Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses
journal contributionposted on 06.01.2020 by Adja Toure, Elisa Mele, Jamieson Christie
Any type of content formally published in an academic journal, usually following a peer-review process.
© 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.
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