Hydration Structures on γ-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations.

ABSTRACT: A wide range of systems, both engineered and natural, feature aqueous electrolyte solutions at interfaces. In this study, the structure and dynamics of water at the two prevalent crystallographic terminations of gamma-alumina, [110] and [100], and the influence of salts─sodium chloride, ammonium acetate, barium acetate, and barium nitrate on such properties─were investigated using equilibrium molecular dynamics simulations. The resulting interfacial phenomena were quantified from simulation trajectories via atomic density profiles, angle probability distributions, residence times, 2-D density distributions within the hydration layers, and hydrogen bond density profiles. Analysis and interpretation of the results are supported by simulation snapshots. Taken together, our results show strong

SUBMITTER: Drecun O 

PROVIDER: S-EPMC9661474 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature