| Research Abstract |
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.
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