Revisiting the Thickness of the Air-Water Interface from Two Extremes of Interface Hydrogen Bond Dynamics.

ABSTRACT: The air-water interface plays a crucial role in many aspects of science because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately determining the boundary of interfacial and bulk water, that is, the thickness of the air-water interface, still challenges experimentalists. Various simulation-based methods have been developed to estimate the thickness, converging on a range of approximately 3-10 (Å). In this study, we introduce a novel approach, grounded in density functional theory-based molecular dynamics and deep potential molecular dynamics simulations, to measure the air-water interface thickness, offering a different perspective based on prior research. To capture realistic HB d

SUBMITTER: Huang G 

PROVIDER: S-EPMC11500428 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature