Demian Riccardi, Ph.D.
Abstract
NMR spectroscopy experiments show that the shielding of 19F nuclei depends on temperature, pressure, and concentration for aqueous alkali fluoride solutions. We use multiscale modeling to quantify the role of ion-solvent and ion-ion interactions in observed resonance frequency shifts. Molecular dynamics simulations with polarizable forcefields are used to explore the atomistic details of how ion-ion and ion-solvent interactions change with temperature, pressure, and concentration. Robust molecular parameters for explaining the experimental trends are revealed. These molecular parameters are refined through direct comparison with experiment using quantum chemical calculations of NMR shielding tensors in a cluster-continuum framework. Contributions from direct and indirect interactions are further dissected to both validate the level of theory and to clarify the shielding effects from counter ions and solvent.
When: January 23, 2026
Where: North Classroom 1535
Time: 11:00 am - 12:00pm