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

The Journal of Physical Chemistry. B
Laura A SwansburyRobert Hill

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 43.1 mol % CaCl2. These ternary glasses are advantageous for a fundamental study because they do not have additional network formers (e.g., phosphorus pentoxide) or modifiers (e.g., sodium) 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 modeling work on more complex chlorine-containing bioactive glass compositions.

References

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Mar 22, 2013·The Journal of Physical Chemistry. B·Gianluca MalavasiMaria Cristina Menziani
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Feb 23, 2017·Physical Chemistry Chemical Physics : PCCP·Xiaojing ChenRobert G Hill
Jun 28, 2013·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Ashutosh GoelJosé M F Ferreira

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Citations

Jan 24, 2018·Scientific Reports·Xiaojing ChenNatalia Karpukhina
Mar 3, 2018·The Journal of Physical Chemistry. B·Alfonso PedoneNatalia Karpukhina
Dec 24, 2021·Journal of Materials Science. Materials in Medicine·Usanee PantulapAldo R Boccaccini

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