Quadrupolar ²³Na⁺ NMR relaxation as a probe of subpicosecond collective dynamics in aqueous electrolyte solutions.

ABSTRACT: Nuclear magnetic resonance relaxometry represents a powerful tool for extracting dynamic information. Yet, obtaining links to molecular motion is challenging for many ions that relax through the quadrupolar mechanism, which is mediated by electric field gradient fluctuations and lacks a detailed microscopic description. For sodium ions in aqueous electrolytes, we combine ab initio calculations to account for electron cloud effects with classical molecular dynamics to sample long-time fluctuations, and obtain relaxation rates in good agreement with experiments over broad concentration and temperature ranges. We demonstrate that quadrupolar nuclear relaxation is sensitive to subpicosecond dynamics not captured by previous models based on water reorientation or cluster rotation. While ions af

SUBMITTER: Chubak I 

PROVIDER: S-EPMC9816157 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature