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New Wind for Stagnant Science of Solid Polymers : A Challenge to Simulation of Structure and Properties of Bulk Samples

固体聚合物停滞科学的新风口：对散装样品结构和性能模拟的挑战

基本信息

批准号：
09355033
负责人：
TASHIRO Kohji
金额：
$ 17.92万
依托单位：
Osaka University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A).
财政年份：
1997
资助国家：
日本
起止时间：
1997 至 2000
项目状态：
已结题

项目摘要

In order to build up new steps in solid-state science of polymers, various types of techniques have been developed for clarification of structure-property relationship from the microscopic level. In the experimental side, a new system was developed for the X-ray structure analysis by using an imaging plate system. In the theoretical side, a computer simulation technique has been applied to investigate the intimate relationship between structure, molecular motion, and property in the phase transition phenomena of various kinds of polymer crystals, where the power of computer was enhanced by introducing plural number of cpus with large memory size. For the simulation of structure-property relationship of the bulk samples, however, this computer system was too small to simulate the system consisting of several hundreds thousands of atoms. The present research could contribute remarkably to the development of the study of structure-property relationship of polymer crystals, which should work effectively and significantly as an important basis for the study of bulk polymer samples. Concretely speaking, the structural study and molecular dynamics calculation were made for various kinds of polymers : (1) simulation of temperature dependence of structure, molecular motion, and mechanical property of polyethylene crystal, (2) simulation of ferroelectric phase transition of vinylidene fluoride copolymers, (3) structure analysis of complicated packing state of rigid poly-p-phenylene benzobisoxazole fiber, (4) structural study of humidity effect on mechanical property of cellulose, and so on.

为了建立聚合物固态科学的新台阶，人们开发了各种类型的技术来从微观水平阐明结构-性能关系。在实验方面，开发了一种使用成像板系统进行X射线结构分析的新系统。在理论方面，应用计算机模拟技术来研究各种聚合物晶体的相变现象中的结构、分子运动和性能之间的密切关系，其中通过引入多个大内存的CPU来增强计算机的能力。然而，对于大块样品的结构-性质关系的模拟，该计算机系统太小，无法模拟由数十万个原子组成的系统。本研究可为聚合物晶体的结构-性能关系研究的发展做出巨大贡献，作为本体聚合物样品研究的重要基础，将发挥有效和重要的作用。具体来说，对各种聚合物进行了结构研究和分子动力学计算：（1）聚乙烯晶体的结构、分子运动和机械性能的温度依赖性模拟，（2）偏二氟乙烯共聚物的铁电相变模拟，（3）刚性聚对亚苯基苯并二恶唑纤维复杂堆积状态的结构分析， (4)湿度对纤维素力学性能影响的结构研究等。