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1992 Fiscal Year Final Research Report Summary

New Development of Molecular-based Chemical Engineering

Research Project

Project/Area Number 02303013
Research Category

Grant-in-Aid for Co-operative Research (A)

Allocation TypeSingle-year Grants
Research Field 化学工学
Research InstitutionKyoto University

Principal Investigator

NAKANISHI Koichiro  Kyoto University,Department of Engineering,Professor, 工学部, 教授 (80025890)

Co-Investigator(Kenkyū-buntansha) FUENO Takayuki  Osaka University,Department of Engineering Science,Professor, 基礎工学部, 教授 (60029387)
HATTORI Tadashi  Nagoya University,Department of Engineering,Associate Professor, 工学部, 助教授 (50023172)
NOMURA Hiroyasu  Nagoya University,Department of Engineering,Professor, 工学部, 教授 (50023081)
NAKATSUJI Hiroshi  Kyoto University,Department of Engineering,Professor, 工学部, 教授 (90026211)
SADA Eizo  Kyoto University,Department of Engineering,Professor, 工学部, 教授 (60023024)
Project Period (FY) 1990 – 1992
KeywordsMolecular Engineering / Molecular Design / Molecular Ensemble Design / Computer Simulation
Research Abstract

The aim of this research is a systematization on the application of molecular-based technique to various fields of chemical engineering at present time and in future. Since this assignment is broad and of somewhat abstract nature, actual procedure of the investigations of each participant is to re-organize his own studies into a system of molecular-based approach. During the past three years in which the present study has been performed, there was a large current of innovation for the national graduate schools in the field of engineering education and research. With this movement, new Departments called "Molecular Chemical Engineering" have been established even in major universities. We are proud of our earlier prediction to such a trend by proposing the present project. The results of the present co-operative study may be summarized as below: (1) Quantum chemical calculations and molecular simulation, especially on surface-molecule interactions, chemical reaction path, equation of states and related thermodynamic quantities, (2) Physical properties and phase equilibria, especially on vapor-liquid equilibria and thermal conductivity, (3) High functionality materials such as ceramics and polymers, and (4) other related topics such as CVD, molecular catalysis, etc. They are fully described in our research report.

  • Research Products

    (16 results)

All Other

All Publications (16 results)

  • [Publications] A.Kido: "Can the¨van der Waals loop¨vanish?" Chem.Phys.Lett.199. 403-407 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Wada: "Effect of Surfactant on the Phase Transition of N-Alkylacrylamide Gels" Langmuir. 9. 46-49 (1993)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakatsuji: "Dipped Adcluster Study For Molecular and Dissociative Chemisorptions of O_2 on an Ag Surface" J.Chem.phys.,.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Ohba: "Effects of Molecular Conformation on the Packing Density in the Liquid State.3." J.Phys.Chem.96. 5129-5133 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Fueno: "Electronics Structure and the Unimolecular reactions of Imine Peroxide HNCO" Theor.Chim.Acta(Berl.). 82. 299-308 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Nishimura: "Calculation of Vapor-liquid Equilibria of Lennard-Jones Binary systems by the Gibbs Ensemble Monte Carlo Simulation" Molecular simulation. 8. 297-304 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nakanishi: "Structure and Dynamics of Solutions" Elsevier, 35 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakatsuji: ""Metal-Ligand Interactions;From Atoms,to Clusters,to Surfaces"" D.Reidel Publishing Company, 35 (1992)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A. Kido, O. Kitao and K. Nakanishi: "Can the "van der Waals loop"vanish?" Chem. Phys. Lett.199. 403-407 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Nishimura and K. Nakanishi: "Calculation of vapor-liquid equilibria of Lennard-Jones binary systems by the Gibbs ensemble Monte Carlo simulation" Molec. Simulation. 8. 297-304 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] N. Wada, Y. Kajima, Y. Yagi, H. Inomata and S. Saito: "Effect of Surfactant on the Phase Transition of N-Alkylacrylamide Gels" Langmuir. 9. 46-49 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Nakatsuji and H. Nakai: "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorptions of O_2 on an Ag Surface" J. Chem. Phys.98. 2423-2436 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Ohba, F. Kawaizumi and H. Nomura: "Effects of Molecular Conformation on the Packing Density in the Liquid State. 3. Partial Molar Volume Differences of Cis and Trans Conformers at Infinite Dilution" J. Phys. Chem.96. 5129-5133 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Fueno, K. Yokoyama and S. Takane: "Electronic Structure and Unimolecular Reactions of Imine Peroxide HNOO" Theor. Chim. Acta.82. 299-308 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Nakanishi: Elsevier. "Structure and Dynamics of Solutions," H. Ohtaki and H. Yamadera ed., 58-82,95-104 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Nakatsuji, H. Nakai and M. Hada: D. Reidel Publishing Company. Metal-Ligand Interactions : From Atoms, to Clusters, to Surfaces, 251-285 (1992)

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 1994-03-24  

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