| Title |
Structure-Property Relationships and Antibacterial Activity of Fluoride-Containing Zinc Borosilicate Glasses |
| Authors |
(Junhyuk Shin) ; (Minseong Hwang) ; (Youngseok Kim) ; (Bongki Ryu) ; (Jaeyeop Chung) |
| DOI |
https://doi.org/10.3365/KJMM.2026.64.9.808 |
| ISSN |
1738-8228(ISSN), 2288-8241(eISSN) |
| Keywords |
Antibacterial activity; Glass structure; Molecular Dynamics simulation; Oxyfluoride glass |
| Abstract |
The structure-property relationships of xCaF2-(20-x)CaO-20ZnO-50B2O3-10SiO2 glasses (x = 0, 5, 10, 15, and 20 mol%) were investigated using experimental characterization and molecular dynamics (MD) simulations. The 29Si and 11B magic-angle spinning nuclear magnetic resonance spectra, supported by MD-derived Qn distributions, revealed locally polymerized Si/B structural unit resulting from the suppression of non-bridging oxygens. Structural analyses indicated that highly electronegative fluorine preferentially bonds with modifier cations (Ca2+ and Zn2+), forming stable [Ca-F] and [Zn-F] species. Although these local bonds are stable, the single-bond nature of fluorine perturbs the three-dimensional network connectivity, thereby promoting atomic clustering and creating loosely packed, percolated diffusion channels. Consequently, MD-derived mean square displacement and inductively coupled plasma-optical emission spectrometry results demonstrated enhanced diffusivity and increased Ca2+ and Zn2+ release with higher CaF2 content, which is attributed to the expanded free volume within these modifier-rich pathways. Fourier transform infrared spectroscopy analysis confirmed that a higher fluorine substitution suppressed hydroxyl group formation, reduces OH band intensity, and increased the zeta potential. The resulting ion release contributes positively to the antibacterial performance, achieving 99.9% bacterial reduction against Escherichia coli and Staphylococcus aureus after 24 h. Cytotoxicity tests confirmed that all compositions are nontoxic, indicating excellent biocompatibility. These results provide molecular-level insights into how fluorine incorporation modulates glass structures and dissolution dynamics, thereby offering practical guidance for the design of multifunctional antibacterial and bioactive glasses. |