christie-2023-clustering-of-fluoride-and-phosphate-ions-in-bioactive-glass-from-computer-simulation.pdf (745.15 kB)
Clustering of fluoride and phosphate ions in bioactive glass from computer simulation
journal contributionposted on 2023-10-30, 14:20 authored by Jamieson ChristieJamieson Christie
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)'.
- Aeronautical, Automotive, Chemical and Materials Engineering
Published inPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
- VoR (Version of Record)
Rights holder© The Authors
Publisher statement© 2023 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.