Water pollution with pharmaceutically active compounds is considered one of the most serious environmental problems in recent times. There has been increased interest in this issue due to its potential negative effects on humans and living organisms especially with the inability of treatment plants to remove low concentrations of drugs. The adsorption method has been considered a dynamic solution due to its efficiency and environmental compatibility. This research investigates the efficiency of PPS polymer in removing naproxen, diclofenac and sulfamethoxazole from aqueous solutions by conducting molecular dynamic simulations. Therefore, velocity autocorrelation function, adsorption isotherms, mass density curves, mean square displacement, potential of mean force, and interaction energy were utilized to study the diffusion and adsorption properties of drug molecules on PPS. The adsorption capacity of naproxen, diclofenac and sulfamethoxazole on PPS was found to be 166.35 mg/g, 160.44 mg/g and 148.67 mg/g, respectively. The values of the interaction energy between NAP, DIC, and SMX molecules and the PPS structure are −5382.22, −6266.76 and −6190.56 kcal/mol, respectively. Due to the strong interaction between drug molecules and PPS, as well as its large adsorption capacity, PPS proves to be effective in removing drug molecules from aqueous solutions.

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