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目的:研究羟基磷灰石(Hap)的溶解机理。方法:采用分子动力学对HAp在水分子层作用下的溶解过程进行计算。对HAp在不同pH值溶液中的表面Zeta电位进行测定,并进行HAp去除Pb2+实验,由此来对计算结果进行讨论和验证。结果:HAp在水溶液的溶解过程中表面羟基发生脱离溶入水中;表面Ca2+由于羟基的脱离,减少了与HAp结构的联系,并由表面溢出至水层中;次表面羟基发生倒转与c轴成一定角度;表面磷酸基团也脱离出来成为磷酸根离子,次表面磷酸基团的磷氧键向下倾斜;溶解作用使得HAp的表面为负电位。结论:所获溶解机理是合理的,羟基在HAp在水溶液中的溶解起着重要的作用。
Objective: To study the mechanism of dissolution of hydroxyapatite (Hap). Methods: The molecular dynamics of HAp was used to calculate the dissolution process of HAp. The surface Zeta potential of HAp in different pH solutions was measured, and Pb2 + was removed by HAp. The calculation results were discussed and validated. Results: The surface hydroxyl groups of HAp dissolved into water during the dissolution of aqueous solution. The surface Ca2 + decreased the contact with HAp structure due to the release of hydroxyl groups and overflowed from the surface into the aqueous layer. The hydroxyl groups on the secondary surface reversed and c- A certain angle; the surface of the phosphate group also separated out as a phosphate ion, sub-surface phosphoric acid phosphate bond down tilt; dissolution makes HAp negative surface potential. Conclusion: The dissolution mechanism is reasonable and the hydroxyl group plays an important role in the dissolution of HAp in aqueous solution.