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Title: Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity
Authors: Christie, Jamieson K.
Ainsworth, Richard I.
de Leeuw, Nora H.
Keywords: Bioactive glass
Molecular dynamics
Issue Date: 2016
Publisher: © The Authors. Published by Elsevier B.V.
Citation: CHRISTIE, J.K., AINSWORTH, R.I. and DE LEEUW, N.H., 2016. Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity. Journal of Non-Crystalline Solids, 432(pt.A), pp.31-34.
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.
Description: This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). The paper was presented at the 1st Joint Meeting of DGG – ACerS GOMD, Aachen, Germany and published in the Journal of Non-Crystalline Solids.
Sponsor: We acknowledge the EPSRC (grant no. EP/J008095/1) for funding. Via our membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (grant nos. EP/F067496 and EP/L000202).
Version: Published
DOI: 10.1016/j.jnoncrysol.2015.01.016
URI: https://dspace.lboro.ac.uk/2134/17549
Publisher Link: http://dx.doi.org/10.1016/j.jnoncrysol.2015.01.016
ISSN: 0022-3093
Appears in Collections:Published Articles (Materials)

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