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The Development of Charge Analysis system by an integration of GA and MEM.

Research Project

Project/Area Number 15360006
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Applied materials science/Crystal engineering
Research InstitutionNagoya University

Principal Investigator

SAKATA Makoto  Nagoya University, Faculty of Engineering, Department of Applied Physics, Professor, 大学院・工学研究科, 教授 (40135306)

Co-Investigator(Kenkyū-buntansha) NISHIBORI Eiji  Nagoya University, Faculty of Engineering, Department of Applied Physics, Associate Professor, 大学院・工学研究科, 助教授 (10293672)
AOYAGI Shinobu  Nagoya University, Faculty of Engineering, Department of Applied Physics, Research Associate, 大学院・工学研究科, 助手 (40360838)
TAKATA Masaki  Japan Synchrotron Radiation Research Institute, Research and Utilization Division, Director, 利用研究促進部門I, 主席研究員 (60197100)
KUBOTA Yoshiki  Osaka prefecture university, Department of Physics, Lecturer, 理学系研究科, 講師 (50254371)
KATO Kenichi  Japan Synchrotron Radiation Research Institute, Research and Utilization Division, Researcher, 利用研究促進部門I, 研究員 (90344390)
Project Period (FY) 2003 – 2005
Project Status Completed (Fiscal Year 2005)
Budget Amount *help
¥15,000,000 (Direct Cost: ¥15,000,000)
Fiscal Year 2005: ¥5,200,000 (Direct Cost: ¥5,200,000)
Fiscal Year 2004: ¥5,800,000 (Direct Cost: ¥5,800,000)
Fiscal Year 2003: ¥4,000,000 (Direct Cost: ¥4,000,000)
KeywordsGenetic Algorithm / Schema / adaptive solution / Powder Structural Analysis / Maximum Entropy Method / Difference MEM / Ab initio Analysis / Charge Density / 遺伝的アルゴリズム(GA) / 並列計算機 / X線回折 / 格子定数決定 / 構造決定 / 放射光X線 / 20自由度 / 電荷移動錯体 / 粉末X線構造解析 / マキシマムエントロピー法 / 単一分子からなる分子性金属 / 金属内包フラーレン / ab-initio構造決定 / 分子動力学計算
Research Abstract

Genetic algorithm (GA) is used in search and optimization of many parameters in genotype, such as finding the maximum of a function over some domain space. GA is inspired by John Holland's theory for adaptation. In GA optimization, the schema theorems provide probabilistic solutions, which is appropriate for adaptation.
In an X-ray structural analysis, probabilistic solutions have basically no usefulness. We have to determine an optimum solution in the present study rather than probabilistic solutions. Thus, probabilistic solutions must progress to the optimum solution. At first, we expected that the Maximum Entropy Method (MEM) show abilities in the evolution from probabilistic to optimum solution, which is very difficult process. In the present research, it is found that difference-MEM (DMEM) has great abilities for such process.
The DMEM is useful for various situations of analysis process. The two main processes are described as follows. One is the DMEM charge density based on full structure model. The other is the DMEM charge density based on a structure model, in which a few atoms are intentionally omitted. In both cases, the DMEM charge density is much more useful than the ordinary MEM charge density for the present purposes. The reason is very clear. The DMEM can easily reveal the weak charge density. The utilization of DMEM with the combination of GA would be the main achievement of present study. It provides the possibilities for precise structural analysis of the larger molecular materials, such as pharmaceutical compounds.

Report

(4 results)
  • 2005 Annual Research Report   Final Research Report Summary
  • 2004 Annual Research Report
  • 2003 Annual Research Report
  • Research Products

    (29 results)

All 2005 2004 2003 Other

All Journal Article (21 results) Patent(Industrial Property Rights) (2 results) Publications (6 results)

  • [Journal Article] Conducting and magnetic properties of 1-ethyl-3-methylimidazolium (EMI) salts containing paramagnetic irons : Liquids[EMI](MCl_4)^-Cl-III](M=Fe and Fe_<0.5>Ga_<0.5>)and solid[EMI]_2[(FeCl_4)-Cl-II]2005

    • Author(s)
      Yoshida, Y, Otsuka, A, Saito, G, Natsume, S, Nishibori, E, Takata, M, Sakata, M, Takahashi, M, Yoko,T
    • Journal Title

      Bull.Chem.Soc.Jpn., 78

      Pages: 1921-1928

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A study of structures and order parameters in antiferroelectric PbHfO3 by synchrotron radiation2005

    • Author(s)
      Fujishita, H, Ishikawa, Y, Ogawaguchi, A, Kato, K, Nishibori, E, Takata, M, Sakata,M
    • Journal Title

      J.Phys.Soc.Jpn., 74

      Pages: 2743-2747

    • NAID

      130004538978

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] MEM charge density analysis of orbital-ordering of Nd0.35Sr0.65MnO32005

    • Author(s)
      Kato, K, Takata, M, Nishibori, E, Sakata, M, Hamada, N, Moritomo,Y
    • Journal Title

      J.Phys.Soc.Jpn. 74

      Pages: 2137-2140

    • NAID

      130004539376

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Phase relationships of crystalline polymorphs of mesogenic 4-cyano-4^1-heptyloxybiphenyl (70CB) and 4-cyano-4^1-octyloxybiphenyl (80CB)2005

    • Author(s)
      Hori, K, Iwai, Y, Yano, M, Tominaga, Y, Orihara-Furukawa, R, Nishibori, E, Takata, M, Sakata, M, Kato,K
    • Journal Title

      Bull.Chem.Soc.Jpn 78

      Pages: 1223-1229

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Evidence of a pressure-induced orbital transition in a layered manganite2005

    • Author(s)
      Kato, K, Ohishi, Y, Takata, M, Nishibori, E, Sakata, M, Moritomo,Y
    • Journal Title

      Phys.Rev.B, 71

      Pages: 12404-12404

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Conducting and magnetic properties of 1-ethyl-3-methylimidazolium (EMI) salts containing paramagnetic irons : Liquids [EMI](MCl_4)-Cl-III] (M=Fe and Fe_<0.5>Ga_<0.5>) and solid [EMI]_2[(FeCl_4)-Cl-II]2005

    • Author(s)
      Yoshida, Y., Otsuka, A., Saito, G., Natsume, S., Nishibori, E., Takata, M., Sakata, M., Takahashi, M., Yoko, T.
    • Journal Title

      Bull.Chem.Soc.Jpn. 78

      Pages: 1921-1928

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A study of structures and order parameters in antiferroelectric PbHfO3 by synchrotron radiation2005

    • Author(s)
      Fujishita, H., Ishikawa, Y., Ogawaguchi, A., Kato, K., Nishibori E., Takata, M., Sakata, M.
    • Journal Title

      J.Phys.Soc.Jpn. 74

      Pages: 2743-2747

    • NAID

      130004538978

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] MEM charge density analysis of orbital-ordering of Nd0.35Sr0.65MnO32005

    • Author(s)
      Kato, K., Takata, M., Nishibori, E., Sakata, M., Hamada, N., Moritomo, Y.
    • Journal Title

      J.Phys.Soc.Jpn. 74

      Pages: 2137-2140

    • NAID

      130004539376

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Phase relationships of crystalline polymorphs of mesogenic 4-cyano-4'-heptyloxybiphenyl (70CB) and 4-cyano-4'-octyloxybiphenyl (80CB)2005

    • Author(s)
      Hori, K., Iwai, Y., Yano, M., Tominaga, Y., Orihara-Furukawa, R., Nishibori, E., Takata M., Sakata, M., Kato, K.
    • Journal Title

      Bull.Chem.Soc.Jpn. 78

      Pages: 1223-1229

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Evidence of a pressure-induced orbital transition in a layered manganite2005

    • Author(s)
      Kato, K., Ohishi, Y., Takata, M., Nishibori, E., Sakata, M., Moritomo, Y.
    • Journal Title

      Phys.Rev.B 71

      Pages: 12404-12404

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Conducting and magnetic properties of 1-ethyl-3-methylimidazolium (EMI) salts containing paramagnetic irons : Liquids [EMI](MCl_4)-Cl-III] (M = Fe and Fe_<0.5>Ga_<0.5>) and solid [EMI]_2[(FeCl_4)-Cl-II]2005

    • Author(s)
      Yoshida, Y, Otsuka, A, Saito, G, Natsume, S, Nishibori, E, Takata, M, Sakata, M, Takahashi, M, Yoko, T
    • Journal Title

      Bull.Chem.Soc.Jpn., 78

      Pages: 1921-1928

    • Related Report
      2005 Annual Research Report
  • [Journal Article] A study of structures and order parameters in antiferroelectric PbHfO3 by synchrotron radiation2005

    • Author(s)
      Fujishita, H, Ishikawa, Y, Ogawaguchi, A, Kato, K, Nishibori E, Takata, M, Sakata, M
    • Journal Title

      J.Phys.Soc.Jpn., 74

      Pages: 2743-2747

    • NAID

      130004538978

    • Related Report
      2005 Annual Research Report
  • [Journal Article] MEM charge density analysis of orbital-ordering of Nd0.35Sr0.65MnO32005

    • Author(s)
      Kato, K, Takata, M, Nishibori, E, Sakata, M, Hamada, N, Moritomo, Y
    • Journal Title

      J.Phys.Soc.Jpn. 74

      Pages: 2137-2140

    • NAID

      130004539376

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Phase relationships of crystalline polymorphs of mesogenic 4-cyano-4'-heptyloxybiphenyl (70CB) and 4-cyano-4'-octyloxybiphenyl (80CB)2005

    • Author(s)
      Hori, K, Iwai, Y, Yano, M, Tominaga, Y, Orihara-Furukawa, R, Nishibori, E, Takata M, Sakata, M, Kato, K
    • Journal Title

      Bull.Chem.Soc.Jpn 78

      Pages: 1223-1229

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Evidence of a pressure-induced orbital transition in a layered manganite2005

    • Author(s)
      Kato, K, Ohishi, Y, Takata, M, Nishibori, E, Sakata, M, Moritomo, Y
    • Journal Title

      Phys.Rev.B, 71

      Pages: 12404-12404

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Charge density study under high pressure2004

    • Author(s)
      Sakata, M, Nishibori, E, Ohishi, Y, Moritomo, Y, Takata, M 他3
    • Journal Title

      J.Phys.Chem.Solids 65

      Pages: 1973-1976

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Charge density level structures of endohedral metallofullerenes By the MEM/Rietveld method2004

    • Author(s)
      Takata, M, Nishibori, E, Sakata, M, Shinohara, H
    • Journal Title

      Structure and Bonding 109

      Pages: 59-84

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Direct observation of bonding and charge ordering in (EDO-TTF)_2PF_62004

    • Author(s)
      Aoyagi, S, Kato, Yamochi, H, Saito, G, Suematsu, H, Sakata, M, Takata, M.
    • Journal Title

      Angew.Chem.Int.Ed. 43

      Pages: 3670-3673

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Anomalous endohedral structure of Gd@C_<82> metallofullerenes2004

    • Author(s)
      Nishibori, E, Sakata, M, Takata, M, Tanaka, H, Kato, H, Shinohara, H
    • Journal Title

      Phys.Rev. B69

      Pages: 113412-113412

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Direct observation of charge transfer in double-perovskite-like RbMn[Fe(CN)_6]2003

    • Author(s)
      Kato, K, Morimoto, Y, Takata, M, Sakata, M, Hashimoto, K 他4
    • Journal Title

      Phys.Rev.Lett. 91

      Pages: 255502-255502

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Charge density measurement in MgH_2 by synchrotron X-ray diffraction2003

    • Author(s)
      Noritake, T, Towata, S, Seno, Y, Nishibori, E, Takata, M, Sakata, M
    • Journal Title

      J.Alloys.Comp. 356

      Pages: 84-86

    • Related Report
      2004 Annual Research Report
  • [Patent(Industrial Property Rights)] 特許2005

    • Inventor(s)
      坂田誠, 西堀英治
    • Industrial Property Rights Holder
      名古屋大学
    • Industrial Property Number
      2005-350770
    • Filing Date
      2005-12-05
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Patent(Industrial Property Rights)] 特許2005

    • Inventor(s)
      坂田 誠, 西堀 英治
    • Industrial Property Rights Holder
      名古屋大学
    • Industrial Property Number
      2005-350770
    • Filing Date
      2005-12-05
    • Related Report
      2005 Annual Research Report
  • [Publications] Shimotani, H., Iwasa, Y., Shinohara, H., Nishibori, R, Sakata, M., others: "Quantum chemical study on the configurations of encapsulated metal ions and the molecular vibration modes in endohedral dimetallofullerene La-2@C-80"JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 126. 364-369 (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Suzuki, W, Kobayashi, A, Nishibori, E., Takata, M., Sakata, M., others: "Structures of a single-component palladium complex with extended TTF-type dithiolate ligands, bis(tetrathiafulvalenedithiolato)palladium determined by powder X-ray diffraction"CHEMISTRY LETTERS. 32. 1106-1107 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Tsubota.M., Iga, F., Nishibori, E., Takata, M., Sakata, M., Kato, K others: "Hole-doping and pressure effects on the metal-insulator transition in single crystals of Y1-xCaxTiO3 (0.37<=x<=0.41)"OURNAL OF THE PHYSICAL SOCIETY OF JAPAN. 72. 3182-3188 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Kato, K., Moritomo, Y., Takata, M., Sakata, M others: "Direct observation of charge transfer in double-perovskite-like RbMn[Fe(CN)(6)]"PHYSICAL REVIEW LETTERS. 91. 255502 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Isshiki, M., Irifune, T., Nishibori, E., Takata, M., Sakata, M.others: "Stability of magnesite and its high-pressure form in the lowermost mantle"NATURE. 427. 60-63 (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Kirihara, K., Kimura, K., Kato, K., Takata, M., Nishibori, E., Sakata, M others: "Covalent bonds and their crucial effects on pseudogap formation in alpha-Al (Mn,Re)Si icosahedral quasicrystalline approximant"PHYSICAL REVIEW B. 68. 014205 (2003)

    • Related Report
      2003 Annual Research Report

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Published: 2003-04-01   Modified: 2016-04-21  

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