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Direct Ab-initio Molecular Dynamics (MD) Study on the Ionization and Electron Capture Dynamics of Micro-solvated Clusters

Research Project

Project/Area Number 18K05021
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionHokkaido University

Principal Investigator

Tachikawa Hiroto  北海道大学, 工学研究院, 助教 (10207045)

Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2019: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2018: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords理論反応設計 / 理論分子設計 / 電子捕捉反応 / 光誘起反応 / 媒質効果 / プロトン移動 / 実時間 / 反応追尾 / 光イオン化反応 / DNA損傷 / 電子脱離 / 光劣化 / 放射性セシウム / 光イオン化 / 分子設計 / 反応設計 / 一分子デバイス / 宇宙化学 / クラスター / 宇宙分子進化
Outline of Final Research Achievements

The reaction dynamics of micro-solvated molecules and clusters have been investigated by means of direct ab initio molecular dynamics (AIMD) method. The purposes of this study are to elucidate the dominant factor on the mechanism in the micro-solvated clusters and the effects of micro-solvation on the product reaction channels. The reaction systems used in the present study were water clusters, hydrated biphenyl molecule, and DNA base pair. It was found that the micro-solvation enhances efficiently the proton transfer reactions following the ionization and photo-irradiation.

Academic Significance and Societal Importance of the Research Achievements

微視的溶媒和クラスターは、分子が少数の溶媒分子に取り囲まれた集合体であり、いわばナノスケールの溶液といえる。最近、クラスターの大きさを選別した実験が可能となってきている。これに対し、理論的なアプローチは、有力な方法論が無いため極めて少ない。本研究で開発するダイレクト・アブイニシオ分子動力学法は、純理論的にクラスターの反応を追尾する有力な計算方法である。本研究課題では、この計算法を発展させるとともに、微視的溶媒和クラスター内での光化学反応を理論的に研究した。これにより、新しい反応を設計することが可能となり、新規の薬品、および電子材料の開発への発展が期待される。

Report

(4 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (58 results)

All 2021 2020 2019 2018 Other

All Int'l Joint Research (4 results) Journal Article (21 results) (of which Peer Reviewed: 21 results,  Open Access: 6 results) Presentation (29 results) (of which Int'l Joint Research: 10 results) Remarks (4 results)

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

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Bristol University(英国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Bristol University(英国)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] Linkoping University(スウェーデン)

    • Related Report
      2019 Research-status Report
  • [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
      2020 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
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces2020

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

      The Journal of Physical Chemistry A

      Volume: 124 Issue: 41 Pages: 8421-8428

    • DOI

      10.1021/acs.jpca.0c07109

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Proton Transfer Reaction Rates in Phenol-Ammonia Cluster Cation2020

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

      The Journal of Physical Chemistry A

      Volume: 124 Issue: 39 Pages: 7893-7900

    • DOI

      10.1021/acs.jpca.0c05688

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Proton Transfer vs Complex Formation Channels in Ionized Formic Acid Dimer: A Direct Ab Initio Molecular Dynamics Study2020

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 124 Issue: 16 Pages: 3048-3054

    • DOI

      10.1021/acs.jpca.0c01729

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Intramolecular Reactions in Ionized Ammonia Clusters: A Direct Ab Initio Molecular Dynamics Study2020

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 124 Issue: 10 Pages: 1903-1910

    • DOI

      10.1021/acs.jpca.9b11122

    • Related Report
      2020 Annual Research Report 2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Local Structures and Electronic States of C-S-H-Sodium-H2O Interface: NMR and DFT Studies2020

    • Author(s)
      Hiroto Tachikawa, Kazuko Haga, Sadayuki Watanabe, Kazuo Yamada
    • Journal Title

      J. Phys. Chem. C

      Volume: 124 Issue: 10 Pages: 5672-5680

    • DOI

      10.1021/acs.jpcc.9b11302

    • Related Report
      2020 Annual Research Report 2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Mechanism of Li storage on graphene nanoflakes: Density functional theory study2020

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      Surface Science

      Volume: 691 Pages: 121489-121489

    • DOI

      10.1016/j.susc.2019.121489

    • Related Report
      2020 Annual Research Report 2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] A density functional theory study on the carbon defect in a graphene nano-flake surface promoting hydrogenation2020

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

      Japanese Journal of Applied Physics

      Volume: 59 Issue: 2 Pages: 025508-025508

    • DOI

      10.35848/1347-4065/ab6be3

    • Related Report
      2020 Annual Research Report 2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] 宇宙の化学反応を実時間で追う:ダイレクト・ アブイニシオ分子動力学法によるアプローチ2020

    • Author(s)
      田地川浩人
    • Journal Title

      低温科学

      Volume: 78 Pages: 141-153

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 星間分子PAHと分子,およびラジカルの 相互作用:量子化学的解明2020

    • Author(s)
      福澄孝博、田地川浩人
    • Journal Title

      低温科学

      Volume: 78 Pages: 155-164

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 宇宙の化学反応を実時間で追う:ダイレクト・アブイニシオ分子動力学法によるアプローチ2020

    • Author(s)
      田地川 浩人
    • Journal Title

      低温科学

      Volume: 78 Pages: 141-154

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] 星間分子 PAH と分子,およびラジカルの相互作用:量子化学的解明2020

    • Author(s)
      福澄 孝博,田地川 浩人
    • Journal Title

      低温科学

      Volume: 78 Pages: 155-164

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Mechanism of Hydrogen Storage in the Graphene Nanoflake:Lithium-H2 System2019

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

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 14 Pages: 8709-8716

    • DOI

      10.1021/acs.jpcc.9b01152

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Molecular orbital studies of the initial process of gallium oxide chemical vapor deposition: micro-hydrolysis of triethylgallium2019

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

      Japanese Journal of Applied Physics

      Volume: 58 Issue: 6 Pages: 061010-061010

    • DOI

      10.7567/1347-4065/ab2227

    • NAID

      210000156046

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Additions of fluorine atoms to the surfaces of graphene Nanoflakes:A density functional theory study2019

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

      Solid State Sciences

      Volume: 97 Pages: 106007-106007

    • DOI

      10.1016/j.solidstatesciences.2019.106007

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Hydrofluorination to C60 fullerene and its electronic structures in the gas phase using density functional theory study2019

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

      Japanese Journal of Applied Physics

      Volume: 58 Issue: 12 Pages: 121001-121001

    • DOI

      10.7567/1347-4065/ab509a

    • NAID

      210000157408

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Methyl radical addition to the surface of graphene nanoflakes: A density functional theory study2019

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      Surface Science

      Volume: 679 Pages: 196-201

    • DOI

      10.1016/j.susc.2018.09.013

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Water-accelerated π-Stacking Reaction in Benzene Cluster Cation2019

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

      Scientific Reports

      Volume: 9 Issue: 1 Pages: 2377-2377

    • DOI

      10.1038/s41598-019-39319-7

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Timescale of π-Stacking Formation in a Benzene Trimer Cation Formed by Ionization of the Parent Neutral Trimer: A Direct Ab Initio Molecular Dynamics Study2018

    • Author(s)
      TACHIKAWA Hiroto, MIYAZAWA Yoshiyuki, IURA Ryoshu
    • Journal Title

      ChemistrySelect

      Volume: 3 Issue: 4 Pages: 1113-1119

    • DOI

      10.1002/slct.201702663

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Jahn-Teller Effect of the Benzene Radical Cation: A Direct ab Initio Molecular Dynamics Study2018

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 122 Issue: 16 Pages: 4121-4129

    • DOI

      10.1021/acs.jpca.8b00292

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Presentation] 金属を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
      2020 Annual Research Report
  • [Presentation] Density Functional Theory (DFT) Study on the Interaction of H2 with Lithium Doped Graphene Surface2020

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama
    • Organizer
      ISPlasma 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Adsorption/Desorption of H2 to the Graphene Surface2020

    • Author(s)
      Hiroshi Kawabata, Hiroto Tachikawa
    • Organizer
      ISPlasma 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ホール捕捉によって誘起されるパイスタッキング・ジャンクションの理論設計2020

    • Author(s)
      井浦亮周, 田地川浩人
    • Organizer
      化学系学協会北海道支部2020年冬季研究発表会
    • Related Report
      2020 Annual Research Report
  • [Presentation] グラフェンナノフレークの水素貯蔵メカニズム:理論的アプローチ2020

    • Author(s)
      井山哲二, 田地川浩人
    • Organizer
      化学系学協会北海道支部2020年冬季研究発表会
    • Related Report
      2020 Annual Research Report
  • [Presentation] アルカリ金属をドープしたグラフェンナノフレークによる水素貯蔵機構の理論解明2020

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第14回酸化グラフェンシンポジウム
    • Related Report
      2020 Annual Research Report
  • [Presentation] Mechanism of Hydrogen Storage in the Graphene Nanoflake-Lithium-H2 System2020

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama
    • Organizer
      ISPlasma 2020 & IC-PLANTS 2020
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Mechanism of Adsorption/Desorption of H2 to the Graphene Surface2020

    • Author(s)
      Hiroshi Kawabata, Tetsuji Iyama, Hiroto Tachikawa
    • Organizer
      ISPlasma 2020 & IC-PLANTS 2020
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] ホール捕捉によって誘起されるパイスタッキング・ジャンクションの理論設計2020

    • Author(s)
      井浦亮周, 田地川浩人
    • Organizer
      化学系学協会北海道支部2020年冬季研究発表会
    • Related Report
      2019 Research-status Report
  • [Presentation] カーボンナノチューブ上のリチウムの拡散メカニズム:密度汎関数計算2020

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      化学系学協会北海道支部2020年冬季研究発表会
    • Related Report
      2019 Research-status Report
  • [Presentation] フッ素化グラフェンナノフレークによる水素貯蔵機構の理論解明2020

    • Author(s)
      井山哲二, 田地川浩人
    • Organizer
      化学系学協会北海道支部2020年冬季研究発表会
    • Related Report
      2019 Research-status Report
  • [Presentation] ホール捕捉によって誘起されるパイスタッキングへのヘテロ原子の効果2019

    • Author(s)
      井浦亮周, 田地川浩人, 安住和久
    • Organizer
      第9回CSJ化学フェスタ2019
    • Related Report
      2019 Research-status Report
  • [Presentation] リチウム-グラフェン系による水素貯蔵メカニズムの理論解明2019

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第33回分子シミュレーション討論会
    • Related Report
      2019 Research-status Report
  • [Presentation] Density Functional Theory (DFT) Study on the Interaction of H2 with Lithium Doped Graphene Surface2019

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama
    • Organizer
      ISPlasma 2019
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory (DFT) Study on the Mechanism of Adsorption/Desorption of H2 to the Graphene Surface2019

    • Author(s)
      Tetsuji Iyama, Hiroshi Kawabata, Hiroto Tachikawa
    • Organizer
      ISPlasma 2019
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] DNA塩基のプロトン移動を利用した実時間スイッチング素子の理論設計2019

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      化学系学協会北海道支部2019年冬季研究発表会
    • Related Report
      2018 Research-status Report
  • [Presentation] リチウムをドープしたグラフェン・ナノフレークの水素貯蔵メカニズム・理論的アプローチ2019

    • Author(s)
      井山哲二, 田地川浩人
    • Organizer
      化学系学協会北海道支部2019年冬季研究発表会
    • Related Report
      2018 Research-status Report
  • [Presentation] 宇宙氷表面に吸着した分子ダイマーの光イオン化ダイナミクス:ダイレクト・アプイニシオMD法によるアプローチ2019

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      化学系学協会北海道支部2019年冬季研究発表会
    • Related Report
      2018 Research-status Report
  • [Presentation] ベンゼンクラスターのホール捕捉によって誘起されるパイスタッキング・ダイ2019

    • Author(s)
      井浦亮周, 田地川浩人
    • Organizer
      化学系学協会北海道支部2019年冬季研究発表会
    • Related Report
      2018 Research-status Report
  • [Presentation] Theoretical Study on Adsorption/Desorption of Hydrogen Molecule to the Surface of Graphene Nanoflakes2018

    • Author(s)
      Hiroshi Kawabata, Hiroto Tachikawa
    • Organizer
      International Microprocesses and Nanotechnology Conference
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of High-performance π-Stacking Materials2018

    • Author(s)
      Ryoshu Iura, Hiroto Tachikawa
    • Organizer
      International Microprocesses and Nanotechnology Conference
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] グラフェン表面のリチウム原子(またはフッ素原子)への水素吸着に関する理論的研究2018

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第41回フッ素化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] ホール捕捉によって誘起されるパイスタッキングの機構解明2018

    • Author(s)
      井浦亮周, 田地川浩人, 安住和久
    • Organizer
      第8回CSJ化学フェスタ2018
    • Related Report
      2018 Research-status Report
  • [Presentation] DNA塩基のプロトン移動を利用したスイッチング素子の理論設計:ダイレクト・アブイニシオMD法によるアプローチ2018

    • Author(s)
      川畑 弘, 田地川浩人
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 宇宙空間の氷表面に吸着した分子の光イオン化ダイナミクス:ダイレクト・アブイニシオMD法によるアプローチ2018

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] グラフェン表面へ吸着した金属による水素貯蔵機構の理論解明2018

    • Author(s)
      井山哲二, 田地川浩人
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] グラフェン-リチウム-水素の相互作用に関する理論的研究2018

    • Author(s)
      井山哲二, 川畑弘, 田地川浩人
    • Organizer
      第25回クロマトグラフィーシンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] Electronic States of Hydrogen Added Carbon Materials: Density Functional Theory (DFT) Study2018

    • Author(s)
      Tetsuji Iyama, Takahiro Fukuzumi, Hiroshi Kawabata, Hiroto Tachikawa
    • Organizer
      ISPlasma 2018 & IC-PLANTS 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interaction of H2 with Metal Atoms on Graphene Surface: Density Functional Theory (DFT) Study2018

    • Author(s)
      Tetsuji Iyama, Hiroto Tachikawa
    • Organizer
      ISPlasma 2018 & IC-PLANTS 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Remarks] 田地川(北大)

    • URL

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

    • Related Report
      2020 Annual Research Report
  • [Remarks] 北大 田地川 HP

    • URL

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

    • Related Report
      2019 Research-status Report
  • [Remarks] ベンゼンクラスターが超高速デバイスになることを理論予測~「クラスター分子デバイス」分野の開拓に期待~

    • URL

      https://www.hokudai.ac.jp/news/190306_pr.pdf

    • Related Report
      2018 Research-status Report
  • [Remarks] Ushering in ultrafast cluster electronics

    • URL

      https://www.global.hokudai.ac.jp/blog/ushering-in-ultrafast-cluster-electronics/

    • Related Report
      2018 Research-status Report

URL: 

Published: 2018-04-23   Modified: 2022-01-27  

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