Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity
journal contributionposted on 20.05.2015, 14:19 by Jamieson ChristieJamieson Christie, Richard I. Ainsworth, Nora H. de Leeuw
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.
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).
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