Polymer crystallization and molecular recognition; First principle design based on universality and specificity

2015 Fiscal Year Final Research Report

• Project/Area Number: 24550257
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Polymer/Textile materials
• Research Institution: Yamaguchi University
• Principal Investigator: Yamamoto Takashi 山口大学, 理工学研究科, 教授 (00127797)
• Co-Investigator(Renkei-kenkyūsha): Urakami Naohito 山口大学, 理工学研究科, 准教授 (50314795)
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: 結晶性高分子 / 結晶化 / らせん高分子 / 分子動力学シミュレーション / 流動 / 変形 / 配向結晶化

Outline of Final Research Achievements

Aiming at the development of first-principle method to design high functional materials of crystalline polymers, we made molecular dynamics investigations on both the universal and the specific aspects of polymer crystallization. In order to study the universal aspects of polymer crystallization, we made use of the polyethylene-like polymer and investigated its crystallization from the quiescent melt state. We revealed various interesting characteristics of polymer crystallization that are considered universal in all linear polymers. We also studied the specific modes of crystallization in helical polymers, especially in isotatctic polypropylene, with special concern on the molecular mechanism of helix recognition. The molecular dynamics method was also shown to be of great potential in studying the effect of flow-fields or solid-substrates on polymer crystallization.

Free Research Field

高分子物理学