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Journal of Materials Science
Erschienen in: Journal of Materials Science 15/2017

27.03.2017 | In Honor of Larry Hench

Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses

verfasst von: Alexander S. Côté, Alastair N. Cormack, Antonio Tilocca

Erschienen in: Journal of Materials Science | Ausgabe 15/2017

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Abstract

Unlike melt-derived bioactive glasses, obtaining realistic models of sol–gel glasses represents a significant challenge for current simulation methods, due to the need to accurately reproduce the dynamical evolution in an aqueous solution starting from the precursors. Here we discuss the advantages of using reactive molecular dynamics in this context, by reviewing recent studies where the approach has been applied to examine the initial transformation of realistic precursor solutions. Moreover, we discuss additional results illustrating the gradual formation of clusters and rings in the presence of calcium, which corroborate our recent analysis and further highlight the importance of reactive molecular dynamics for guiding future computational studies of sol–gel biomedical glasses.
Vorheriger Artikel MAS-NMR support for Hench model in the case of bioactive glass microspheres
Nächster Artikel Effect of strontium inclusion on the bioactivity of phosphate-based glasses

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Metadaten
Titel
Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses
verfasst von
Alexander S. Côté
Alastair N. Cormack
Antonio Tilocca
Publikationsdatum
27.03.2017
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 15/2017
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-017-1009-6

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