Simulating the Competitive Ion Pairing of Hydrated Electrons with Chaotropic Cations.

ABSTRACT: Experiments show that the absorption spectrum of the hydrated electron (e_hyd^-) blue-shifts in electrolyte solutions compared with what is seen in pure water. This shift has been assigned to the e_hyd^-'s competitive ion-pairing interactions with the salt cation relative to the salt anion based on the ions' positions on the Hofmeister series. Remarkably, little work has been done investigating the e_hyd^-'s behavior when the salts have chaotropic cations, which should greatly change the ion-pairing interactions given that the e_hyd^- is a champion chaotrope. In this work, we remedy this by using mixed quantum/classical simulations to analyze the behavior of two different models of t

SUBMITTER: Liu HY 

PROVIDER: S-EPMC11382261 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature