Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid.

ABSTRACT: This work implements a methodology for studying quadrupolar nuclear spin relaxation in ionic liquids. The dynamic behavior of the ions in the liquid is described by ab initio molecular dynamics (aiMD) with forces obtained from density functional theory (DFT) calculations with periodic boundary conditions and a non-hybrid functional. The electric field gradient (EFG) driving the quadrupolar relaxation was calculated with free boundary conditions, using clusters that contained the ion of interest surrounded by two coordination shells treated quantum mechanically and augmented with a solvation model. Tests showed that EFG calculations using only the first coordination shell, containing five nearest neighbors, also provide a suitable model, because the relaxation rates differ by no more than 4

SUBMITTER: Vidal LN 

PROVIDER: S-EPMC12831640 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature