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Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses

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posted on 06.01.2020 by Adja Toure, Elisa Mele, Jamieson Christie
© 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.

History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Materials

Published in

Biomedical Glasses

Volume

5

Issue

1

Pages

76 - 84

Publisher

De Gruyter

Version

VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This is an Open Access Article. It is published by De Gruyter under the Creative Commons Attribution 4.0 Unported Licence (CC BY). Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/

Acceptance date

02/10/2019

Publication date

2019-11-08

Copyright date

2019

eISSN

2299-3932

Language

en

Depositor

Dr Elisa Mele Deposit date: 21 December 2019

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