Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment.

ABSTRACT: Covalent organic frameworks (COFs) are a class of porous materials whose sorption properties have so far been studied primarily by physisorption. Quantifying the self-diffusion of guest molecules inside their nanometer-sized pores allows for a better understanding of confinement effects or transport limitations and is thus essential for various applications ranging from molecular separation to catalysis. Using a combination of pulsed field gradient nuclear magnetic resonance measurements and molecular dynamics simulations, we have studied the self-diffusion of acetonitrile and chloroform in the 1D pore channels of two imine-linked COFs (PI-3-COF) with different levels of crystallinity and porosity. The higher crystallinity and porosity sample exhibited anisotropic diffusion for MeCN parall

SUBMITTER: Grunenberg L 

PROVIDER: S-EPMC11210340 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature