Computer Simulation on Creative Development of Fusion Materials through Molecular Control

2014 Fiscal Year Final Research Report

• Project Area: Fusion Materials: Creative Development of Materials and Exploration of Their Function through Molecular Control
• Project/Area Number: 22107004
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: NADA Hiroki 独立行政法人産業技術総合研究所, 環境管理研究部門, 主任研究員 (90357682)
• Co-Investigator(Renkei-kenkyūsha): SAZAKI Gen 北海道大学, 低温科学研究所, 教授 (60261509)
• Project Period (FY): 2010-04-01 – 2015-03-31
• Keywords: ハイブリッド材料 / 機能性高分子 / 融合マテリアル / 結晶成長 / 計算物理

Outline of Final Research Achievements

In this study, attention was paid to the fact that the crystallization of minerals in organisms (biomineralization) is precisely controlled by additives, such as proteins, peptides and polymers. For several topics concerning the crystallization control of calcium carbonate, which is a representative mineral in biomineralization, we elucidated the mechanism of the crystallization control by additives using a computer simulation method at the molecular scale. An important conclusion derived from this study is that water at the crystal surface is crucial in the crystallization control. This study contributed to the creative development of fusion materials by providing fundamental knowledge obtained in this study for experimental groups concerning the design of functional molecules and materials synthesis in the fusion materials project.

Free Research Field

結晶成長学、計算科学