Calcium phosphate deposition on planar and stepped (101) surfaces of anatase TiO2: Introducing an interatomic potential for the TiO2/Ca-PO4/Water interface

Mancardi, Giulia, Hernandez Tamargo, Carlos, Terranova, Umberto and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Calcium phosphate deposition on planar and stepped (101) surfaces of anatase TiO2: Introducing an interatomic potential for the TiO2/Ca-PO4/Water interface. Langmuir 34 (34) , pp. 10144-10152. 10.1021/acs.langmuir.8b00984

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Abstract

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. First, we have combined different force fields developed for CaP, TiO2 and water, and benchmarked the results against density functional theory calculations. Based on 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	American Chemical Society
ISSN:	0743-7463
Date of First Compliant Deposit:	31 July 2018
Date of Acceptance:	30 July 2018
Last Modified:	19 Feb 2025 18:00
URI:	https://orca.cardiff.ac.uk/id/eprint/113813

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