Bioactive sol-gel glasses at the atomic scale: the complementary use of advanced probe and computer modeling methods

Jamieson K. Christie, Alastair N. Cormack, John V. Hanna, Richard A. Martin, Robert J. Newport*, David M. Pickup, Mark E. Smith

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Sol-gel-synthesized bioactive glasses may be formed via a hydrolysis condensation reaction, silica being introduced in the form of tetraethyl orthosilicate (TEOS), and calcium is typically added in the form of calcium nitrate. The synthesis reaction proceeds in an aqueous environment; the resultant gel is dried, before stabilization by heat treatment. These materials, being amorphous, are complex at the level of their atomic-scale structure, but their bulk properties may only be properly understood on the basis of that structural insight. Thus, a full understanding of their structure-property relationship may only be achieved through the application of a coherent suite of leading-edge experimental probes, coupled with the cogent use of advanced computer simulation methods. Using as an exemplar a calcia-silica sol-gel glass of the kind developed by Larry Hench, in the memory of whom this paper is dedicated, we illustrate the successful use of high-energy X-ray and neutron scattering (diffraction) methods, magic-angle spinning solid-state NMR, and molecular dynamics simulation as components to a powerful methodology for the study of amorphous materials.

Original languageEnglish
Pages (from-to)147–153
Number of pages7
JournalInternational Journal of Applied Glass Science
Volume7
Issue number2
Early online date15 Apr 2016
DOIs
Publication statusPublished - Jun 2016

Bibliographical note

This is the peer reviewed version of the following article: Christie, J. K., Cormack, A. N., Hanna, J. V., Martin, R. A., Newport, R. J., Pickup, D. M., & Smith, M. E. (2016). Bioactive sol-gel glasses at the atomic scale: the complementary use of advanced probe and computer modeling methods. International Journal of Applied Glass Science, 7(2), 147–153, which has been published in final form at http://dx.doi.org/10.1111/ijag.12196. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.

Funding: EPSRC and STFC awards

Keywords

  • characterization
  • molecular dynamics
  • neutron diffraction
  • sol-gel bioactive glasses
  • solid state NMR
  • X-ray diffraction

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