Abstract
The relation existing between water transport in glass, topology, chemical elements (network former and charge compensator), and their structural role in glass were investigated through glass topology modeling, glass and water structure analyses, and water diffusion characterization. Two series of aluminosilicate glasses with and without boron and having various ratios of charge compensators CaO/Na2O were used. The glass structure was characterized using Raman spectroscopy and nuclear magnetic resonance. Their topologies, i.e., the density of bottlenecks and the interstitial sites, were obtained by molecular dynamics. For glasses without boron, the substitution of Na by Ca leads to the strengthening of the glass network. The results are similar for glasses with boron except if the amount of Na is not sufficient. In this case, a part of Ca is required as a charge compensator for AlO4 and BO4 units. This last result is important since it highlights that the presence of boron and the CaO/Na2O ratio drives th...
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