How does graphene nanosheet affect the pharmaceutical adsorption? A comprehensive insight from molecular dynamics simulation, quantum mechanics and experimental study

Abstract

Tetracycline (TTC) is a type of antimicrobials that have been utilized to remedy illness. TTCs, having been released into the environs, increase the potential hazard to ecosystems and physical environments. This work has evaluated the superiority of the new generation carbon allotropes family adsorbent, graphene nanosheet (GNS) to remove TTC from the water. The pH of the adsorption system, shaking time, the initial concentration of TTC and the temperature of the solution effects were experimentally investigated. To investigate the behavior of TTC on GNS surface, the simulation of GNS and TTC was done by LAMMPS. The Semi-empirical quantum mechanics calculations were also accomplished to recognize the reliability of the MD simulation applied here. The experimental, theoretical and computational study has been performed showing TTC could be efficiently adsorbed on graphene surface via π- π interaction in low and electrostatic interactions at higher temperatures. We envisage these results to build a basis for the design of a novel system based adsorption as an economical remedy for the elimination of pharmaceuticals from wastewater. Our obtained finding is a criterion for addressing experimental work, which is generally confined by the problems associated with creating novel adsorptive systems of a specific new generation of water purification.