First-Principles NMR of Glass
A new approach for glass NMR structural studies: the in silico NMR spectrocopy

GIPAW calculations performed using MD trajectory allow one to investigate the temperature
tempendance of NMR spectra (Here for a 60SiO2-40Na2O glass). This also open mayperspectives such as predicting relaxation times from from first-principles. Exp. Data coll. With P. Florian, CNRS CEMTHI.

Thanks to recent advances in computational methodologies, Solid State NMR spectroscopy can now be efficiently combined with First-principles calculations of NMR parameters (using the DFT GIPAW method) and Molecular Dynamics Simulations. Among others, the MD-GIPAW methodology  is powerful approach for :

  • Assessement of Glass Structure models with experimental NMR data
  • Devising new  methods for the processing and interpretation of NMR data
  • Improving our undertanding of structure/NMR relationships.

We are currently applying and developping new computational approaches

  • for glasses of  complex compositions (Biocompatible Glasses, Nuclear Waste glasses)
  • for acounting for dynamical effects (vibrations, ionic diffusion) towards a Relaxation from first -principles approach.
  • for the simulation of more complex experiments such as those involving extensive spin dynamics simulations (correlation spectroscopy Dipolar recoupling  REDOR, J-couplings, Dipolar multiquantum correlations, ...)
 

References

A review paper:
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids,
Solid State Nuclear Magnetic Resonance 2011.

Application:
Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations
Geochimica et Cosmochimica Acta, 2011.

Application:
New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations,
Chemistry of materials 2010.

Simulation of NMR spectra from MD:
Multinuclear NMR Study of the CaSiO3 Glass: Simulation from First-Principles,
Phys. Chem. Chem. Phys 2010.

See also Thibault Charpentier, personal web page.

 

Maj : 13/06/2016 (1911)

 

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