What is it about?
We developed a set of interatomic potential parameters by combining existing potentials for calcium phosphate, water and titanium dioxide, and calculating the missing two-body interactions rescaling the repulsive term in the Buckingham equation.
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Why is it important?
The new parameters are able to well reproduce the DFT behaviour of calcium and phosphate ions and water molecules adsorbed on the anatase 101 surface. We believe that our set of interactions can be used to perform larger Molecular Dynamics simulations to shed light on calcium phosphate formation onto a TiO2 surface, which takes place in the body fluids when a titanium implant is placed
Perspectives
I believe this study paves a way for other authors to develop a more complete set of interatomic potentials to study the calcium phosphate-water-titania system, which is of fundamental importance, due to the large number of titanium implants used nowadays in dentistry.
Dr Giulia Mancardi
Politecnico di Torino
Read the Original
This page is a summary of: Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface, Langmuir, July 2018, American Chemical Society (ACS),
DOI: 10.1021/acs.langmuir.8b00984.
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