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Studying the adsorption mechanisms of nanoplastics on covalent organic frameworks via molecular dynamics simulations
Summary
Scientists used computer simulations to test whether special sponge-like materials called covalent organic frameworks (COFs) can trap nanoplastics, tiny plastic particles too small to see that come from everyday items like water bottles and food packaging. They found one particular COF design (called TpPa-OH) was best at grabbing onto these plastic particles, thanks to both sticky molecular attractions and electrical charge effects. This is early-stage research, but it could eventually lead to better filters for removing nanoplastics from water, which matters since these particles are increasingly found in our bodies and their health effects are still being studied.
Covalent organic frameworks (COFs) with well-defined supramolecular structures and high surface-area-to-volume ratio have received extensive attention on their adsorption of contaminants from micro- to nano-size. Here, we studied the adsorption mechanisms of three typical nanoplastics (NP), including polyethylene (PE), nylon-6 (PA 6), and polyethylene terephthalate (PET) on chemically stable COFs (TpPa-X, X = H, CH3, OH, NO2 and F) by molecular dynamics simulations. Depending on molecular structure and surface composition, two distinct interactions-electrostatic interaction and van der Waals (vdW) interaction-are identified to be responsible for the adsorption of different NP pollutants on TpPa-X. The vdW interaction is dominant during the adsorption process, while polar groups in polymers and COFs can enhance the adsorption because of the electrostatic interaction. Compared with other functional COFs, we found that TpPa-OH shows the strongest adsorption with the NP pollutants employed in this study. This work reveals the COF-polymer adsorption behavior and properties at atomic scale, which is crucial to the development of promising COF materials to deal with NP pollution.