“Molecular Dynamics Simulations Reveal Impact of Solvent Packing Tightness on Sodium Ion Desolvation Energy Barrier at Na-Insertion Electrode Materials”

https://pubmed.ncbi.nlm.nih.gov/38095112

This study uses molecular dynamics simulations to reveal that the tightness of solvent packing at the electrode surface is a key factor determining the desolvation energy barrier of sodium ions at Na-insertion electrode materials, Na3V2(PO4)3 and Na3V2(PO4)2F3, explaining their differing interfacial ion transport properties.