The question of ion-pairing in sodium chloride has puzzled scientists for decades, with no clear consensus on the relative stability of contact versus solvent-separated ion pairs due to the delicate balance of interactions involved.
Published in the Journal of Physical Chemistry Letters J. Phys. Chem. Lett. 2024, 15, 23, 6081–6091, our latest research utilizes explicitly-correlated electronic structure methods to train Machine Learning Potentials, providing clarity on this issue. We demonstrate that the energy states of paired and solvent-shared ions are remarkably close.
Congratulations to Niamh for this significant contribution!