Investigating zinc-doped silicate-based trinary glass using computational chemistry: A study on interatomic interaction, dissolution behavior, and antibacterial efficiency

A Moghanian and R Farmani and A Tayebi and N Kolivand and S Safaee, JOURNAL OF NON-CRYSTALLINE SOLIDS, 669, 123804 (2025).

DOI: 10.1016/j.jnoncrysol.2025.123804

Molecular dynamics (MD) simulations were employed to investigate the structural and dissolution behavior of silicate-based Zn-doped glasses with a composition of 60SiO2-(40-x)CaO-xZnO (x = 1, 5, 10, 15, 20 mol%), labeled Zn1-Zn20. Using LAMMPS, the short- and medium-range order structures were analyzed. Short-range properties matched previous studies, validating the potential parameters, while bridging oxygens (BOs) and non-bridging oxygens (NBOs) remained unchanged, showing that ZnO substitution did not alter oxygen behavior. Zn20 had the highest density (2.82 g/cm3) versus 2.62 g/cm3 for Zn1, which was attributed to Zn's higher molar mass. Network connectivity (NC) was slightly lower in Zn1 and Zn5 (2.71) than at higher Zn contents (2.73), suggesting lower solubility at higher ZnO contents. The clustering increased with ZnO as RCa-Ca increased from 1.05 (Zn1) to 1.31 (Zn20). ICP-AES after 72 h in SBF showed reduced Si release (30 ppm Zn1 vs. 12 ppm Zn20) and higher pH (7.45 +/- 0.045 Zn1 vs. 7.590 +/- 0.048 Zn20). Antibacterial tests against Escherichia coli revealed that Zn5 had the strongest effect (***p < 0.001). Overall, unlike previous studies that focused only on experiments, this work combined MD simulations and experiments to identify Zn5 as the optimized composition, showing efficient solubility, dissolution, and antibacterial activity, making it promising for biomedical and tissue engineering.

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