Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations

Electron transfer often drives the adsorption, but its role is difficult to determine by traditional experimental methods. In this work, two typical carbonaceous materials, graphene (GPE) and graphyne (GPY) were selected as adsorbents, and three sulfonamide antibiotics, sulfamethazine (SMT), sulfamethoxazole (SMX), and sulfamethizole (SMZ) were used as the model adsorbates. Molecular dynamics simulations and quantum chemical calculations were...