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Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity
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 t...
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| Format: | Default Article |
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2016
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| Online Access: | https://hdl.handle.net/2134/17549 |
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| _version_ | 1818172937489874944 |
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| author | Jamieson Christie Richard I. Ainsworth Nora H. de Leeuw |
| author_facet | Jamieson Christie Richard I. Ainsworth Nora H. de Leeuw |
| author_sort | Jamieson Christie (1255074) |
| collection | Figshare |
| description | 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. |
| format | Default Article |
| id | rr-article-9235349 |
| institution | Loughborough University |
| publishDate | 2016 |
| record_format | Figshare |
| spelling | rr-article-92353492016-01-01T00:00:00Z Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity Jamieson Christie (1255074) Richard I. Ainsworth (1561663) Nora H. de Leeuw (7125692) Materials engineering not elsewhere classified Condensed matter physics not elsewhere classified Bioactive glass Phosphate Glass Molecular dynamics Dissolution Materials Engineering not elsewhere classified Condensed Matter Physics 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. 2016-01-01T00:00:00Z Text Journal contribution 2134/17549 https://figshare.com/articles/journal_contribution/Investigating_structural_features_which_control_the_dissolution_of_bioactive_phosphate_glasses_beyond_the_network_connectivity/9235349 CC BY 4.0 |
| spellingShingle | Materials engineering not elsewhere classified Condensed matter physics not elsewhere classified Bioactive glass Phosphate Glass Molecular dynamics Dissolution Materials Engineering not elsewhere classified Condensed Matter Physics Jamieson Christie Richard I. Ainsworth Nora H. de Leeuw Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| title | Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| title_full | Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| title_fullStr | Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| title_full_unstemmed | Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| title_short | Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| title_sort | investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity |
| topic | Materials engineering not elsewhere classified Condensed matter physics not elsewhere classified Bioactive glass Phosphate Glass Molecular dynamics Dissolution Materials Engineering not elsewhere classified Condensed Matter Physics |
| url | https://hdl.handle.net/2134/17549 |