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Modelling the Onset of Phase Separation in CaO-SiO2-CaCl2 Chlorine-Containing Silicate Glasses

Swansbury, Laura Ann, Mountjoy, Gavin, Chen, Xiaojing, Karpukhina, Natalia, Hill, Robert G. (2017) Modelling the Onset of Phase Separation in CaO-SiO2-CaCl2 Chlorine-Containing Silicate Glasses. The Journal of Physical Chemistry B, 121 (22). pp. 5647-5653. ISSN 1520-6106. E-ISSN 1520-5207. (doi:10.1021/acs.jpcb.7b02986)

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https://doi.org/10.1021/acs.jpcb.7b02986

Abstract

The addition of chlorine into a bioactive glass composition is expected to reduce its abrasiveness and increase its bioactivity which is important for dental applications such as toothpastes. There is a lack of information and understanding regarding the structural role of chlorine in chlorine-containing bioactive silicate glasses. This has prompted classical core-shell model molecular dynamics simulations of (50-x/2)CaO-(50-x/2)SiO2-xCaCl2 glasses to be performed, where x ranges from x=0.0 to x=43.1 mol% CaCl2. These ternary glasses are advantageous for a fundamental study because they do not have additional network former (e.g. phosphorus) or modifier (e.g. sodium) ions typically found in bioactive glass compositions. The (50-x/2)CaO-(50-x/2)SiO2-xCaCl2 glasses were seen to become phase separated around the x=16.1 mol% CaCl2 composition and chlorine predominantly coordinated with calcium. These findings provide a solid foundation for further computational modelling work on more complex chlorine-containing bioactive glass compositions.

Item Type: Article
DOI/Identification number: 10.1021/acs.jpcb.7b02986
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Michael Woods
Date Deposited: 19 May 2017 13:23 UTC
Last Modified: 27 Jan 2020 04:09 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/61792 (The current URI for this page, for reference purposes)
Mountjoy, Gavin: https://orcid.org/0000-0002-6495-2006
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