Mechanism for the Intercalation of Aniline Cations into the Interlayers of Graphite.

ABSTRACT: The dynamic behaviors of aniline cation (ANI⁺) intercalating into graphite interlayers are systematically studied by experimental studies and multiscale simulations. The in situ intercalation polymerization designed by response surface methods implies the importance of ultrasonication for achieving the intercalation of ANI⁺. Molecular dynamics and quantum chemical simulations prove the adsorption of ANI⁺ onto graphite surfaces by cation-π electrostatic interactions, weakening the π-π interactions between graphene layers. The ultrasonication that follows breaks the hydrated ANI⁺ clusters into individual ANI⁺. Thus, the released positive charges of these dissociative cations and reduced steric hindrance significantly improve their interc

SUBMITTER: Guo Y 

PROVIDER: S-EPMC9318139 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature