Chemistry

Proposing two-dimensional covalent organic frameworks material for the capture of phenol molecules from wastewaters

A. Ghahari, H. Raissi, et al.

This groundbreaking study by Afsaneh Ghahari, Heidar Raissi, Samaneh Pasban, and Farzaneh Farzad explores how phenol molecules interact with covalent organic frameworks (COFs). The findings reveal that while NH and OH groups bolster adsorption through electrostatic mechanisms, increased electric field strength actually diminishes affinity. With impressive free energy values at global minima, this research highlights the promise of COFs in phenol removal for wastewater treatment.

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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

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