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Structural effects of incorporating Cu+ and Cu2+ ions into silicate bioactive glasses using molecular dynamics simulations

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posted on 2023-05-19, 15:02 authored by Mitra Soorani, Elisa MeleElisa Mele, Jamieson ChristieJamieson Christie

Copper oxide containing bioactive glasses have drawn attention because of their unique properties as biomaterials for targeted tissue engineering applications. This is due to their ability to act as stimulants for new tissue formation. In the present manuscript, we aim to study the structure and properties of copper incorporated bioactive glass 45S5 using molecular dynamic simulations using newly parameterized interaction potentials for Cu+-O and Cu2+-O oxides. The role of copper oxides in 45S5 glasses was elucidated by studying a series of glasses with compositions 46.1 mol% SiO2, 26.9 mol% CaO, 24.4 mol% Na2O, and 2.6 mol% P2O5 in which CuO (10, 15, and 20 mol%) was progressively substituted for Na2O. The local environment of Cu+ and Cu2+ ions within the glasses was explored and the ratio was calculated theoretically. The findings indicate that both Cu+ ions with a three-fold coordination and Cu2+ ions coordinated by six oxygen atoms participate in the silica network as network modifiers. The impact of Cu+ and Cu2+ ions on the overall glass network connectivity was likely to be small. The ratio of Cu+ : Cutotal has been found to increase with an increase in the content of CuO in the structure of the studied glasses. In the computational study of the glasses, the network connectivity was used to predict their bioactivity. From our study, it was concluded that incorporating Cu+ and Cu2+ ions in the structure of 45S5 glasses favours the bioactivity of these glasses.

Funding

EPSRC and MRC Centre for Doctoral Training in Regenerative Medicine

Engineering and Physical Sciences Research Council

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UK Research and Innovation (UKRI)

History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Chemical Engineering

Published in

Materials Advances

Volume

4

Issue

9

Pages

2078 - 2087

Publisher

Royal Society of Chemistry

Version

  • VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This is an Open Access Article. It is published by the Royal Society of Chemistry under the Creative Commons Attribution 3.0 Unported Licence (CC BY). Full details of this licence are available at: https://creativecommons.org/licenses/by/3.0/

Acceptance date

2023-03-06

Publication date

2023-03-17

Copyright date

2023

eISSN

2633-5409

Language

  • en

Depositor

Dr Jamieson Christie. Deposit date: 18 May 2023

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