Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study

Very few aqueous medium experimental studies focus on the molecular interaction mechanism between the adsorbent and the adsorbate. Herein, we investigate the adsorption of two organic pollutants, phenol and p- nitrophenol (PNP) in dilute aqueous solution conditions on kaolinite (001) surface through classical molecular dynamics (MD) simulations. The present investigation addresses both adsorption isotherms and mechanistic issues. MD simulations at different solute concentrations generated density profiles and, thereby, adsorption isotherms. The data generated for phenol adsorption fitted both Langmuir and Freundlich isotherm models equally well. Alternatively, PNP adsorption data on the kaolinite surface followed the Langmuir model better. Overall, phenol exhibits a higher adsorption capacity on kaolinite than PNP. These results support the experimental observations made in earlier publications in the literature. Radial distribution functions (RDF) between various atom types on the adsorbent and molecules in the solution phase point toward hydrogen bond-dominated interaction mechanisms for organic pollutants.