▎ 摘　　要

Graphene-based nanomaterials have demonstrated significant potential in environmental applications and more particularly in water treatment, especially with the extensive use of emerging pollutants (EP). These pollutants originate either from wastewater treatment plants or agricultural activities. This study focused on the antibiotic amoxycillin which is most commonly administered to humans, livestock, and aquaculture to fight a multitude of infectious diseases. In order to understand the use of graphene oxide as an adsorbent in the removal of amoxycillin and to clarify the interfacial interaction at the molecular level, a Density Function Theory study at the B3PW91/cc-pVDZ level of theory, molecular dynamics simulation, and independent gradient model were performed to determine the structural and energetic properties, and to analyse the different interactions involved in the approach. The obtained results shows that AMX exhibits a nucleophilic behaviour whereas GO acts as an electrophile, and that the adsorption process occurs spontaneously via a parallel mode indicating strong interactions. It was established that the stability of the formed complexes is mainly due to the existence of both hydrogen bonds and Van der Waals type interactions.