Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations

Pratik Bhaskar, Rajesh Kumar, Yashasvi Maurya, R. Ravinder, Amarnath R. Allu, Sumanta Das, Nitya Nand Gosvami, Randall E. Youngman, Mikkel Sandfeld Bødker, Nerea Mascaraque, Morten Mattrup Smedskjær, Mathieu Bauchy, N. M. Anoop Krishnan*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

10 Citations (Scopus)


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.

Original languageEnglish
Article number119952
JournalJournal of Non-Crystalline Solids
Number of pages12
Publication statusPublished - 15 Apr 2020


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