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2002 Fiscal Year Final Research Report Summary

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
KeywordsFREE-ENERGY GRADIENT METHOD / QM / MM-MD METHOD / FREE-ENERGY PERTURBATION / FREE-ENERGY SURFACE / MOLECULAR DYNAMICS / MICRO-ENTROPY EFFECT / STRUCTURE OPTIMIZATION / TEMPERATURE-PRESSURE EFFECT
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.

  • Research Products

    (6 results)

All Other

All Publications (6 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
  • [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
  • [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
  • [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
  • [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
  • [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

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Published: 2004-04-14  

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