Wastewater purification from drug (BEN) and poison (MAL) by graphene oxide/guar gum/CuO (GOGC): A novel MD simulation of carbon nanocomposite architecting for experimental contaminants removing

In this study, the synthesized nanocomposite was evaluated novel graphene oxide/guar gum/CuO (GOGC) adsorbent. For higher adsorption efficiency and antibacterial properties, copper oxide nanoparticles, graphene oxide, and guar gum were used. Theoretical studies were carried out using molecular dynamics simulation via the Forcite module in Material Studio 2017 to explore insight into the rational design of the adsorption modes and configurations. The simulation results demonstrated the Adsorption of Benserazide (BEN) and Malathion (MAL) over other dyes and drugs. So, among dyes and medicines, BEN and MAL were selected for experimental works. The synthesized compound was identified by BET, TGA, FT-IR, FE-SEM, XRD, and EDX and investigated the potential of the nanocomposite for effective removal of BEN and MAL from aqueous solution by performing a series of experiments based on the effect of adsorbent dose, pH, and temperature. The adsorption kinetics of these two pollutants were investigated using pseudo-first-order (PFO) and pseudo-second-order (PSO) velocity equations. The nanocomposite kinetics follow a PSO. In this work, the Langmuir and Freundlich isotherm models were studied. The absorption isotherm follows the synthesized nanocomposite from the Langmuir model. The maximum absorption capacity of BEN (244.40 mg/g) and MAL (246.39 mg/g) in the nanocomposite were evaluated. According to the antibacterial activity, the synthesized nanocomposite can kill bacteria 0.2 mm in diameter.