2012 Fiscal Year Final Research Report
Prediction of structures and properties of polymers by means of high-precision quantum chemical and statistical mechanical calculations and its experimental verification
| Project/Area Number |
22550190
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Polymer/Textile materials
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| Research Institution | Chiba University |
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Principal Investigator |
SASANUMA Yuji 千葉大学, 大学院・工学研究科, 准教授 (30205877)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 高分子計算機科学 |
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| Research Abstract |
Polymers including ethylene imine, N-methylethylene imine, and ethylene sulfide units have been synthesized and fully characterized. The experimental results were compared with theoretical predictions derived previously from ab initio statistical mechanics. Polymers with complicated characteristic groups in the main chain, for example, aliphatic and aromatic polyesters, polythioesters, polydithioesters, and polyphosphines (polyphosphiranes), have also been treated here. Some were molecularly characterized by a variety of theoretical and experimental techniques, and others were molecularly designed by ab initio statistical mechanics and then actually synthesized and characterized to verify the theoretical predictions. Structure-property relationships of these polymers were elucidated mainly in terms of their conformational characteristics.
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[Presentation] Conformational Characteristics and Configurational Properties of Aromatic and Aliphatic Polyesters, Polythioesters, and Polydithioesters" in Jam Session, "Molecular Transformations III: New Materials2010
Author(s)
Yuji Sasanuma, Daisuke Abe, Yuta Nonaka, Yuki Yamaguchi, and Nobuaki Suzuki
Organizer
3rd European Chemistry Congress
Place of Presentation
Nurnberg Messe, Congress Center, Nurnberg, Germany.
Year and Date
2010-09-01
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