| Budget Amount *help |
¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000)
Fiscal Year 2015: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2014: ¥8,580,000 (Direct Cost: ¥6,600,000、Indirect Cost: ¥1,980,000)
Fiscal Year 2013: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000)
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| Outline of Final Research Achievements |
Since bone formation occurs at interfacial regions between HAP and aqueous solution, it is essential to reveal locations and stability of dopants at the interface. In this study, first-principles based electronic structure calculations were performed to investigate segregation sites and thermodynamic stability of dopants (Zn2+ and Mg2+) at the interface. Special treatments for aqueous solution environments were made by using the COSMO (COnductor like Screening Model) model calculated results were also compared with available experiment. It was found that both Zn2+ and Mg2+ tend to segregate at the interface. However, the ion exchange energy of Zn2+ is much smaller than that of Mg2+, which indicates that Zn2+ more favorably segregates at the interface between HAP and aqueous solution. Zn2+ forms stronger covalent bonds with its nearest neighboring oxygen ions, which makes Zn2+ more stable at the interface even compared with Mg2+.
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