Clustering of fluoride and phosphate ions in bioactive glass from computer simulation

Abstract

In order to understand the nature of ionic clustering in bioactive glass compositions, computer simulation was used to model four different compositions of bioactive glass with various amounts of flouride and phosphate. Fluoride ions were chemically bonded only to sodium and calcium, creating regions rich in fluoride and modifiers, and fluoride clustering was seen to be present in all compositions. The majority of phosphate groups are present as orthophosphate and phosphate clustering is also seen, and shown to be stronger in compositions with a lower phosphate content. This article is part of the theme issue ‘Exploring the length scales, timescales and chemistry of challenging materials (Part 1)’.

Exploring the length scales, timescales and chemistry of challenging materials (Part 1)

“…Because bio-glasses are glassy, they are not restricted in composition and can be modified and the biocompatibility optimized. In the paper by Jamie Christie [ 15 ], results from the computer modelling of several bioactive glasses are presented. The influence of network connectivity and medium-range order is evaluated, and biocompatibility is correlated with the formation of clusters of phosphate coordination polyhedra.…”