New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

An integrated computational method that couples classical molecular dynamics simulations with density functional theory calculations has been used to simulate the solid-state 17O and 23Na MQMAS, 29Si, 31P, and 23Na static and MAS NMR spectra of the 45S5 Bioglass structural models with up to 248 atom... View More