Insights into the Hydration Layer of Reduced Graphene Oxides: A Computational Study.

ABSTRACT: Reduced graphene oxide (rGO) has emerged as a versatile material with diverse applications, particularly in aqueous environments. Understanding its interactions with water molecules is crucial for various fields, ranging from energy storage to sensing. In this study, we investigate the behavior of graphene and rGO in water, focusing on elucidating their wetting properties and the influence of oxygen-containing functional groups. Through extensive molecular dynamics simulations, we analyze the orientation and electrostatic dipole of water molecules near the rGO interface, revealing a direct correlation between rGO hydrophilicity and oxidation level. Specifically, we observe stronger hydrogen bonding networks near higher coverage rGO monolayers, indicating enhanced hydrophilicity. Furthermor

SUBMITTER: Savazzi F 

PROVIDER: S-EPMC11826141 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature