A critical evaluation of barium silicate glass network polymerization

• Q n speciation analysis in BaO-SiO 2 glasses without a-priori assumptions. Raman scattering cross-sections derived from comparison between and NMR spectra. Speciation experimental MD simulation results. The state of polymerization barium silicate ( x BaO· (1-x) SiO , 0.28 ≤ 0.45) has been studied by both experiment (Raman, static MAS 29 Si spectroscopy) molecular dynamics simulations (Vashishta-Rahman Du-Cormack potentials). No a priori assumptions were made about the number species, specific mean nor presence or absence ‘free’ oxygen species. This allowed us to test relationships these structural aspects. site interconversion equilibrium constants K Q2 Q3 found be 0.07 0.05±0.02 NMR, 0.14±0.07 0.07±0.01 respectively. species distribution was used determine for 1 3 as 1.01±0.15, ∼1.1, 1.14±0.04, respectively, although some compositional dependence found. 4 cross-section displays unique behavior approaching 0 at 38% BaO. more accurate framework paves way future studies establish meaningful structure−property glasses.