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Quadrupolar NMR Relaxation as a Local Probe of Collective Dynamics in Aqueous Alcaline and Alcaline-Earth Chlorides Solutions by Wolf, Matthieu; Chubak, Iurii; Rotenberg, Benjamin is a scholarly article available to read on EtoBox.

What is Quadrupolar NMR Relaxation as a Local Probe of Collective Dynamics in Aqueous Alcaline and Alcaline-Earth Chlorides Solutions about?

While nuclear magnetic resonance (NMR) provides valuable insights into the local environment of many nuclei, the unambiguous interpretation of the signal in terms of microscopic dynamics is often difficult, particularly when the quadrupolar relaxation mechanism comes into play. Here, we investigate the quadrupolar NMR relaxation of cations and anions in aqueous alcaline and alcaline-earth chlorides solutions, across a broad range of salt concentrations. Using a combination of DFT calculations and classical molecular dynamics simulations, we compute the electric field gradient (EFG) fluctuations over the relevant time scales. Predicted NMR relaxation rates are in good agreement with experiments from the literature. As previously reported for NaCl, we find that the increase in relaxation rate with salt concentration is primarily driven by the slowing of EFG fluctuations, while changes in the static variance of the EFG play a minor role. We highlight some specific features for smaller and divalent cations compared to the other monovalent ones. Additionally, we assess the relevance of the Stokes-Einstein-Debye model, frequently used to analyze NMR relaxation experiments, for these aque

Author

Wolf, Matthieu; Chubak, Iurii; Rotenberg, Benjamin

Published

2025

Language

EN