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

Christie, J. K., Ainsworth, R. I. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2014. Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses. Biomaterials 35 (24) , pp. 6164-6171. 10.1016/j.biomaterials.2014.04.032

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Abstract

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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Fluorine; Glass; Bioactive glass; Modelling; Bioactivity
Publisher:	Elsevier
ISSN:	0142-9612
Funders:	Engineering and Physical Sciences Research Council
Date of First Compliant Deposit:	30 March 2016
Date of Acceptance:	10 April 2014
Last Modified:	11 Oct 2023 20:36
URI:	https://orca.cardiff.ac.uk/id/eprint/86980

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