Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations

Gambuzzi, Elisa; Pedone, Alfonso; Menziani, Maria Cristina; Angeli, Frédéric; Florian, Pierre; Charpentier, Thibault

doi:10.1016/j.ssnmr.2015.04.003

Cited by 40 publications

(40 citation statements)

References 53 publications

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“…Its gyromagnetic ratio, c 5 28.465 MHzÁT 21 , allows the collection of high-quality spectra at low-medium magnetic fields (< 10 T). For these reasons, the first step in the study of the short and medium range structure of silica based glasses cannot do without the collection of 29 Si MAS NMR spectra.…”

Section: Si Nmrmentioning

confidence: 99%

“…In one of our first papers, [30] we simulated the 29 Si MAS NMR spectra of the MD-derived NAS, CAS, CASN and CSN glass structural models and compared them with the experimental counterparts. Such comparison, which is shown in Figure 2, allowed us to validate our models and to gain new information on the silicon environment in these glasses.…”

Section: Si Nmrmentioning

confidence: 99%

“…These results were used to de-convolute the NMR spectra of the NAS glass in terms of Si(Q Since the knowledge of accurate relationships between NMR parameters and structural properties are extremely useful for extracting structural data from the experimental spectra [11,[68][69][70] we also investigated the correlation between 29 Si d iso and Si-O-T intertetrahedral angles. Figure 3 shows that 29 Si d iso differently correlates with the average Si-O-T angle depending on the Q n speciation.…”

Section: Si Nmrmentioning

confidence: 99%

“…Figure 3 shows that 29 Si d iso differently correlates with the average Si-O-T angle depending on the Q n speciation. It is worth noticing that, as previously observed experimentally [71] and theoretically, [26] the worst correlations were observed for the Ca-containing glasses.…”

Section: Si Nmrmentioning

confidence: 99%

“…We have developed an integrated computational method that combines Molecular Dynamics Simulations, periodic DFT calculations and Spin-effective NMR Hamiltonians which allow us to compute 1D and 2D solid state NMR spectra of all the spin-active nuclei of the periodic table. [11,12] This approach showed to be a decisive interpretative tool for a deeper understanding of the spectral behavior of different cations ( 27 Al, 29 Si, 31 P, 43 Ca, 23 Na) and anions ( 19 F and 17 O) in multicomponent oxide glasses [12,[25][26][27][28][29] and a predictive instrument to map NMR data in a distribution of structural parameters and vice versa. [10,30] In this review, we will describe the computational procedure employed to simulate solid-state NMR spectra and the information on the atomic structure of silicate and aluminosilicate glasses that we have gained by the application of such procedure.…”

Section: Introductionmentioning

confidence: 99%

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Recent advances in solid‐state NMR computational spectroscopy: The case of alumino‐silicate glasses

Pedone

2016

Int J of Quantum Chemistry

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Solid-state NMR spectroscopy and computational approaches such as Molecular Dynamics (MD) simulations and Density Functional Theory have proven to be very useful and versatile techniques for studying the structure and the dynamics of noncrystalline materials if a direct comparison between experiment and theory is established. In this review, the basic concepts in first-principle modeling of solid-state NMR spectra of oxide glasses are presented. There are three theoretical ingredients in the computational recipe. First, classical or ab initio molecular dynamics simulations are employed to generate the structural models of the glasses of interest. Second, periodic Density Functional Theory calculations coupled with the gauge including projector augmented-wave (GIPAW) algorithm form the basis for the ab initio calculations of NMR parameters (chemical shielding and quadrupolar parameters). Finally, Spineffective Hamiltonian are employed to simulate the solid-state NMR spectra directly comparable with the experimental counterparts. As an example of this methodology, the investigation of the local and medium range structure of Na-Ca silicate and aluminosilicate glasses that are usually employed as simplified models for basaltic, andesitic and rhyolitic magmas will be reported. We will show how the direct comparison of the theoretical NMR spectra of MD derived structural models with the experimental counterparts allows gaining new insights into the atomistic structure of very complex oxide glasses.

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Section: Si Nmrmentioning

confidence: 99%

Section: Si Nmrmentioning

confidence: 99%

Section: Si Nmrmentioning

confidence: 99%

Section: Si Nmrmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Recent advances in solid‐state NMR computational spectroscopy: The case of alumino‐silicate glasses

Pedone

2016

Int J of Quantum Chemistry

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Structure Analysis and Properties Calculations

Presti

Muniz‐Miranda

Tavanti

et al. 2022

Atomistic Simulations of Glasses

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First‐Principles Computation ofNMRParameters in Solid‐State Chemistry

Cuny

Gautier

Halet

2017

Handbook of Solid State Chemistry

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First‐principles calculations ofNMRparameters have been the subject of intense researches over the last decades both from a scientific challenge point of view and the importance of their applications in materials science. In particular, the last 15 years have seen fundamental breakthroughs in this domain with the development of several approaches specifically devoted to the calculation of NMR parameters such as quadrupolar couplings, chemical shifts, and J couplings in solid‐state systems. In this chapter, we will describe these different approaches highlighting their strengths, their limitations, and their range of applications. This will then be illustrated by a number of educational examples from different areas of materials science for which the synergy between theoretical calculations of NMR parameters and experimental studies have allowed to answer complex chemical topics.

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Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations

Cited by 40 publications

References 53 publications

Recent advances in solid‐state NMR computational spectroscopy: The case of alumino‐silicate glasses

Recent advances in solid‐state NMR computational spectroscopy: The case of alumino‐silicate glasses

Structure Analysis and Properties Calculations

First‐Principles Computation ofNMRParameters in Solid‐State Chemistry

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