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MOLECULAR DYNAMICS STUDY ON REAGENT DENSITY DEPENDENCE AND TEMPERATURE-PRESSURE EFFECT IN SOLUTION CHEMICAL REACTIONS

Research Project

Project/Area Number 13440176
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionNAGOYA UNIVERSITY

Principal Investigator

NAGAOKA Masataka  NAGOYA UNIVERSITY GRADUATE SCHOOL OF HUMAN INFORMATICS, PROFESSOR, 大学院・人間情報学研究科, 教授 (50201679)

Project Period (FY) 2001 – 2002
Project Status Completed (Fiscal Year 2002)
Budget Amount *help
¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2002: ¥900,000 (Direct Cost: ¥900,000)
KeywordsFREE-ENERGY GRADIENT METHOD / QM / MM-MD METHOD / FREE-ENERGY PERTURBATION / FREE-ENERGY SURFACE / MOLECULAR DYNAMICS / MICRO-ENTROPY EFFECT / STRUCTURE OPTIMIZATION / TEMPERATURE-PRESSURE EFFECT / ハイブリッドQM / 分子軌道法 / メンシュトキン反応 / 微視的エントロピー / 自由エネルギー面 / 遷移状態構造 / 化学反応経路
Research Abstract

(1) Combining Monte Carlo method, Molecular Dynamics method and the statistical perturbation method, the force fields on the free energy hypersurface were calculated for several interesting chemically reacting systems in solution.
(2) The numerical algorythm of stochastic partial differential equation that the head investigator completed in 2001, was coded to develop a program to solve a simultaneous equations of motion for a quantum-classical mixed reacting system.
(3) We have clarified the microscopic reaction dynamics in solution, especially for Menshutkin reaction, and explained some typical characteristics by calculating the free energy profile along the intrinsic reaction coordinate, which was executed by the free energy gradient method.
(4) At the end of the research term, several results with respect to the free energy profiles for several chemical reactions in solution, were published in a few important meetings, e.g., the annual meetings of Japan Chemical Society. Further, they were collected and published as several research articles as described in the following section, i.e., 11 REFERENCE.

Report

(3 results)
  • 2002 Annual Research Report   Final Research Report Summary
  • 2001 Annual Research Report
  • Research Products

    (12 results)

All Other

All Publications (12 results)

  • [Publications] M.Nagaoka, et al.: "Kramers-Fokker-Planck Equation for Polyatomic Molecules"Journal of Chemical Physics. 117・12. 5594-5606 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Nagaoka, et al.: "Toward Quantum Chemodynamics in Condensed Phase via Stochastic Quantization Method"Recent Advances in Quantum Monte Calro Methods II. 254-278 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Nagaoka, et al.: "Structure Optimization by the Free Energy Gradient Method II Illustration by Ammonia-Water Molecule Pair in Aqueous Solution"Journal of Chemical Physics. (投稿中).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Nagaoka, T.Okamoto and Y.Maruyama: "Kramers-Fokker-Planck Equation for Polyatomic Molecules"Journal of Chemical Physics. 117-12. 5594-5606 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Nagaoka and K.Suenobu: "Toward Quantum Chemodynamics in Condensed Phase via Stochastic Quantization Method"Recent Advances in Quantum Monte Calro Methods. 2. 254-278 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Y.Nagae, Y.Oishi, N.Naruse and M.Nagaoka: "Structure Optimization by the Free Energy Gradient Method II: Illustration by Ammonia-Water Molecule Pair in Aqueous Solution"Journal of Chemical Physics. submitted.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Nagaoka, et al.: "Kramers-Fokker-Planck Equation for Polyatomic Molecules"Journal of Chemical Physics. 117・12. 5594-5606 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Nagaoka, et al.: "Toward Quantum Chemodynamics in Condensed Phase via Stochastic Quantization Method"Recent Advances in Quantum Monte Calro Methods II. 254-278 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Isao Okazaki, et al.: "On Vibrational Cooling upon Photodissociation of Carbonmonoxymyoglobin and its Microscopic Mechanism from the Viewpoint of Vibrational Modes of Heme"Chem. Phys. Lett.. 337. 151-157 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Yoichi Yamaguchi, et al.: "Theoretical Prediction of Proton Chemical Shift in Supercritical Water using Gas-phase Approximation"Chem. Phys. Lett.. 348. 129-136 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Hajime Hirao, et al.: "Transition-state Optimization by the Free Energy Gradient Method : Application to Aqueous-phase Menshutkin Reaction between Ammonia and Methyl Chloride"Chem. Phys. Lett.. 348. 350-356 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Masataka Nagaoka, et al.: "Advances in Quantum Monte Carlo Method"World Scientific. (2002)

    • Related Report
      2001 Annual Research Report

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Published: 2002-04-01   Modified: 2016-04-21  

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