| Project/Area Number |
03555172
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| Research Category |
Grant-in-Aid for Developmental Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
工業物理化学・複合材料
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| Research Institution | HIROSHIMA UNIVERSITY |
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Principal Investigator |
IMAMURA Akira Hiroshima Univ.Faculty of Science, Dept.Chem.Professor, 理学部, 教授 (70076991)
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| Co-Investigator(Kenkyū-buntansha) |
河野 雄次 中国化薬株式会社, 技術開発部, 研究員
AOKI Y Hiroshima Univ.Faculty of Science, Dept.Chem.Research Associate, 理学部, 助手 (10211690)
KOHNO Y Chugoku Kayaku Co.Div.of Engineering Research Researcher
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| Project Period (FY) |
1991 – 1993
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| Project Status |
Completed (Fiscal Year 1993)
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| Budget Amount *help |
¥8,000,000 (Direct Cost: ¥8,000,000)
Fiscal Year 1993: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 1992: ¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 1991: ¥5,000,000 (Direct Cost: ¥5,000,000)
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| Keywords | Cluster / S-SCF method / Physical properties of molecule in the crystal / Piezoelectricity / Elongation method / MOPAC / Local density of states / Hopping of electrons / Elongation / 非周期性高分子 / MNDO / AM1 / PM3 / ポリペプチド系 / タンパク質モデル分子 / frozen軌道 / active軌道 / 高分子 / 周期的性質 / 非周期的性質 / エネルギー帯構造 / 周期性高分子 / 分子軌道 / エネルギ-勾配法 / 双極子能率 / 分子構造変化 / アタックティックポリプロピレン |
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| Research Abstract |
In order to predict physico - chemical properteis of polymers theoretically, two types of approaches have been proceedid. One of them is the approach form cluster calculations. In this cluster calculations, we developed what we called S - SCF method, by which we can predict the molecular structure in the crystal, and also the change in the dipolemoment at high pressure. The latter calculation is intimately connected with piezo - electricity.
Another approach is the calculation of the electronic structure of aperiodic polymers by using the elongation method, which has been developed in our group. The elongation method is mimic to the polymerization reaction. That is, the electronic structure of aperiodic polymers is theoretically synthesized by adding a monomer to an oligomer. By this elongation method, we can obtained the electronic structure of aperiodic polymers with various length without increasing computation time. In the present, we are constructing the program package in which the elongation method is combined with various levels of molecular orbital method such as extended Huckel, CNDO/2 and MOPAC program which includes MNDO, PM3, and AM1. By using this program package, we can calculate the local density of states for aperiodic polymers, and can predict the hopping site between two polyacetylene chains. This shed light on the mechanism of electron conduction in guasi - one - dimensional conductor.
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