Electronic origin of surface potentials in bioactive ceramics

2020 Fiscal Year Final Research Report

• Project/Area Number: 19K22048
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 26:Materials engineering and related fields
• Research Institution: Nagoya University
• Principal Investigator: Matsunaga Katsuyuki 名古屋大学, 工学研究科, 教授 (20334310)
• Project Period (FY): 2019-06-28 – 2021-03-31
• Keywords: 電子状態計算 / バイオセラミックス / 表面・界面

Outline of Final Research Achievements

In this study, first-principles calculations were performed to investigate stable atomic structures and charged states of surfaces of hydroxyapatite (HAP). Here the implicit solvation model was employed to consider effect of aqueous solutions in contact with HAP surfaces. It was found that the surface potentials and their related isoelectric pH values obtained here can successfully represent the surface charge states of HAP as experimentally reported.

Free Research Field

材料科学

Academic Significance and Societal Importance of the Research Achievements

高齢社会の到来にともない、生体用セラミックスの高機能化が重要な研究課題となっている。本研究では、人工骨の高機能化に関わる、アパタイト表面の荷電状態の理論的解析を行った。これまで実験報告されていた表面荷電状態の結晶学的異方性を再現することが確認できた。アパタイトとタンパク質、有機分子との複合化など、材料設計指針となることが期待できる。