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Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity

Christie, J. K., Ainsworth, R. I. and de Leeuw, Nora 2016. Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity. Journal of Non-Crystalline Solids 432 (Part A) , pp. 31-34. 10.1016/j.jnoncrysol.2015.01.016

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Abstract

We have used classical molecular dynamics simulations to characterise the structure of three compositions of silver-containing phosphate glasses with 45 mol% P2O5, 30 mol% CaO, and varying amounts of Na2O and Ag2O. These compositions all have the same network connectivity, allowing us to highlight two other structural features which will affect the glass dissolution. Firstly, the number of different phosphate chains bonded to each modifier atom was computed and it was observed that silver and sodium bind to roughly the same number of phosphate chains, despite the differences in their local environments. Secondly, the clustering of modifier cations was characterised and shown to be enhanced at low concentrations of sodium and silver, but not to exist for calcium.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Elsevier
ISSN: 0022-3093
Date of First Compliant Deposit: 2 June 2016
Date of Acceptance: 17 January 2015
Last Modified: 16 May 2019 12:58
URI: http://orca-mwe.cf.ac.uk/id/eprint/86934

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