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Real-time reaction dynamics of micro-solvated clusters by direct ab initio MD method

Research Project

Project/Area Number 21K04973
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, 准教授 (10207045)

Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2023: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2022: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2021: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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 / イオン解離 / 光イオン化反応 / 宇宙分子進化 / DNA損傷 / 光劣化 / 電子移動 / 溶媒効果
Outline of Research at the Start

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する。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。

Outline of Final Research Achievements

Chemical reaction rates are greatly affected by the surrounding solvent. Microscopic solvation clusters are clusters of molecules surrounded by a small number of solvent molecules, and can be regarded as nanoscale solutions in which the solvent around the solute is partially cut out. In this research project, the direct ab-initio molecular dynamics (AIMD) method was applied to the theoretical elucidation of reaction dynamics in microscopic solvation clusters. In particular, we theoretically predicted the effect of microscopic solvation by tracking the reaction after light irradiation in real time. The results revealed that the reaction mechanism is greatly affected by microscopic solvation.

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する。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)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • Research Products

    (45 results)

All 2024 2023 2022 2021 Other

All Int'l Joint Research (4 results) Journal Article (21 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 21 results,  Open Access: 9 results) Presentation (18 results) (of which Int'l Joint Research: 9 results) Remarks (2 results)

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

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] Linkoping University(スウェーデン)

    • Related Report
      2022 Research-status Report
  • [Int'l Joint Research] Bristol University(英国)

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

    • Related Report
      2021 Research-status Report
  • [Journal Article] Mechanism of ionic dissociation of HCl in the smallest water clusters2024

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 26 Issue: 4 Pages: 3623-3631

    • DOI

      10.1039/d3cp05715a

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional theory study on the interaction of C<sub>60</sub> fullerene with PCBM2023

    • Author(s)
      Abe Shigeaki、Tachikawa Hiroto、Iyama Tetsuji、Safaee Sirus、Nesabi Mahdis、Valanezhad Alireza、Watanabe Ikuya
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 63 Issue: 1 Pages: 01SP31-01SP31

    • DOI

      10.35848/1347-4065/ad0305

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [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
      2023 Annual Research Report 2022 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Aluminum-Doping Effects on the Electronic States of Graphene Nanoflake: Diffusion and Hydrogen Storage Mechanism2023

    • Author(s)
      Tachikawa Hiroto、Izumi Yoshiki、Iyama Tetsuji、Abe Shigeaki、Watanabe Ikuya
    • Journal Title

      Nanomaterials

      Volume: 13 Issue: 14 Pages: 2046-2046

    • DOI

      10.3390/nano13142046

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theoretical study of the relationship between the electronic structure of carbon nanotube surface and its hydrogenation sites2023

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

      Applied Physics Express

      Volume: 16 Issue: 6 Pages: 061006-061006

    • DOI

      10.35848/1882-0786/acddcb

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of nanocarbon surface curvature on interactions with lithium and its ion2023

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

      Applied Physics Express

      Volume: 16 Issue: 11 Pages: 111001-111001

    • DOI

      10.35848/1882-0786/ad0794

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [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 Research-status Report 2021 Research-status 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 Research-status 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 Research-status 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 Research-status Report 2021 Research-status 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 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [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 Research-status 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 Research-status Report
    • Peer Reviewed
  • [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
      2021 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status Report
    • Peer Reviewed
  • [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 Research-status Report
    • Peer Reviewed
  • [Presentation] Theoretical-molecular design of high density hydrogen strage devices: A DFT approach2024

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama, Hiroshi Kawabata
    • Organizer
      16th International Symposium on Advanced Plasma Science and its Applications for Nitrides and Nanomaterials
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] リチウムをドープしたグラフェンの水素吸着機構の理論解明2023

    • Author(s)
      川畑 弘, 井山 哲二, 田地川 浩人
    • Organizer
      第66回放射線化学討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Theoretical design of high density hydrogen storage devices: A DFT approach2023

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama, Hiroshi Kawabata
    • Organizer
      The 9th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Relationship between curvature and functionalization of carbon belts2023

    • Author(s)
      Hiroshi Kawabata, Tetsuji Iyama, Hiroto Tachikawa
    • Organizer
      The 9th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status Report
    • Int'l Joint Research
  • [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 Research-status Report
  • [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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status 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 Research-status Report
  • [Remarks] 田地川浩人(Hiroto Tachikawa) 研究成果

    • URL

      https://ionics.eng.hokudai.ac.jp/tachikawa.html

    • Related Report
      2023 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 Research-status Report

URL: 

Published: 2021-04-28   Modified: 2025-01-30  

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