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Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface

Cite this: Langmuir 2018, 34, 34, 10144–10152
Publication Date (Web):July 30, 2018
https://doi.org/10.1021/acs.langmuir.8b00984
Copyright © 2018 American Chemical Society

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    Abstract

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    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.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.langmuir.8b00984.

    • Parameters for the combined force field for calcium phosphate solution in water in contact with an anatase surface; DFT optimization: H2O adsorption, Ca2+ adsorption, PO43– adsorption; step edges on the anatase (101) surface; water adsorption on anatase surfaces; water adsorption on anatase surfaces in the presence of calcium and phosphate ions; calcium phosphate deposition on anatase (101), (100), and (100)rot surfaces; comparison of radial distribution functions collected between 0–0.25 ns and 0.75–1 ns; electrostatic energy, cell volume, and temperature variation during calcium phosphate deposition on anatase (101), anatase (100), and anatase (100)rot surfaces (PDF)

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    Cited By

    This article is cited by 5 publications.

    1. Lihong Qin, Christine V. Putnis, Lijun Wang. Facet-Specific Dissolution–Precipitation at Struvite–Water Interfaces. Crystal Growth & Design 2021, 21 (7) , 4111-4120. https://doi.org/10.1021/acs.cgd.1c00400
    2. Susan Alkurdi, Raed Al-Juboori, Jochen Bundschuh, Alla Marchuk. Evaluating the Ability of Bone Char/nTiO2 Composite and UV Radiation for Simultaneous Oxidation and Adsorption of Arsenite. Sustainable Chemistry 2022, 3 (1) , 19-34. https://doi.org/10.3390/suschem3010002
    3. Giulia Mancardi, Matteo Alberghini, Neus Aguilera-Porta, Monica Calatayud, Pietro Asinari, Eliodoro Chiavazzo. Multi-Scale Modelling of Aggregation of TiO2 Nanoparticle Suspensions in Water. Nanomaterials 2022, 12 (2) , 217. https://doi.org/10.3390/nano12020217
    4. . Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review. Kharkov University Bulletin Chemical Series 2020https://doi.org/10.26565/2220-637X-2020-34-01
    5. Shuming Liu, Liang Zhou, Jinlong Zhang, Juying Lei. Controllable Synthesis of Inverse Opal TiO 2‐ x Photonic Crystals and Their Photoelectric Properties. Chemistry – An Asian Journal 2019, 14 (2) , 322-327. https://doi.org/10.1002/asia.201801479

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