Unravelling the Dynamic Capture of Antibiotics by Conjugated Microporous Polymers

Abstract The encapsulation of antibiotic molecules in conjugated microporous polymers is investigated by using the density functional theory (DFT) method and molecular dynamics (MD) simulations. We find that guest molecules are firstly wrapped around the edges of the polymer nanopores, and as the number of guest molecules increases, they begin to move from the edge to the center of the pore to further stabilize the complex. We discover a parallel sandwich‐type encapsulation model, it is the most stable configuration in which the guest molecules reside in the host framework, and the pore size of the host framework also changes with the entry of guest molecules. The significantly strong adsorption of antibiotics to CMP can be ascribed to charge transfer between the electron‐rich groups and electron‐withdrawing groups. These detailed insights would promote the design of new conjugated microporous polymers for the adsorption of antibiotics, which may provide new opportunities for the treatment of water pollution caused by antibiotics.