PREDICTION OF DISSOLUTION-INDUCED STRUCTURAL MODIFICATION IN LITHIUM ALUMINATE BORATE GLASS: COMPUTATIONAL MODELLING
DOI:
https://doi.org/10.11113/jurnalteknologi.v88.24806Keywords:
Bioactive Glass, Borate, FTIR, Gaussian, ComputationalAbstract
Borate-based bioactive glass systems became interesting due to their faster degradation rate and better conversion into hydroxyapatite-like complex structures than silicate glasses. Unravelling the mechanism of structural modification and biomineralization in borate bioactive glass remains challenging. Thus, a computational model study was conducted to predict the dissolution-assisted structural changes in the lithium aluminate borate glass (LABG). The model simulation results were validated by the Fourier transformed infrared (FTIR) spectral analysis of LABG (of the form 0.48Li2O-0.48B2O3-0.4Al2O3) referred in [1]. Deionised water (DIW) dissolution-mediated changes in the molecular networks of the glasses were ascertained from the experimental FTIR band characteristics. The interaction of the glass network structures with DIW were determined by modelling five molecular clusters (in microcrystalline phase) matched to the experimental configuration. The selected clusters were based on the Li3Al(BO3)2 crystal structure comparable to the experimental glass. The density functional theory (DFT) calculation on these optimized clusters was performed using Gaussian 09. The geometrical analyses were carried out at various dissolution periods (0, 3, 7 and 14 days) to compare with the experimental FTIR spectra. The glass after 3 days of dissolution showed the existence of two clusters accompanied by an ambiguous IR peak corresponding to the stretching vibration of [BO3]-2 together with two non-bridging oxygen. It was asserted that the proposed computational approach for the dissolution-enabled network structural modifications in LABG can be useful to predict various mechanisms in bioactive glass evolution.
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