Physical Chemistry Seminar: Decoding Aqueous Interfaces with molecular dynamic simulations and surface-specific spectroscopies

Zoom: https://tau-ac-il.zoom.us/j/87541233641?pwd=RlQ3R01PYnFwSFZsWUN0MzRSMWo2Zz09

Abstract:

Understanding aqueous liquid/air and liquid/solid interfaces is crucial for gaining insights into various atmospheric and electrochemical processes that impact our society. In the first part of my talk, I will discuss how ions organize at the water/air interface and demonstrate that the conventional electric-double layer model falls short in providing a complete microscopic picture of these interfaces [1,2]. Based on our first principles simulations, I will show that the surface of most common electrolyte solutions is stratified into two water layers, one depleted and the other enriched with ions. Next, I will present our recent investigation on water in contact with a graphene electrode, utilizing surface-specific spectroscopies and constant potential molecular dynamics simulations. Our preliminary findings challenge the prevailing perspective on the transparency of graphene and suggest that the mechanism of dielectric saturation at high charge densities in this system differs from that of other classes of charged interfaces.

[1] Y. Litman, K-Y. Chiang, T. Seki, Y. Nagata, M. Bonn, Nat. Chem. (2024) (doi:10.1038/s41557-023-01416-6)

[2] Y. Litman, J. Lan, Y Nagata, D. M. Wilkins, J. Phys. Chem. Lett. 14, 8175-8182 (2023)

Seminar Organizer: Dr. Guy Cohen