UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses

Tilocca, A; Cormack, AN; (2010) Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses. LANGMUIR , 26 (1) 545 - 551. 10.1021/la902548f.

Full text not available from this repository.

Abstract

The surface of a bioactive (45S) and a bioinactive (65S) glass composition has been modeled using shell-model classical molecular dynamics simulations. Direct comparison of the two structures allowed Lis to identify the potential role of specific surface features in the processes leading to integration of a bioglass implant with the host tissues, focusing in particular oil the initial dissolution of file glass network. The Simulations highlight file critical role of network fragmentation and sodium enrichment of the surface in determining the rapid hydrolysis and release of silica fragments in solution, characteristic of highly bioactive compositions. Oil file other hand, no correlation hits been found between the surface density of small (two- and three-membered) rings and bioactivity, thus suggesting that additional factors need to be taken into account to fully understand the role of these sites in the mechanism leading to calcium phosphate deposition oil the glass surface.

Type:Article
Title:Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses
DOI:10.1021/la902548f
Keywords:MOLECULAR-DYNAMICS SIMULATIONS, CALCIUM ALUMINOSILICATE GLASS, AB-INITIO, WATER-ADSORPTION, APATITE FORMATION, AMORPHOUS SILICA, GEL, REACTIVITY, BIOGLASS, BIOMATERIALS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

Archive Staff Only: edit this record