Molecular dynamics simulations of bio-active phosphate-based glass surfaces

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Ainsworth, Richard I. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Molecular dynamics simulations of bio-active phosphate-based glass surfaces. Journal of Non-Crystalline Solids 451 , pp. 131-137. 10.1016/j.jnoncrysol.2016.06.004

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Abstract

Classical molecular dynamics (MD) simulations were used to study the structural changes in the surfaces of biocompatible phosphate glasses with compositions (P2O5)0.45(CaO)x(Na2O)0.55 − x (x = 30, 35, 40) to evaluate their effect on the solubility of the material. Direct comparison of the data for the three compositions highlighted the critical role that an enhancement in Na+ concentration plays in the hydrolysis of the material, which is responsible for the release of network components into solution. The calculations also confirm that the most soluble material is (P2O5)0.45(CaO)0.30(Na2O)0.25, has the lowest calcium coordination number, thereby causing fewer cross links to phosphate chains.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Molecular dynamics; Dissolution; Phosphate; Bioactive glass
Publisher:	Elsevier
ISSN:	0022-3093
Funders:	Enginnering and Physical Sciences Research Council
Date of First Compliant Deposit:	20 June 2016
Date of Acceptance:	5 June 2016
Last Modified:	04 May 2023 23:15
URI:	https://orca.cardiff.ac.uk/id/eprint/92020

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