Abstract: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… Show more
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