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Molecular dynamics modelling of the structure of bioactive (Ca0)0.3(SiO2)0.7 sol-gel

Mead, R.N., Mountjoy, Gavin (2006) Molecular dynamics modelling of the structure of bioactive (Ca0)0.3(SiO2)0.7 sol-gel. Materials Science Forum, 514 . pp. 1059-1063. ISSN 0255-5476. (doi:10.4028/www.scientific.net/MSF.514-516.1059) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:9914)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx/doi.org/10.4028/www.scientific.net/MSF.5...

Abstract

Enhanced bioactivity has been observed for amorphous CaO-SiO2 sol-gels with 30mol% CaO, and several structural techniques have recently been used to investigate the structural basis for this bioactivity. The current work presents the first detailed atomic model of (CaO)0.3(SiO2)0.7 solgel after heat treatment at 600°C, produced using molecular dynamics. The model contains 1056 atoms in cubic box with length 24.1Å, and specifically incorporates hydroxyl groups which are characteristic of the sol-gel. The model is in good agreement with experimental X-ray and neutron diffraction results. Inspection of the model shows a network of SiO4 tetrahedra with an average connectivity of approximately 3. Ca have coordination of NCaO=5.3, in agreement with experimental results. On average, each Ca is surrounded by 4 other Ca, and visual inspection shows several large clusters of Ca. These clusters should influence the dissolution of Ca, and hence the bioactivity of (CaO)0.3(SiO2)0.7 sol-gel.

Item Type: Article
DOI/Identification number: 10.4028/www.scientific.net/MSF.514-516.1059
Additional information: Source: ADVANCED MATERIALS FORUM III, PTS 1 AND 2
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Gavin Mountjoy
Date Deposited: 06 Sep 2008 20:31 UTC
Last Modified: 27 Jan 2020 04:01 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/9914 (The current URI for this page, for reference purposes)
Mountjoy, Gavin: https://orcid.org/0000-0002-6495-2006
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