Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

Ruiz Hernandez, Sergio, Ainsworth, Richard I. and de Leeuw, Nora 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

[img]
Preview
PDF - Published Version
Available under License Creative Commons Attribution.

Download (1MB) | Preview

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: 05 Nov 2019 03:48
URI: http://orca.cf.ac.uk/id/eprint/92020

Citation Data

Cited 4 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics