Microscopic dynamics of charge separation at the aqueous electrochemical interface.

ABSTRACT: We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two different classes of ions: a simple alkali-halide pair, Na⁺I^-, or classical ions, and the products of water autoionization, H₃O⁺OH^-, or water ions. We find that for both ion classes, the microscopic mechanism of charge separation, including water's collective role in the process, is conserved between the bulk liquid and the electrode interface. However, the thermodynamic and kinetic details of the process differ between these two environments in a way that depends on ion type. In the case of the classica

SUBMITTER: Kattirtzi JA 

PROVIDER: S-EPMC5754751 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature