Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface.
Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface.
复制标题
DOI：
10.1021/acs.langmuir.8b00984
复制
发表时间：
2018-07
期刊：
影响因子：
--
通讯作者：
G. Mancardi;Carlos Hernandez Tamargo;U. Terranova;N. D. de Leeuw
中科院分区：
文献类型：
--
作者：
G. Mancardi;Carlos Hernandez Tamargo;U. Terranova;N. D. de Leeuw
钛具有良好的机械性能，广泛应用于矫形外科和牙科手术。钛金属通常被一层薄薄的氧化物钝化，为了促进其与生物组织的结合，它被一种生物活性材料如磷酸钙(CaP)覆盖。在这里，我们用基于原子间势的分子动力学模拟方法研究了钙和磷物种在锐钛矿型二氧化钛(二氧化钛)上的沉积。我们结合了为CaP、Ti02和水开发的不同力场，并将结果与密度泛函理论计算进行了比较。在我们的研究基础上，我们认为新的参数可以成功地用于研究包括表面缺陷在内的真实的锐钛矿型和金红石型二氧化钛纳米粒子上的帽状成核。
Titanium is commonly employed in orthopaedic and dental surgery, owing to its good mechanical properties. The titanium metal is usually passivated by a thin layer of its oxide, and in order to promote its integration with the biological tissue, it is covered by a bioactive material such as calcium phosphate (CaP). Here, we have investigated the deposition of calcium and phosphate species on the anatase phase of titanium dioxide (TiO2) using interatomic potential-based molecular dynamics simulations. We have combined different force fields developed for CaP, TiO2, and water, benchmarking the results against density functional theory calculations. On the basis of our study, we consider that the new parameters can be used successfully to study the nucleation of CaP on realistic anatase and rutile TiO2 nanoparticles, including surface defects.