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Abstract
This study investigates the adsorption mechanism and dynamic behaviors of phenol molecules onto covalent organic frameworks (COFs) using molecular dynamics and well-tempered metadynamics simulations. Lenard-Jones interactions are dominant, with NH and OH groups enhancing adsorption via electrostatic interactions. Increased electric field strength weakens adsorption affinity. Free energy values at global minima were approximately -264.68, -248.33, and -290.13 kJ mol⁻¹ for electric fields of 1, 0.5, and 0 V nm⁻¹, respectively. Results confirm COFs' potential as effective phenol adsorbents for wastewater treatment.
Publisher
npj Clean Water
Published On
Jul 07, 2022
Authors
Afsaneh Ghahari, Heidar Raissi, Samaneh Pasban, Farzaneh Farzad
Tags
phenol adsorption
covalent organic frameworks
molecular dynamics
metadynamics simulations
wastewater treatment

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