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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
Project Status Completed (Fiscal Year 1992)
Budget Amount *help
¥9,400,000 (Direct Cost: ¥9,400,000)
Fiscal Year 1992: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1991: ¥3,200,000 (Direct Cost: ¥3,200,000)
Fiscal Year 1990: ¥5,000,000 (Direct Cost: ¥5,000,000)
KeywordsMolecular Engineering / Molecular Design / Molecular Ensemble Design / Computer Simulation / 分子工業 / 計算機シミュレ-ション
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.

Report

(4 results)
  • 1992 Annual Research Report   Final Research Report Summary
  • 1991 Annual Research Report
  • 1990 Annual Research Report
  • Research Products

    (38 results)

All Other

All Publications (38 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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [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
    • Related Report
      1992 Final Research Report Summary
  • [Publications] 小宮山 宏: "CVD成長膜としてのクラスターとその付着確率 _-A1C1_3とNH_3からのCVDによるAIN合成の例" 表面. 30. 1016-1021 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] N. Wada: "Effect of Surfactant on the Phase Transition of N-Alkylacrylamide Gels" Langmuir. 9. 46-49 (1993)

    • Related Report
      1992 Annual Research Report
  • [Publications] H.Nakatsuji: "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorptions of OaDtDtレ2aCtDtレon an Ag Surface" J.Chem.Phys.,.

    • Related Report
      1992 Annual Research Report
  • [Publications] M.Ohba: "Effects of Molecular Conformation on the Packing Density in the Liquid State.3." J.Phys.Chem.96. 5129-5133 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] T.Fueno: "Electronic Structure and the Unimolecular reactions of Imine Peroxide HNCO" Theor.Chim.Acta(Berl.). 82. 299-308 (1992)

    • Related Report
      1992 Annual Research Report
  • [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)

    • Related Report
      1992 Annual Research Report
  • [Publications] Koichiro Nakanishi: "Structure and Dynamics of Solutions" Elsevier, 35 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] 中西 浩一郎: "新しい水の科学と利用技術" サイエンス・フォーラム, 8 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] T.Nishimura: "Calculation of Vapour‐Liquid Equilibria of Lennard‐Jones Binary Systems by the Gibbs Ensemble Monte Carlo Simulation" Molecular Simulation. 8. 297-304 (1992)

    • Related Report
      1991 Annual Research Report
  • [Publications] N.Nakatsuji: "Description of Two‐ and Many‐Electron Processes by the SAC‐CI Method" Chem. Phys. Letters. 177. 331-337 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] K.Yokoyama: "Computational Studies of the Isomerization Pathways of Isocyanic Acid HNCO" Bull.Chem.Soc.Jpn.64. 2230-2235 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] Y.Mori: "Rate Constant for CO Insertion in the hydroformylation of Ethene on Rh/SiO_2 as Determined by Pulse Surface Reaction Rate Analysis" Catalysis Letters. 10. 165-170 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] M.Ohba: "Effects of Molecular Conformation on the Packing Density in Liquid State.2.Effects of Attractive Forces" J.Phys.Chem.95. 1399-1402 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] 島田 雅文: "レ-ザ-光の収束を応用した微小試料の温度伝導率測定法の開発" 日本機会学会論文集. 57B. 1091-1096 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] 中西 浩一郎: "第4版実験化学講座4「熱・圧力」" 丸善株式会社, 26 (1992)

    • Related Report
      1991 Annual Research Report
  • [Publications] 中井 浩巳: "季刊化学総説、No.13、「無機量子化学」" 学会誌刊行センタ-, 21 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] Masaaki Takamiya and Koichiro Nakanishi: "Densityーfunctional approach to twoーdimensional classical fluids" Molecular Physics. 70. 767-781 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] E.Sada: "Effects of histidine residues on adsorption equilibrium of peptide antibodies" Journal of Immunological Methos. 130. 33-37 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] H.Nakatsuji and M.Ehara: "Collisionーinduced absorption spectra of CsXe system studied by SACーCI theory" Chem.Phys.Letter. 172. 261-264 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] H.Nomura,S.Koda and F.Hattori: "Viscosity of Aqueous Solutions of Polysaccharides and Their Carboxylate Derivatives" J.Appl.Polymer Sci.41. 2959-2969 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] T.Fueno: "Apporoximately Projected UHF MollerーI" Chem.Phys.Lett.167. 291-297 (1990)

    • Related Report
      1990 Annual Research Report
  • [Publications] T.Fueno: "Computational Study of the Isomerizations and Fragmentations of the Singlet and Triplet CH_2CH_2NH Diradicals" Bull.Chem.Soc.Jpn.63. 901-912 (1990)

    • Related Report
      1990 Annual Research Report

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Published: 1990-04-01   Modified: 2016-04-21  

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