Loading…
Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses
© 2019 Adja B. R. Touré et al. Here, molecular dynamics simulations have been carried out on phosphate glasses to clarify the previously debated influence of fluoride on the bioactivity of these glasses. We developed a computationally advanced inter-atomic force field including polarisation effects...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Default Article |
| Published: |
2019
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/2134/11423997.v1 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1818167838778589184 |
|---|---|
| author | Adja Toure Elisa Mele Jamieson Christie |
| author_facet | Adja Toure Elisa Mele Jamieson Christie |
| author_sort | Adja Toure (1389459) |
| collection | Figshare |
| description | © 2019 Adja B. R. Touré et al. Here, molecular dynamics simulations have been carried out on phosphate glasses to clarify the previously debated influence of fluoride on the bioactivity of these glasses. We developed a computationally advanced inter-atomic force field including polarisation effects of the fluorine and oxygen atoms. Structural characterisations of the simulated systems showed that fluoride ions exclusively bond to the calcium modifier cations creating clusters within the glass structure and therefore decreasing the bioactivity of fluoridated phosphate glasses, making them less suitable for biomedical applications. |
| format | Default Article |
| id | rr-article-11423997 |
| institution | Loughborough University |
| publishDate | 2019 |
| record_format | Figshare |
| spelling | rr-article-114239972019-11-08T00:00:00Z Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses Adja Toure (1389459) Elisa Mele (1251579) Jamieson Christie (1255074) Bioactive glasses Fluorine Phosphate Molecular dynamics Force field Shell model © 2019 Adja B. R. Touré et al. Here, molecular dynamics simulations have been carried out on phosphate glasses to clarify the previously debated influence of fluoride on the bioactivity of these glasses. We developed a computationally advanced inter-atomic force field including polarisation effects of the fluorine and oxygen atoms. Structural characterisations of the simulated systems showed that fluoride ions exclusively bond to the calcium modifier cations creating clusters within the glass structure and therefore decreasing the bioactivity of fluoridated phosphate glasses, making them less suitable for biomedical applications. 2019-11-08T00:00:00Z Text Journal contribution 2134/11423997.v1 https://figshare.com/articles/journal_contribution/Atomic-scale_clustering_inhibits_the_bioactivity_of_fluoridated_phosphate_glasses/11423997 CC BY 4.0 |
| spellingShingle | Bioactive glasses Fluorine Phosphate Molecular dynamics Force field Shell model Adja Toure Elisa Mele Jamieson Christie Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| title | Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| title_full | Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| title_fullStr | Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| title_full_unstemmed | Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| title_short | Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| title_sort | atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses |
| topic | Bioactive glasses Fluorine Phosphate Molecular dynamics Force field Shell model |
| url | https://hdl.handle.net/2134/11423997.v1 |