Breakthrough of Structure-Property Problem of Polymers : Development of a Computer-Aided New Methodology

聚合物结构-性能问题的突破:计算机辅助新方法的发展

• 批准号: 04403020
• 负责人: TASHIRO Kohji
• 金额: $ 20.16万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (A)
• 财政年份: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-04403020/
• 关键词: Polymers; Structure; Physical Properties; Crystal Structure; Elastic Constants; Phase Transition; Simulation; X-ray Structure Analysis; 物性; コンピューター支援; 分子力学; 分子動力学; コンピューターシミュレーション

Recently there have been published many papers entitled "Clarification of relationship between structure and property of functionality polymers". Unfortunately, however, the excellent researches are quite limited in number which discuss this relationship on the basis of the orthodox methodology. When we try to study this relationship from more profound viewpoint, we may need not only the conventional methods but also the computer-aided new methodology. But it is practically impossible at the present stage to attack directly the clarification of the structure-property relationship of the bulk polymers with complicated structure constructed by an aggregation of crystalline, amorphous and intermediate phases. Rather it may be more useful and more informative to focus our attention onto the structure-property relationship of the crystalline region of polymers with definite and concrete structural data. The central them of the present research is to develop the new methodology which can clarify the structure-property relationship of the polymer crystals truly from the molecular-structural level. Concretely speaking we have succeeded in getting the following results. (1) Development of a new theory to calculate the mechanical property of polymer crystals, (2) Molecular design of three-dimensionally strong polymer materials, (3) Simulation of structural change occurring in the phase transition of polymer crystals in relation to the change of the physical property, and (4) Development of a new computer soft to carry out the X-ray structural analysis of polymer crystals. The dream of the author is to link the structure and the physical property of polymers by a rainbow bridge. In order to make this bridge more sturdy, I have to continue to challenge the above-mentioned problem more aggressively.

最近发表了许多题为《阐明官能化聚合物的结构与性能之间的关系》的论文。然而，遗憾的是，在正统方法论的基础上探讨这一关系的优秀研究相当有限。当我们试图从更深的角度来研究这一关系时，我们可能不仅需要传统的方法，还需要计算机辅助的新方法论。但目前还不可能直接阐明由晶态、非晶态和中间相聚合而成的结构复杂的本体聚合物的结构-性能关系。相反，将我们的注意力集中在具有明确和具体结构数据的聚合物结晶区的结构-性质关系上可能更有用，也更有信息量。本研究的核心是开发一种新的方法学，从分子结构水平上真实地阐明聚合物晶体的结构与性质之间的关系。具体来说，我们取得了以下成果。(1)发展了计算聚合物晶体力学性能的新理论；(2)三维强聚合物材料的分子设计；(3)模拟了聚合物晶体相变过程中的结构变化与物性变化的关系；(4)开发了一种新的计算机软件，用于进行聚合物晶体的X射线结构分析。作者的梦想是通过一座彩虹桥将聚合物的结构和物理性质联系起来。为了让这座桥更坚固，我不得不继续更积极地挑战上述问题。

项目成果

K.Tashiro: "Theoretical Prediction of Three-Dimensionaly Conjugatid Novel Polymers with Excellent Mechanical and Ekctric Properties" Synthetic Metals. (印刷中). (1995)

K. Tashiro：“具有优异机械和电性能的三维共轭新型聚合物的理论预测”合成金属（1995 年出版）。

K.Tashiro: "Cocrystallization and Phase Sogregation of Polyethelene Blends between the Dand H Species.6.Time-Resolved FTIR Measurements" Macromolecules. 27. 1240-1244 (1994)

K.Tashiro：“D 和 H 物种之间聚乙烯共混物的共结晶和相分离。6.时间分辨 FTIR 测量”大分子。

K. Tashiro, et al.: "Vibrotional Specha and Theoretical Three -Dimenszonal Elastie Constants of lsotactic Polypropyleve Cuysfal :" Polym. J.24. 899-916 (1992)

K. Tashiro 等人：“全同立构聚丙烯 Cuysfal 的振动光谱和理论三维弹性常数：”Polym。

K.Tashiro et al.: "Cocrystallization and Phase Segregation of Polyethylene Blends,7.…" Macromolecules. 28. 8477-8483 (1995)

K. Tashiro 等人：“聚乙烯共混物的共结晶和相分离，7.…”高分子。 28. 8477-8483 (1995)

K.Tashiro: "Comypyutor Simulation of Structure and Ferroelectic Phase Transition of Vinylidene Flueride Copolymers (1)VDF Conteut Depeudence of Cnstal structure" Femoelectics. (印刷中). (1995)

K.Tashiro：“偏二氟乙烯共聚物的结构和铁电相变的 Comypyutor 模拟 (1)VDF Conteut Depeudence of Cnstal 结构”Femoeletics（出版中）。