Sorption of sulfamethazine onto different types of microplastics: A combined experimental and molecular dynamics simulation study

Abstract

Microplastics are becoming a global concern due to their potential to accumulate pollutants in aquatic environments. In this paper, sulfamethazine (SMT) sorption onto six types of microplastics, including polyamide (PA), polyethylene (PE), polyethylene terephthalate (PET), polypropylene (PP), polystyrene (PS), and polyvinyl chloride (PVC) was investigated by experimental and molecular dynamics simulation methods. The experimental results indicated that SMX sorption reached equilibrium within 16 h. The kinetics of SMT sorption by PA, PVC, PE, and PP could be fitted by pseudo first-order model, while SMT sorption by PA and PET could be described by pseudo second-order model. The partition coefficient Kd values were 38.7, 23.5, 21.0, 22.6, 18.6 and 15.1 L·kg−1 for PA, PE, PS, PET, PVC and PP, respectively. SMT sorption onto microplastics decreased when pH and salinity increased. The molecular dynamics simulation results indicated that the main mechanisms involved in sorption are electrostatic and Van der Waals interaction.