Although there is a consensus on the theoretical underpinnings of anomalous screening, a clear and quantitative relationship between model systems and experiment observations remains elusive. Herein, we build on our previous study to connect liquid state theory, molecular simulations, and experiment to the study of ion correlation in concentrated electrolytes. Because of the long-length scale nature of anomalous screening phenomena reduced descriptions (<i>e.g. </i>lattice models, charged hard-spheres in a dielectric) of the phenomena are necessary. These reduced descriptions are able the capture the salient features of screening as a function of concentration. The challenge is in connecting theory to molecular simulations and experiment. This research presented will produce a molecular picture, namely the role of water and an accurate treatment of short-range interactions (both through empirical and quantum density functional based interaction potentials) that gives rise to anomalous screening in electrolytes. Our presentation will discuss and identify how different descriptions in the short-range interactions give rise to the phenomena of screening in Coulomb systems as determined by experiment.

Ion correlations in concentrated electrolytes: Simulation, theory, and experiment

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.