Computational interpretation of 23Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses

Elisa Gambuzzi (1) , Thibault Charpentier (2) , Maria Cristina Menziani (1) , Alfonso Pedone (3)

1 UNIMORE - Università degli Studi di Modena e Reggio Emilia = University of Modena and Reggio Emilia
2 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
3 Department of Chemical and Geological Sciences [Modena]

Abstract Molecular dynamics, density functional theory calculations and 23Na NMR experiments have been used to inspect the chemical and structural characteristics of the Na environment in soda-lime silicate (CSN) and aluminosilicate (CASN) glasses. The use of an improved 3QMAS pulse sequence has allowed a clear identification of different Na sites. Average coordination numbers have been extracted by fitting the 23Na 3QMAS spectra with the computed NMR parameters. The results show that the 23Na δiso values correlate with the average 〈Na–O〉 distances only when the different coordination numbers are explicitly taken into account.

Domaines: Chimie-Physique [physics.chem-ph]

Elisa Gambuzzi, Thibault Charpentier, Maria Cristina Menziani, Alfonso Pedone. Computational interpretation of 23Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses. Chemical Physics Letters, 2014, 612, pp.56-61. ⟨10.1016/j.cplett.2014.08.004⟩. ⟨hal-01157473⟩