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The application of the molecular dynamics simulation based one the molecular orbital calculation to the vitreous state

Research Project

Project/Area Number 13650734
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Inorganic materials/Physical properties
Research InstitutionThe University of Tokyo

Principal Investigator

INOUE Hiroyuki  The University of Tokyo, Institute of Industrial Science, Professor, 生産技術研究所, 教授 (10193608)

Project Period (FY) 2001 – 2003
Project Status Completed (Fiscal Year 2003)
Budget Amount *help
¥1,400,000 (Direct Cost: ¥1,400,000)
Fiscal Year 2003: ¥100,000 (Direct Cost: ¥100,000)
Fiscal Year 2002: ¥1,300,000 (Direct Cost: ¥1,300,000)
KeywordsMolecular Dynamics / Glass structure / Molecular Orbital / Three-body potential / SiO_2 Glass / Vibrational spectrum / Cluster calculation / Electronic state / ガラス構造モデル / 電荷移動 / 原子間ポテンシャル / SiO2ガラス / 原子間振動スペクトル / 電子状態の考慮
Research Abstract

The molecular dynamics (MD) simulation with electronic state, which was calculated by use of molecular orbital method, was produced and the vitreous state was simulation by this method.. The potential energies of the clusters were calculated using GAMESS, which is one of the programs for ab initio molecular orbital method. By decomposing the potential energies in the potential function of the atomic distance and the bond angle, the parameter of the potential function was estimated. We applied this method to SiO_2, B_2O_3 and P_2O_5 systems.
The parameters of the function of the atomic distance and bond angle could be obtained. (1)The radial distribution curves calculated from the structural models obtained from the molecular dynamics simulation using the obtained potentials and they were compared with the observed ones. (2)The vibrational spectra were calculated from the trace of the coordinates of the simulation. We also calculated radial distribution curves and vibrational spectra from the structural models based on TTAM and BKS potentials. The agreement of the radial distribution curves and vibrational modes and wavenumber, could be obtained from the structural models of our simulations. However, it is difficult to find that the potential parameters. The radial distribution curves and vibrationl frequencies calculated using the parameters be agreed with the observed ones simultaneously. The two-body potentials for B2O3 and P2O5 systems were evaluated. It was confirmed that the vitreous state using the potential parameters and that the structure models, which correspond to the crystal structure could be obtained.

Report

(4 results)
  • 2003 Annual Research Report   Final Research Report Summary
  • 2002 Annual Research Report
  • 2001 Annual Research Report
  • Research Products

    (24 results)

All 2005 2004 2003 2002 Other

All Journal Article (11 results) Publications (13 results)

  • [Journal Article] Structural Studies of PbF_2-ZnF_2-XF_3 (X=Ga, In) Glasses2005

    • Author(s)
      H.Inoue, F UTSUNO, I.YASUI, H.HABUTA, A.MAKISHIMA
    • Journal Title

      Phys. Chem. Glasses 46

      Pages: 284-292

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Structural Studies of PbF_2-ZnF_2-XF_3(X=Ga, In) Glasses2005

    • Author(s)
      H.Inoue, F.UTSUNO, I.YASUI, H.HABUTA, A.MAKISHIMA
    • Journal Title

      Phys.Chem.Glasses 46

      Pages: 284-292

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Simulation of the optical properties of Tm : ZBLAN glass. II. Energy transfer between Tm^<3+> ions under single- and dual- wavelength excitation2004

    • Author(s)
      H.INOUE, K.MORIWAKI, N.TABATA, K.SOGA, A.MAKISHIMA, Y.AKASAKA
    • Journal Title

      Journal of Non-Crystalline Solids 336

      Pages: 135-147

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Molecular Dynamics of Vitreous State by Ionic Pair Potentials2004

    • Author(s)
      H.Inoue, F UTSUNO, I.YASUI
    • Journal Title

      Journal of Non-Crystalline Solids 349

      Pages: 16-21

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Simulation of the optical properties of Tm:ZBLAN glass. II. Energy transfer between Tm^<3+> ions under single- and dual- wavelength excitation2004

    • Author(s)
      H.INOUE, K.MORIWAKI, N.TABATA, K.SOGA, A.MAKISHIMA, Y.AKASAKA
    • Journal Title

      Journal of Non-Crystalline Solids 336

      Pages: 135-147

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Theeffects of Crystal-Fields on the Optical Properties of Pr : ZBLAN glass2003

    • Author(s)
      H.Inoue, K.Soga, A.Makishima
    • Journal Title

      Journal of Non-Crystalline Solids 325

      Pages: 282-294

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] The effects of Crystal-Fields on the Optical Properties of Pr:ZBLAN glass2003

    • Author(s)
      H.Inoue, K.Soga, A.Makishima
    • Journal Title

      Journal of Non-Crystalline Solids 325

      Pages: 282-294

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Simulation of the Optical Properties of Er : ZBLAN glass2002

    • Author(s)
      H.Inoue, K.Soga, A.Makishima
    • Journal Title

      Journal of Non-Crystalline Solids 298

      Pages: 270-286

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Simulation of the Optical Properties of Tm : ZBLAN glass2002

    • Author(s)
      H.Inoue, K.Soga, A.Makishima
    • Journal Title

      Journal of Non-Crystalline Solids 306

      Pages: 17-29

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Simulation of the Optical Properties of Er:ZBLAN glass2002

    • Author(s)
      H.Inoue, K.Soga, A.Makishima
    • Journal Title

      Journal of Non-Crystalline Solids 298

      Pages: 270-286

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Simulation of the Optical Properties of Tm:ZBLAN glass2002

    • Author(s)
      H.Inoue, K.Soga, A.Makishima
    • Journal Title

      Journal of Non-Crystalline Solids 306

      Pages: 17-29

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] H.Inoue, K.Soga, A.Makishima: "Structure around the Tm3+ ion in a glass based on AlF3"Journal of Non-Crystalline Solids. 331. 58-69 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Wakabayashi, H.Inoue 他5名: "Positronium annihilation study of porosity in silica xerogels prepared by a sol-gel process"Journal of the American Ceramic Society. 86(9). 1625-1627 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Inoue, K.Soga, A.Makishima: "The effects of crystal-fields on the optical properties of Pr : ZBLAN glass"Journal of Non-Crystalline Solids. 325. 282-294 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Soga, H.Inoue 他2名: "Optical properties of new low-phonon SnF_2-PbF_2-ZnF_2 glasses"Journal of Non-Crystalline Solids. 315. 1-6 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Inoue, K.Soga, A.Makishima: "Energy transfer between Er^<3+> ions in ZBLAN glass"Physics and Chemistry of Glasses. 44(6). 422-430 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Inoue, K.Soga, A.Makishima: "Simulation of optical properties of Er : ZBLAN glass"Journal of Non-Crystalline Solids. 298(2-3). 270-286 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Inoue, K.Soga, A.Makishima: "Simulation of the optical properties of Tm : ZBLAN glass"Journal of Non-Crystalline Solids. 306(1). 17-29 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] T.KONISHI, K.SOGA, H.INOUE, A.MAKISHIMA, S.INOUE, S.NAKANO: "Synthesis and Properties of Glassy Microcavities for Morphology-Dependent Resonances through Liquid Phase Separation"Journal of American Ceramic Society. 85[5]. 1151-56 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.SOGA, J.KAGA, H.INOUE, A.MAKISHIMA: "Oprical properties of new low-phonon SnF_2-PbF_2-ZnF_2 glasses"Journal of Non-Crystalline Solids. 315. 1-6 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Soga, H.Inoue, A.Makishima: "Simulation of optical spectra of Eu3+ ion i fluorizirconate glasses by molecular dynamic simulation and point charge crystal field"Journal of Applied Physics. 89(7). 3730-3735 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Makishima, Y.Orihara, K.Soga, H.Inoue: "Preparation and optical properties of TPPS-doped metal-carboxylate glasses"Science and technology of Advanced Materials. 2. 405-410 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Inoue, K.Soga, A.Makishima: "Simulation of the optical properties of Er : ZBLAN glass"Journal of Non-Crystalline Solids. (in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Inoue, K.Soga, A.Makishima: "Simulation of the optical properties of Tm : ZBLAN glass"Journal of Non-Crystalline Solids. (in press).

    • Related Report
      2001 Annual Research Report

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

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