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Macroscopic nuclear spin diffusion constants of rotating polycrystalline solids from first-principles simulation.

Meghan E Halse1, Alexandre Zagdoun1, Jean-Nicolas Dumez1

  • 1Université de Lyon, Institut de Sciences Analytiques (CNRS/ENS Lyon/UCB Lyon1), Centre de RMN à très hauts champs, 5 rue de la Doua, 69100 Villeurbanne, France.

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|April 2, 2015
PubMed
Summary

A new method calculates nuclear spin diffusion constants directly from crystal structures using first-principles simulations. This approach simulates spin diffusion, enabling quantitative analysis and offering insights into polarization transport in various materials.

Keywords:
Low-order correlations in Liouville space (LCL)Numerical simulationPolarization transportSolid-state NMR

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Area of Science:

  • Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy
  • Computational materials science
  • Quantum chemistry

Background:

  • Nuclear spin diffusion is crucial for understanding relaxation and polarization transport in materials.
  • Current methods for determining spin diffusion constants often rely on experimental measurements, which can be complex and time-consuming.
  • Directly calculating spin diffusion from atomic structures remains a significant challenge in computational solid-state NMR.

Purpose of the Study:

  • To introduce a novel first-principles method for quantitatively calculating nuclear spin diffusion constants directly from crystal structures.
  • To validate the method's accuracy by comparing results with existing literature values and expected trends.
  • To demonstrate the method's applicability to both protonated and non-protonated systems.

Main Methods:

  • Utilized the first-principles low-order correlations in Liouville space (LCL) method to simulate spin diffusion.
  • Incorporated magic-angle spinning (MAS) and powder averaging into the simulations, starting from basic atomic geometry.
  • Fitted the LCL simulation results to the 3D diffusion equation to extract quantitative spin diffusion constants.

Main Results:

  • Successfully calculated (1)H spin diffusion constants in ice and L-histidine, showing good agreement with literature values for polymers.
  • Observed expected trends in diffusion constants with respect to magic-angle spinning rate and nuclear spin density.
  • Demonstrated the capability to model (13)C spin diffusion in diamond, indicating potential for non-protonated systems.

Conclusions:

  • The developed first-principles LCL method provides a direct and quantitative route to determine nuclear spin diffusion constants from crystal structures.
  • This computational approach offers a valuable tool for predicting and understanding spin diffusion phenomena in diverse materials.
  • The method holds promise for advancing research in areas like polarization transport, particularly in systems without abundant protons.