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A New Development of Physical Property Prediction based on the Information of Molecular Level

Research Project

Project/Area Number 05303006
Research Category

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

Allocation TypeSingle-year Grants
Research Field 化学工学一般
Research InstitutionKurashiki University of Science and the Arts (1995)
Kyoto University (1993-1994)

Principal Investigator

NAKANISHI Koichiro  Kurashiki Univ.Sci and the Arts, Professor, 産業科学技術学部, 教授 (80025890)

Co-Investigator(Kenkyū-buntansha) IRAI Yoshio  Kyushu University, Associate Professor, 工学部, 助教授 (80176528)
FUJIHARA Ichiro  Osaka Sangyo University, Professor, 教養部, 教授 (30148449)
MIYANO Yoshinori  Kurashiki Univ.Sci and the Arts, Professor, 産業科学技術学部, 教授 (80109743)
UEMATSU Masahiko  Keio University, Professor, 理工学部, 教授 (90051721)
KITAURA Kaquo  Osaka Prefectural University, Professor, 総合科学部, 教授 (30132723)
Project Period (FY) 1993 – 1995
Project Status Completed (Fiscal Year 1995)
Budget Amount *help
¥7,500,000 (Direct Cost: ¥7,500,000)
Fiscal Year 1995: ¥1,700,000 (Direct Cost: ¥1,700,000)
Fiscal Year 1994: ¥2,600,000 (Direct Cost: ¥2,600,000)
Fiscal Year 1993: ¥3,200,000 (Direct Cost: ¥3,200,000)
KeywordsPhysical Property Prediction / Molecular Simulation / Intermolecular Interaction / 拡散係数
Research Abstract

This cooperative research is a fundamental study for the re-construction of the physical property prediction (PPP) method for the materials based on the information from the molecular level. The aim of the present study has always been the examination of recent advance in PPP,recommendation of the presently available best method, and the application of molecular simulations to the calculation of model fluids. Although some solutions to such assignmentshave been achieved in several topics (e.g., diffusion coefficient, PVT relation, etc.) it is recognized that much should have to be done continuously in future to establish the PPP methods for various properties and for now high-functionality materials.

Report

(4 results)
  • 1995 Annual Research Report   Final Research Report Summary
  • 1994 Annual Research Report
  • 1993 Annual Research Report
  • Research Products

    (39 results)

All Other

All Publications (39 results)

  • [Publications] O. Kitao: "Thecretical Studies on VPI-5:Origin of the Hydrophilicity" Chem. Phys. Lott.227. 545-550 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] Y. Kataoka: "An Equation of State for the Self-Diffusion in Lennari-Jones Fluid Derived by Molecular Dynamics Simulation" Bull. Chem. Soc. Jpn.68. 152-159 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] C. Yokoyama: "Prediction of Saturated Liquid Viscosity for Some Halocarbon Refrigerants Based on the Vander Wnals Moclel" Intl. J. Thermophys.15. 567-571 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] H. Nishiumi: "Phase Behavior of the Binary Refrigerant Mixtures HCFC22-CFC12 and HCFC22-HCFC123" Fluid Phase Eqni.104. 131-143 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] T. Nitta: "Computer Simulations for Adsorption of Benzene Diluted in Supercritical Carbon Dioxide" J. Chem. Eng. Jpn.28. 31-37 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] H. Nomura: "Statistical Mechanical Theary of the Partial and Other Derivatives of Thermodynamic Quantities of Ligeid Mixtures" J. Phys. Chem.99. 12355-12362 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] 中西浩一郎(分性): "化学便覧・基礎編(改訂4版)" 丸善, 762 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] 片岡洋右: "分子動力学法とモンテカルロ法" 講談社, 190 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] O.Kitao: "Theoretical Studies on VPI-5 : Origin of the Hydrophilicity" Chem.Phys.Lett.227. 545-550 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] Y.Kataoka: "An Equation of State for the Self-Diffusion in Lennard-Jones Fluid Derived by MD-" Bull.Chem.Soc.Jpn.68. 152-159 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] C.Yokoyama: "Prediction of Saturated Liquid Viscosity for Some Halocarbon Refrigerants-" Intl.J.Thermophys.15. 567-571 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] H.Nishiumi: "Phase Behavior of Binary Refrigerant Mixtures HCFC22-CFC12 and-" Fluid Phase Equi.104. 131-143 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] T.Nitta: "Computer Simulations for Adsorption of Benzene Diluted in Supercritical -" J.Chem.Eng.Jpn.28. 31-37 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] H.Nomura: "Statistical Mechanical Theory of the Partial and Other Derivatives of -" J.Phys.Chem.99. 12355-12362 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] Koichiro Nakanishi (Co-author): Kagaku-Binran. Maruzen, 762 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] Yosuke Kataoka: Molecular Dynamics and Monte Carlo Methods. Kodansha, 190 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1995 Final Research Report Summary
  • [Publications] O. Kitao: "Theoretical Studies on VPI-5: Origin of the Hydrophilicity" Chem. Phys. Lett.227. 545-550 (1994)

    • Related Report
      1995 Annual Research Report
  • [Publications] Y. Kataoka: "An Equation of State for the Self-Dittusion Coefficient in Lennard-Jones Fluid Derived by Molecular Dynamics Simulations" Bull. Chem. Soc. Jpn.68. 152-159 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] C. Yokoyama: "Prediction of Saturated Liquid Viscosity for some Halocarbon Refrigerants based on the van der waals Model" Intl. J. Thermophys.15. 567-571 (1994)

    • Related Report
      1995 Annual Research Report
  • [Publications] H. Nishiumi: "Phase Behavior of the Binary Refrigerant Mixtures HCFC22-CFC12 and HCFC22-HCFC123" Fluid Phase Equi.104. 131-143 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] T. Nitta: "Computer Simulation for Adsorption of Benzene Diluted in Supercritical carbon Dioxide" J. Chem. Eng. Jpn.28. 31-37 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] H. Nomura: "Statistical Mechanical Theory of the Partial and Dther Derivatives of Thermodynamic Duantities of Liquid Mixtures" J. Phys. Chem.99. 12355-12362 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] 中西浩一郎: "化学便覧・基礎編(改訂4版) 日本化学会編" 丸善, 762 (1993)

    • Related Report
      1995 Annual Research Report
  • [Publications] 片岡洋在: "分子動力学法とモンテカルロ法" 講談社, 190 (1994)

    • Related Report
      1995 Annual Research Report
  • [Publications] Y.Miyano: "Equation of State calculations and Monte Carlo simulations of internal energies,compressibility factors and vapor-liquid equilibria for Lennard-Jones fluid mixtures" Fluid Phase Equilibria. 95. 1-13 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] C.Yokoyama: "Prediction of saturated liquid viscosity for some halocarbon refrigerants based on the van der Waals Model" Int.J.Thermophys.15. 567-571 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] Y.Iwai: "Monte Carlo Simulation for Chain Molecules in Supercritical Ethane" J.Chem.Phys.101. 2283-2288 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] K.Nakanishi: "Theoretical Studies of Acetonitrile-Water Mixtures/Monte Carlo Simulation" Fluid Phase Equilibria. 104. (1995)

    • Related Report
      1994 Annual Research Report
  • [Publications] H.Nishiumi: "Phase Behavior of the Binary Refrigerant Mixtures HCF22-CFC12 and HCFC22-HCFC123" Fluid Phase Equilibria. 104. (1995)

    • Related Report
      1994 Annual Research Report
  • [Publications] I.Fujihara: "Calculation of the Thermodynamic Properties of Model Mixtures by Monte Carlo Simulation" Fluid Phase Equilibria. 104. (1995)

    • Related Report
      1994 Annual Research Report
  • [Publications] 片岡 洋右: "分子動力学法とモンテカルロ法" 講談社, 179 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] 中西浩一郎: "Lennard-Jones二成分混合流体の過剰エンタルピーの温度・圧力依存性" 熱測定. 20. 2-6 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] 足達義則: "Monte Carlo Study of Local Structures in Benzene-Methanol Mixtures" Fluid Phase Equilibria. 83. 69-76 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] 田中秀樹: "Structure of Aqueous Solutions of Amphiphiles" Fluid Phase Equilibria. 83. 77-84 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] 林治尚: "A Study of Conformational Equilibria in Chain Molecules I." Molecular Simulation. 9. 401-415 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] T.Asada: "Theoretical Study on Binding Enthalpies and Populations of Isomers of Cl^-(H_2O)_n Clusters at Room Temperature" J.Phys.Chem.97. 7724-7729 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] 宮野善盛: "Equation of State for Lennard-Jones Pure Fluids Applicable in a very wide Temperature Range" Fluid Phase Equilibria. 85. 71-80 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] 中西浩一郎: "日本化学会編 改訂4版「化学便覧」基礎編" 丸善, 762 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] 野村浩康: "液体および溶液の音波物性" 名古屋大学出版会, 295 (1994)

    • Related Report
      1993 Annual Research Report

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Published: 1993-04-01   Modified: 2016-04-21  

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