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- W2320304995 abstract "Classical molecular dynamics simulations, density functional theory calculations, and spin-effective Hamiltonians have been used to simulate the 17O MAS and 3QMAS NMR spectra of Ca–Na silicate and aluminosilicate glasses and melts employed as simplified models for basaltic, andesitic, and rhyolitic magmas. The direct comparison of the theoretical NMR spectra of molecular dynamics derived structural models with the experimental counterparts available in the literature has allowed the investigation of the nature of nonframework cation mixing and the extent of intermixing among framework units in Na–Ca aluminosilicate glasses. In particular, in agreement with previous experimental evidence, the results show a nonrandom distribution of the network-modifying Ca and Na in soda-lime glasses with the prevalence of dissimilar Na–Ca pairs around nonbridging oxygens. The oxygen sites are not completely resolved in the MAS spectra of the aluminosilicate glasses. On the contrary, in the 17O 3QMAS spectra the multiple ..." @default.
- W2320304995 created "2016-06-24" @default.
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- W2320304995 date "2012-07-03" @default.
- W2320304995 modified "2023-10-18" @default.
- W2320304995 title "Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from <sup>17</sup>O Solid State NMR Computational Spectroscopy" @default.
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- W2320304995 doi "https://doi.org/10.1021/jp304802y" @default.
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