Bhaskar, Pratik and Kumar, Rajesh and Maurya, Yashasvi and Ravinder, R and Allu, Amarnath R and Das, Sumanta and Gosvami, Nitya Nand and Youngman, Randall E and Bodker, Mikkel S and Mascaraque, Nerea and Smedskjaer, Morten M and Bauchy, Mathieu and Krishnan, N M Anoop (2020) Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations. Journal of Non-Crystalline Solids, 534. Art No-119952. ISSN 0022-3093

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Due to its ability to bond with living tissues upon dissolution, 45S5 bioglass and related compositions materials are extensively used for the replacement, regeneration, and repair of hard tissues in the human body. However, the details of its atomic structure remain debated. This is partially due to the non-equilibrium nature of glasses, as their non-crystalline structure is highly dependent on their thermal history, namely, the cooling rate used during quenching. Herein, combining molecular dynamics (MD) simulations with cooling rates ranging over several orders of magnitude and experimental studies using nuclear magnetic resonance (NMR), we investigate the structure of the nominal 45S5 bioglass composition. These results suggest that the MD simulation results when extrapolated to experimental cooling rates can provide a reasonable estimate of the structure of 45S5 bioglass. Finally, based on these results, we suggest the propensity of the phosphate group to form isolated orthophosphate species. Overall, these results reconcile the simulation and experimental results on the structure of 45S5 bioglass, and particularly on the speciation of the phosphate group, which may be key in controlling the bioactivity of 45S5 bioglass.

Item Type: Article
Subjects: Glass
Divisions: Glass
Depositing User: Bidhan Chaudhuri
Date Deposited: 05 Feb 2021 11:19
Last Modified: 05 Feb 2021 11:19

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