Ion Effects in Aqueous Electrolyte Solutions from Ab Initio Derived Neural Network Potentials

Explore the intricacies of ion effects on water structure and dynamics in aqueous electrolyte solutions through a seminar presented by Dr Shuwen Yue from MIT. Delve into the application of neural network potentials trained on DFT predictions using the SCAN functional to study specific ion effects following the Hofmeister series. Discover how kosmotropic and chaotropic ions influence water mobility in bulk electrolyte solutions. Learn about the advantages of using neural networks to overcome limitations of conventional empirical force fields in representing water dynamics across various concentrations. Examine the underlying mechanisms of ion-induced water structure and mobility for alkali halide ions (KCl, CsCl, NaBr, NaCl) in bulk solution. Gain insights from this 21-minute Lennard-Jones Centre discussion group seminar, originally presented on October 17, 2022, to enhance understanding of ion solvation characteristics at a first principles level of accuracy.