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

  • In Honor of Larry Hench
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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.

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Acknowledgements

We gratefully acknowledge financial support from the Royal Society (University Research Fellowship) and EPSRC (Standard Grant EP/M004201/1).

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Authors and Affiliations

  1. Department of Chemistry, University College London, London, WC1H 0AJ, UK

    Alexander S. Côté & Antonio Tilocca

  2. New York State College of Ceramics, Alfred University, Alfred, NY, 14802, USA

    Alastair N. Cormack

Authors
  1. Alexander S. Côté
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  2. Alastair N. Cormack
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  3. Antonio Tilocca
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Correspondence to Antonio Tilocca.

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Côté, A.S., Cormack, A.N. & Tilocca, A. Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses. J Mater Sci 52, 9006–9013 (2017). https://doi.org/10.1007/s10853-017-1009-6

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  • DOI: https://doi.org/10.1007/s10853-017-1009-6

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