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ファジィ概念を用いた化学反応理論に関する基礎的研究

Research Project

Project/Area Number 01430002
Research Category

Grant-in-Aid for General Scientific Research (A)

Allocation TypeSingle-year Grants
Research Field 物理化学一般
Research InstitutionInstitute for Fundamental Chemistry

Principal Investigator

FUKUI Kenichi  IFC. Director, 所長 (40025739)

Co-Investigator(Kenkyū-buntansha) SMITH Colin  IFC, Researcher, 学振, 特別研究員
NAGAOKA Masataka  IFC. Researcher, 研究員 (50201679)
YAMADA Tokio  IFC. Research Director, 研究担当理事 (80025965)
COLIN Smith  基礎化学研究所, 学振, 特別研究員
Project Period (FY) 1989 – 1990
Project Status Completed (Fiscal Year 1990)
Budget Amount *help
¥33,500,000 (Direct Cost: ¥33,500,000)
Fiscal Year 1990: ¥3,000,000 (Direct Cost: ¥3,000,000)
Fiscal Year 1989: ¥30,500,000 (Direct Cost: ¥30,500,000)
KeywordsOrder Generation / Definite Sequence Molecule / Theory of Auto-catalytic Interaction / Impossibility of Decision / Origin of Life / Individuality of Natures / Speciality of Natures / Numerical Simulation
Research Abstract

Recent findings of high temperature superconductors and the remarkable development of molecular biology, both certify the important role of chemistry and show the necessity of new ideas free from previous methods. Under the circumstances, we have developed, in the present project, a number of chemical studies by taking into consideration the paradigm ; "the physical specialization of the mathematical generality, the chemical specialization of the physical generality, and the biological specialization of the chemical generality", where one should notice that there seem to be no boundary researches among them until now. As one of possibilities for the purpose, we have been studying new usages of supercomputer which is clearly a powerful tool to deal with the speciality of nature. As results, we have accomplished the following main researches ; (1) The mechanism of definite sequence polymer generation by means of the autocatalytic interaction theory, (2) Molecular dynamical studies of chemical reaction mechanism as a process in non-equilibrium state.

Report

(3 results)
  • 1990 Annual Research Report   Final Research Report Summary
  • 1989 Annual Research Report
  • Research Products

    (23 results)

All Other

All Publications (23 results)

  • [Publications] Colin Smith: "How to Find a Saddle Point" International Journal of Quantum Chemistry. 37. 773-783 (1990)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: "Molecular Electrstatic Force,Solution Electrostatic Energy and Solubility of Polar and Nonーpolar Molecules in Water" Journal of Molecular Structure(theochem). 209. 273-287 (1990)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: "Counting the Number of First Layer Solvation Layer Solvent Molecules" Journal of Molecular Structure (theochem). 184. 103-114 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: "Measuring around Molecules" Journal of Molecular Structure (theochem). 184. 343-345 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Masataka Nagaoka: "The Chemical Reaction Molecular Dynamics Method and the Dynamic Transition State:Proton Transfer Reaction in the Formーamidine and Water Solvent System" Journal of American Chemical Society. 113. 769-778 (1990)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Masataka Nagaoka: "A Heuristic Potential Function for Intramolecular and Intrasupermolecular Chemical Reactions" International Journal of Physical Chemistry.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: ""How to Find a Saddle Point"" International Journal of Quantum Chemistry. 37. 773-783 (1990)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: "Molecular Electrostatic Force, Solution Electrostatic Energy and Solubility of Polar and Non-Polar Molecules in Water"" Journal of Molecular Structure (theochem). 209. 273-287 (1990)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: ""Counting the Number of First Layer Solvation Layer Solvent Molecules"" Journal of Molecular Structure (theochem). 184. 103-114 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: ""Measuring around Molecules"" Journal of Molecular Structure (theochem). 184. 343-345 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Masataka Nagaoka: ""The Chemical Reaction Molecular Dynamics Method and the Dynamic Transition State : Proton Transfer Reaction in the Formamidine and Water Solvent System"" Journal of American Chemical Society. 113. 769-778 (1991)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Masataka Nagaoka: ""A Heuristic Potential Function for Intramolecular and Intraspermolecular Chemical Reactions" International Journal of Quantum Chemistry.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Masataka Nagaoka: ""The Relative Velocity Correlation Function Analysis and the Dynamic Transition State in the Constant Energy Scheme CRMD Simulation""

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1990 Final Research Report Summary
  • [Publications] Colin Smith: "How to Find a Saddle Point" International Journal of Quantum Chemistry. 37. 773-783 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] Colin Smith: "Molecular Electrstatic Force,Solution Electrostatic Energy and Solubility of Polar and Nonーpolar Molecules in Water" Journal of Molecular Structure (theochem). 209. 273-287 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] Colin Smith: "Counting the Number of First Layer Solvation Layer Solvent Molecules" Journal of Molecular Structure (theochem). 184. 103-114 (1989)

    • Related Report
      1990 Annual Research Report
  • [Publications] Colin Smith: "Measuring around Molecules" Journal of Molecular Structure (theochem). 184. 343-345 (1989)

    • Related Report
      1990 Annual Research Report
  • [Publications] Masataka Nagaoka: "The Chemical Reaction Molecular Dynamics Method and the Dynamic Transition State:Proton Transfer Reaction in the Formamidine and Water Solvent System" Journal of American Chemical Society. 113. 769-778 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] Masataka Nagaoka: "A Heuristic Potential Function for Intramolecular and Intrasupermolecular Chemical Reactions" International Journal of Physical Chemistry.

    • Related Report
      1990 Annual Research Report
  • [Publications] Colin,Smith: "How to Find a Saddle Point" International Journal of Quantum Chemistry.

    • Related Report
      1989 Annual Research Report
  • [Publications] Colin Smith: "Molecular Electrostatic Force,Slution Electrostatic Energy and Solubility of Polar and Non polar Molecules in Water" Journal of Molecular Structure(theochem).

    • Related Report
      1989 Annual Research Report
  • [Publications] Masataka Nagaoka: "Chemical Reaction Molecular Dynamics and Dynamic Solvent Effect" Journal of American Chemical Society.

    • Related Report
      1989 Annual Research Report
  • [Publications] Masataka Nagaoka: "Heuristic Intrasupermolecular Potential Energy Surface" Journal of Physical Chemistry.

    • Related Report
      1989 Annual Research Report

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Published: 1989-04-01   Modified: 2016-04-21  

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