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Towards new mathematical tools for understanding chemical reaction networks

Research Project

Project/Area Number 18K18723
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Review Section Medium-sized Section 12:Analysis, applied mathematics, and related fields
Research InstitutionChubu University

Principal Investigator

Arai Zin  中部大学, 創発学術院, 教授 (80362432)

Project Period (FY) 2018-06-29 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2020: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2019: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2018: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords反応経路網 / 同変モース理論 / コンレイ指数 / 計算トポロジー / グラフ理論
Outline of Final Research Achievements

We have developed a mathematical framework for visualizing and realizing quantum chemical reaction networks. Following our recent work to reduce a dimension of a set of reference structures along the intrinsic reaction coordinate by a classical multidimensional scaling approach, we proposed the method to project on-the-fly trajectories into a reduced-dimension subspace determined by the network. By extending the equivariant Morse theory, we have also developed an equivariant version of the Conley index theory for dynamical systems with a group action. It is then applied to the study of complex dynamical systems and used to prove the topological properties of the Julia set of the quadratic map and the Henon map.

Academic Significance and Societal Importance of the Research Achievements

これまで,研究者の経験と直観によっていた,量子化学計算の可視化に対して,数理的に明確な方法によるアプローチが確立された.これにより,詳細な反応軌道のデータを,化学的にも数学的にも自然にグラフ内に埋め込むことができるようになり,反応自体のより深い理解に繋がるものと期待できる.同変コンレイ指数理論を展開して複素力学系に応用した成果についていうと,この結果は,複素力学系に限定したものではなく,群作用がある力学系に対して一般的に適用できると期待され,対称性のある力学系の分岐理論など,将来のさらなる応用に繋がる可能性を持っている.

Report

(6 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (12 results)

All 2023 2022 2021 2020 2019 2018 Other

All Journal Article (2 results) (of which Peer Reviewed: 2 results) Presentation (8 results) (of which Int'l Joint Research: 2 results,  Invited: 4 results) Remarks (2 results)

  • [Journal Article] Visualization of the Dynamics Effect: Projection of on-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network2020

    • Author(s)
      Tsutsumi Takuro, Ono Yuriko, Arai Zin, Taketsugu Tetsuya
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 16 Issue: 7 Pages: 4029-4037

    • DOI

      10.1021/acs.jctc.0c00018

    • NAID

      120007044513

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] A visualization of the intrinsic reaction coordinate and global reaction route map by classical multidimensional scaling2018

    • Author(s)
      Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 14 Issue: 8 Pages: 4263-4270

    • DOI

      10.1021/acs.jctc.8b00176

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Presentation] On the disconnectedness of the Julia set of the Henon map2023

    • Author(s)
      Zin Arai
    • Organizer
      Atelier franco-japonais sur Real and Complex Dynamics of Henon’s map
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] The Conley index and the topological dimension of hyperbolic Julia sets2023

    • Author(s)
      Zin Arai
    • Organizer
      Ergodic Theory, Dyamical Systems, and Climate Sciences
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] On the disconnectedness of the Julia set of the Henon map2022

    • Author(s)
      Zin Arai
    • Organizer
      複素力学系と関連分野
    • Related Report
      2022 Annual Research Report
  • [Presentation] On the disconnectedness of the Julia set of the Henon map2022

    • Author(s)
      Zin Arai
    • Organizer
      ランダム力学系・非自励力学系研究の展望:理論と応用
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Moduli of stability on the first bifurcation curve of the Henon map2022

    • Author(s)
      Zin Arai
    • Organizer
      RIMS Symposium Recent Developments in Dynamical Systems and their Application
    • Related Report
      2022 Annual Research Report
  • [Presentation] Moduli of stability on the first bifurcation curve of the Henon map2021

    • Author(s)
      Zin Arai
    • Organizer
      RIMS Symposium: Recent Developments in Dynamical Systems and their Application
    • Related Report
      2021 Research-status Report
  • [Presentation] On the gradient structure of chemical reactions2019

    • Author(s)
      荒井迅
    • Organizer
      RIMS研究集会:力学系・新たな理論と応用に向けて
    • Related Report
      2019 Research-status Report
  • [Presentation] 化学反応経路網の幾何学的理解に向けて2018

    • Author(s)
      荒井迅
    • Organizer
      日本応用数理学会2018年度年会
    • Related Report
      2018 Research-status Report
    • Invited
  • [Remarks] Web pape of Zin Arai

    • URL

      http://www.isc.chubu.ac.jp/zin_arai/

    • Related Report
      2020 Research-status Report
  • [Remarks] Web Page of Zin ARAI

    • URL

      http://www.isc.chubu.ac.jp/zin_arai/

    • Related Report
      2019 Research-status Report

URL: 

Published: 2018-07-25   Modified: 2024-01-30  

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