分子と水分子1-4個からなる錯体をモデルクラスターとし, ダイレクトAIMD法を用いて光イオン化後の反応ダイナミクスを追尾した.イオン化後,水クラスター内でプロトン移動を起こすが,COと反応はしなかった.しかしながら,クラスターを振動励起させることにより,COと水分子由来のOHが反応し,活性なCO-OHラジカルが生成することが分かった.これは,クラスターの振動励起が反応を促進することを示唆している.
(2)宇宙の氷表面への紫外線照射効果:星間分子雲中の氷表面へ紫外線照射すると水素原子が表面から放出される。しかしながら,そのメカニズムは分かってなかった。本研究では、氷表面から放出する水素原子の運動エネルギーをクラスターモデルによって研究した。計算の結果、氷表面から生成する水素原子の運動エネルギーとして3種類あることがわかった。これらは, (a)直接脱離するタイプ,(b)衝突後脱離するタイプ,および(c)水素原子交換反応脱離するタイプの3つの起源があることを明らかにした。

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

    (36 results)

All 2023 2022 2021 Other

All Int'l Joint Research (2 results) Journal Article (19 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 19 results,  Open Access: 9 results) Presentation (14 results) (of which Int'l Joint Research: 6 results) Remarks (1 results)

  • [Int'l Joint Research] Linkoping University(スウェーデン)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Linkoping University(スウェーデン)

    • Related Report
      2021 Annual Research Report
  • [Journal Article] C-C Bond Formation Reaction Catalyzed by a Lithium Atom: Benzene-to-Biphenyl Coupling2023

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      ACS Omega

      Volume: 8 Issue: 11 Pages: 10600-10606

    • DOI

      10.1021/acsomega.3c00520

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Reaction Dynamics of NO+ with Water Clusters2022

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 126 Issue: 1 Pages: 119-124

    • DOI

      10.1021/acs.jpca.1c09461

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Formation Mechanism of Odd- and Even-Numbered Hydrogen Cluster Cations Using the Direct Ab Initio Molecular Dynamics Approach2022

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 126 Issue: 44 Pages: 8225-8232

    • DOI

      10.1021/acs.jpca.2c06355

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Intracluster Reaction Dynamics of Ionized Micro-Hydrated Hydrogen Peroxide (H2O2): A Direct Ab Initio Molecular Dynamics Study2022

    • Author(s)
      Yamasaki Shuhei、Tachikawa Hiroto
    • Journal Title

      ACS Omega

      Volume: 7 Issue: 38 Pages: 33866-33872

    • DOI

      10.1021/acsomega.2c02730

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Hydrogen Storage Mechanism in Sodium-Based Graphene Nanoflakes: A Density Functional Theory Study2022

    • Author(s)
      Tachikawa Hiroto、Yi Heewon、Iyama Tetsuji、Yamasaki Shuhei、Azumi Kazuhisa
    • Journal Title

      Hydrogen

      Volume: 3 Issue: 1 Pages: 43-52

    • DOI

      10.3390/hydrogen3010003

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Structures and electronic states of trimer radical cations of coronene: DFT-ESR simulation study2022

    • Author(s)
      Tachikawa Hiroto、Lund Anders
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 24 Issue: 17 Pages: 10318-10324

    • DOI

      10.1039/d1cp04638a

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Effect of curvature on the mono-methylation of carbon belt surfaces using density functional theory2022

    • Author(s)
      Kawabata Hiroshi、Tachikawa Hiroto
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 61 Issue: 6 Pages: 061005-061005

    • DOI

      10.35848/1347-4065/ac6643

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dissociation mechanism of a C60-Li+ complex by microscopic hydration: density functional theory study2022

    • Author(s)
      Kawabata Hiroshi、Tachikawa Hiroto
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 61 Issue: 7 Pages: 071004-071004

    • DOI

      10.35848/1347-4065/ac78b0

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of curvature on the activation energy of monomethylation of carbon belts: a DFT study2022

    • Author(s)
      Kawabata Hiroshi、Tachikawa Hiroto
    • Journal Title

      Applied Physics Express

      Volume: 15 Issue: 10 Pages: 101001-101001

    • DOI

      10.35848/1882-0786/ac8d4a

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reactions of Graphene Nano-Flakes in Materials Chemistry and Astrophysics2022

    • Author(s)
      Tachikawa Hiroto、Iyama Tetsuji
    • Journal Title

      Physchem

      Volume: 2 Issue: 2 Pages: 145-162

    • DOI

      10.3390/physchem2020011

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Reaction mechanism of an intracluster SN2 reaction induced by electron capture2022

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 24 Issue: 6 Pages: 3941-3950

    • DOI

      10.1039/d1cp04697g

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrogen Storages Based on Graphene Nano-Flakes: Density Functional Theory Approach2022

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      C

      Volume: 8 Issue: 3 Pages: 36-36

    • DOI

      10.3390/c8030036

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster2021

    • Author(s)
      Hashimoto Yu、Saito Kohei、Takayanagi Toshiyuki、Tachikawa Hiroto
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 31 Pages: 16958-16965

    • DOI

      10.1039/d1cp02379a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer2021

    • Author(s)
      Takada Tomoya、Tachikawa Hiroto
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 54 Issue: 14 Pages: 145103-145103

    • DOI

      10.1088/1361-6455/ac170b

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reactions of Photoionization-Induced CO-H2O Cluster: Direct Ab Initio Molecular Dynamics Study2021

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      ACS Omega

      Volume: 6 Issue: 25 Pages: 16688-16695

    • DOI

      10.1021/acsomega.1c02612

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Formation of Hydrogen Peroxide from O-(H2O)n Clusters2021

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 125 Issue: 21 Pages: 4598-4605

    • DOI

      10.1021/acs.jpca.1c02883

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Design of a Reversible Hydrogen Storage Device Composed of the Graphene Nanoflake-Magnesium-H2 System2021

    • Author(s)
      Tachikawa Hiroto、Izumi Yoshiki、Iyama Tetsuji、Azumi Kazuhisa
    • Journal Title

      ACS Omega

      Volume: 6 Issue: 11 Pages: 7778-7785

    • DOI

      10.1021/acsomega.1c00243

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Solvatochromism of 4-(diethylamino)-4’-nitroazobenzene: explanation based on CNDO/S calculation results2021

    • Author(s)
      Takada Tomoya、Tachikawa Hiroto
    • Journal Title

      Journal of Computer Aided Chemistry

      Volume: 22 Issue: 0 Pages: 8-16

    • DOI

      10.2751/jcac.22.8

    • NAID

      130008129611

    • ISSN
      1345-8647
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Hydration effects on proton transfer reactions in the catalytic triad Ser-His-Glu2021

    • Author(s)
      Tachikawa Hiroto、Iyama Tetsuji
    • Journal Title

      Chemical Physics

      Volume: 540 Pages: 111003-111003

    • DOI

      10.1016/j.chemphys.2020.111003

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Presentation] Molecular design of high density hydrogen storage devices: A DFT approach2023

    • Author(s)
      Hiroto Tachikawa , Tetsuji Iyama, Hiroshi Kawabata
    • Organizer
      15th International Symposium on Advanced Plasma Science and its Applications for Nitrides and Nanomaterials
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical study on curvature of carbon materials and efficiency of radical addition reactions2023

    • Author(s)
      Hiroshi Kawabata, Tetsuji Iyama, Hiroto Tachikawa
    • Organizer
      15th International Symposium on Advanced Plasma Science and its Applications for Nitrides and Nanomaterials
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory (DFT) Study on the Organic Radical-Functionalized Graphene2023

    • Author(s)
      Shigeaki Abe, Sirus Safaee, Ikuya Watanabe and Hiroto Tachikawa
    • Organizer
      15th International Symposium on Advanced Plasma Science and its Applications for Nitrides and Nanomaterials
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 金属ドープ・グラフェンへの水素吸着機構の理論解明2022

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第17回酸化グラフェンシンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] 金属ドープグラフェンによる水素貯蔵メカニズム:理論的研究2022

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第49回 有機典型元素化学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Hydrogen Storage Mechanism in the Graphene Nanoflake-Lithium-H2 System2022

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama, Hiroshi Kawabata
    • Organizer
      35th International Microprocesses and Nanotechnology Conference
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Effect of Curvature on Radical Addition of Carbon Belt Surface using DFT2022

    • Author(s)
      Hiroshi Kawabata, Tetsuji Iyama,  Hiroto Tachikawa
    • Organizer
      35th International Microprocesses and Nanotechnology Conference
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of Organic Radical-Functionalized Graphene: Density Functional Theory (DFT) Study2022

    • Author(s)
      Shigeaki Abe, Ikuya Watanabe and Hiroto Tachikawa
    • Organizer
      35th International Microprocesses and Nanotechnology Conference
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 4-(ジエチルアミノ)-ニトロアゾベンゼンのソルバトクロミズム:CNDO/S法およびDFT法による解釈2022

    • Author(s)
      高田知哉、田地川 浩人
    • Organizer
      日本化学会第102春季年会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 金属ドープグラフェンナノフレークの水素貯蔵メカニズム2021

    • Author(s)
      泉善貴, 田地川浩人, 安住和久
    • Organizer
      化学系学協会北海道支部2021年冬季研究発表会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 微視的な水によるフラーレン表面にドープしたLi+イオンの不活化2021

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      第15回酸化グラフェンシンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] リチウムをドープしたグラフェンの水素貯蔵メカニズムの理論解明2021

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第15回酸化グラフェンシンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] シリンドリカルフラーレン表面のラジカル付加反応の位置依存性2021

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      第16回酸化グラフェンシンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] グラフェン上への水素吸着の分子軌道計算2021

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第16回酸化グラフェンシンポジウム
    • Related Report
      2021 Annual Research Report
  • [Remarks] 田地川浩人(Hiroto Tachikawa)

    • URL

      https://www.eng.hokudai.ac.jp/labo/elemat/tachikawa/index.htm

    • Related Report
      2021 Annual Research Report

URL: 

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

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi