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

2005 Fiscal Year Final Research Report Summary

• Project/Area Number: 15360006
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Applied materials science/Crystal engineering
• Research Institution: Nagoya 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
• Keywords: Genetic Algorithm / Schema / adaptive solution / Powder Structural Analysis / Maximum Entropy Method / Difference MEM / Ab initio Analysis / Charge Density

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.

Research Products

• [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
• [Journal Article] A study of structures and order parameters in antiferroelectric PbHfO3 by synchrotron radiation (2005)
  • 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
  • Description: 「研究成果報告書概要(和文)」より
• [Journal Article] MEM charge density analysis of orbital-ordering of Nd0.35Sr0.65MnO3 (2005)
  • Author(s): Kato, K, Takata, M, Nishibori, E, Sakata, M, Hamada, N, Moritomo,Y
  • Journal Title: J.Phys.Soc.Jpn. 74 Pages: 2137-2140
  • Description: 「研究成果報告書概要(和文)」より
• [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
• [Journal Article] Evidence of a pressure-induced orbital transition in a layered manganite (2005)
  • Author(s): Kato, K, Ohishi, Y, Takata, M, Nishibori, E, Sakata, M, Moritomo,Y
  • Journal Title: Phys.Rev.B, 71 Pages: 012404
  • Description: 「研究成果報告書概要(和文)」より
• [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
• [Journal Article] A study of structures and order parameters in antiferroelectric PbHfO3 by synchrotron radiation (2005)
  • 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
  • Description: 「研究成果報告書概要(欧文)」より
• [Journal Article] MEM charge density analysis of orbital-ordering of Nd0.35Sr0.65MnO3 (2005)
  • Author(s): Kato, K., Takata, M., Nishibori, E., Sakata, M., Hamada, N., Moritomo, Y.
  • Journal Title: J.Phys.Soc.Jpn. 74 Pages: 2137-2140
  • Description: 「研究成果報告書概要(欧文)」より
• [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
• [Journal Article] Evidence of a pressure-induced orbital transition in a layered manganite (2005)
  • Author(s): Kato, K., Ohishi, Y., Takata, M., Nishibori, E., Sakata, M., Moritomo, Y.
  • Journal Title: Phys.Rev.B 71 Pages: 012404
  • Description: 「研究成果報告書概要(欧文)」より
• [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: 特願2005-350770
  • Filing Date: 2005-12-05
  • Description: 「研究成果報告書概要(和文)」より