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*

*Kontaktforfatter

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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.

OriginalsprogEngelsk
Artikelnummer119952
TidsskriftJournal of Non-Crystalline Solids
Vol/bind534
Antal sider12
ISSN0022-3093
DOI
StatusUdgivet - 15 apr. 2020

Fingerprint

Bioactive glass
Cooling
cooling
phosphates
molecular dynamics
Phosphates
simulation
Experiments
human body
Molecular dynamics
regeneration
atomic structure
Tissue
dissolving
quenching
histories
Computer simulation
nuclear magnetic resonance
Bioactivity
Chemical analysis

Citer dette

Bhaskar, P., Kumar, R., Maurya, Y., Ravinder, R., Allu, A. R., Das, S., ... Krishnan, N. M. A. (2020). Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations. Journal of Non-Crystalline Solids, 534, [119952]. https://doi.org/10.1016/j.jnoncrysol.2020.119952
Bhaskar, Pratik ; Kumar, Rajesh ; Maurya, Yashasvi ; Ravinder, R. ; Allu, Amarnath R. ; Das, Sumanta ; Gosvami, Nitya Nand ; Youngman, Randall E. ; Bødker, Mikkel Sandfeld ; Mascaraque, Nerea ; Smedskjær, Morten Mattrup ; Bauchy, Mathieu ; Krishnan, N. M. Anoop. / Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations. I: Journal of Non-Crystalline Solids. 2020 ; Bind 534.
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title = "Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations",
abstract = "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.",
author = "Pratik Bhaskar and Rajesh Kumar and Yashasvi Maurya and R. Ravinder and Allu, {Amarnath R.} and Sumanta Das and Gosvami, {Nitya Nand} and Youngman, {Randall E.} and B{\o}dker, {Mikkel Sandfeld} and Nerea Mascaraque and Smedskj{\ae}r, {Morten Mattrup} and Mathieu Bauchy and Krishnan, {N. M. Anoop}",
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Bhaskar, P, Kumar, R, Maurya, Y, Ravinder, R, Allu, AR, Das, S, Gosvami, NN, Youngman, RE, Bødker, MS, Mascaraque, N, Smedskjær, MM, Bauchy, M & Krishnan, NMA 2020, 'Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations', Journal of Non-Crystalline Solids, bind 534, 119952. https://doi.org/10.1016/j.jnoncrysol.2020.119952

Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations. / Bhaskar, Pratik; Kumar, Rajesh; Maurya, Yashasvi; Ravinder, R.; Allu, Amarnath R.; Das, Sumanta; Gosvami, Nitya Nand; Youngman, Randall E.; Bødker, Mikkel Sandfeld; Mascaraque, Nerea; Smedskjær, Morten Mattrup; Bauchy, Mathieu; Krishnan, N. M. Anoop.

I: Journal of Non-Crystalline Solids, Bind 534, 119952, 15.04.2020.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations

AU - Bhaskar, Pratik

AU - Kumar, Rajesh

AU - Maurya, Yashasvi

AU - Ravinder, R.

AU - Allu, Amarnath R.

AU - Das, Sumanta

AU - Gosvami, Nitya Nand

AU - Youngman, Randall E.

AU - Bødker, Mikkel Sandfeld

AU - Mascaraque, Nerea

AU - Smedskjær, Morten Mattrup

AU - Bauchy, Mathieu

AU - Krishnan, N. M. Anoop

PY - 2020/4/15

Y1 - 2020/4/15

N2 - 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.

AB - 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.

U2 - 10.1016/j.jnoncrysol.2020.119952

DO - 10.1016/j.jnoncrysol.2020.119952

M3 - Journal article

VL - 534

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

M1 - 119952

ER -