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Air pollution poses serious environmental and health risks, with mesitylene gas as a volatile, harmful pollutant. This study presents covalent organic frameworks (COFs) designed for effective mesitylene adsorption via precise supramolecular structures. Molecular dynamics simulations under varying external electric fields reveal adsorption driven by Lennard–Jones and electrostatic interactions between COF hydroxyl groups and mesitylene methyl groups. The effect of electric field strength on adsorption affinity is investigated, yielding free energy values of approximately –732, –350, and –302 kJ·mol⁻¹ at 0, 0.5, and 1 V nm⁻¹, respectively, which highlights the potential of COFs for pollutant capture and environmental remediation.
Heydari et al. (Mon,) studied this question.