Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface.

ABSTRACT: Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this bias. Here we assess quantitatively the role that intrinsic charge asymmetry of water's surface plays in ion adsorption, using computer simulations to compare model solutes of various size and charge. In doing so, we also evaluate the degree to which linear response theory for solvent polarization is a reasonable approach for comparing the thermodynamics of bulk and interfacial ion solvation. Consistent with previous works on bulk ion solvation, we find that the average electrostatic potential at the center of a neutral, sub-nanometer solute at the air-w

SUBMITTER: Cox SJ 

PROVIDER: S-EPMC8162909 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature