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.

Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface / Mancardi, G.; Hernandez Tamargo, C.; Terranova, U.; De Leeuw, N. H.. - In: LANGMUIR. - ISSN 0743-7463. - 34:34(2018), pp. 10144-10152. [10.1021/acs.langmuir.8b00984]

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

Mancardi G.;
2018

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. 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.
File in questo prodotto:
File Dimensione Formato  
acs.langmuir.8b00984.pdf

non disponibili

Tipologia: 2a Post-print versione editoriale / Version of Record
Licenza: Non Pubblico - Accesso privato/ristretto
Dimensione 6.64 MB
Formato Adobe PDF
6.64 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
la8b00984_si_001.pdf

non disponibili

Tipologia: Altro materiale allegato
Licenza: Non Pubblico - Accesso privato/ristretto
Dimensione 5.36 MB
Formato Adobe PDF
5.36 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11583/2839523