Sorption kinetics, isotherms and molecular dynamics simulation of 17β-estradiol onto microplastics

Abstract

Microplastic is a new type of pollutant, which can act as a carrier for organic contaminants. It affects the migration and bioavailability of chemicals and potentially threatens the ecology. This work investigated the adsorption kinetics, isotherm and influencing factors of 17β-estradiol (E2) on three dominate microplastics. Then, used molecular dynamics (MD) simulation to analyze the adsorption mechanism. The results showed that E2 adsorption onto microplastics conformed well to the Pseudo-second-order kinetics and Redlich-Petersen isotherm model. The adsorption capacity of E2 on microplastics was polyethylene (PE) > polypropylene (PP) > polystyrene (PS). The small particle size of microplastics was conducive to the adsorption due to its large specific surface area. The thermodynamic parameters demonstrated the adsorption of E2 was a spontaneous and exothermic process, so low temperature was benefit for the adsorption. The MD simulation results indicated the adsorption of E2 on MPs belonged to surface adsorption. The order of E2 adsorption energy by three microplastics obtained by molecular dynamics simulation is consistent with the experimental results. This work may help to understand the molecular adsorption process and provide a theoretical basis for the combined ecotoxicity of microplastics.

Keywords: 17β-estradiol; Isotherms; Microplastics; Molecular dynamics simulation; Sorption.