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

AS Cote and AN Cormack and A Tilocca, JOURNAL OF MATERIALS SCIENCE, 52, 9006-9013 (2017).

DOI: 10.1007/s10853-017-1009-6

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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