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Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses

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journal contribution
posted on 12.11.2020, 15:17 by Jamieson Christie, Richard I Ainsworth, Nora H de Leeuw
Phosphate-based bioactive glasses containing fluoride ions offer the potential of a biomaterial which combines the bioactive properties of the phosphate glass and the protection from dental caries by fluoride. We conduct accurate first-principles molecular dynamics simulations of two compositions of fluorinated phosphate-based glass to assess its suitability as a biomaterial. There is a substantial amount of F-P bonding and as a result the glass network will be structurally homogeneous on medium-range length scales, without the inhomogeneities which reduce the bioactivity of other fluorinated bioactive glasses. We observe a decrease in the network connectivity with increasing F content, caused by the replacement of bridging oxygen atoms by non-bridging fluorine atoms, but this decrease is small and can be opposed by an increase in the phosphate content. We conclude that the structural changes caused by the incorporation of fluoride into phosphate-based glasses will not adversely affect their bioactivity, suggesting that fluorinated phosphate glasses offer a superior alternative to their silicate-based counterparts.

Funding

Modelling composition-solubility relationships in bio-active phosphate glasses

Engineering and Physical Sciences Research Council

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Modelling of Advanced Functional Materials using Terascale Computing

Engineering and Physical Sciences Research Council

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MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Engineering and Physical Sciences Research Council

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History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Materials

Published in

Biomaterials

Volume

35

Issue

24

Pages

6164 - 6171

Publisher

Elsevier BV

Version

VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This is an Open Access Article. It is published by Elsevier under the Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0). Full details of this licence are available at: https://creativecommons.org/licenses/by/3.0/

Acceptance date

10/04/2014

Publication date

2014-05-05

Copyright date

2014

ISSN

0142-9612

eISSN

1878-5905

Language

en

Depositor

Dr Jamieson Christie. Deposit date: 12 November 2020

Licence

Exports