关键词:
Chlorpyrifos
Acrylic resin
Adsorption behavior
Kinetics and thermodynamics
Molecular simulation
摘要:
The main purpose of our research described in this paper was to elucidate the adsorption mechanism of the P (MA-SMA-St) on organophosphorus pesticides, especially chlorpyrifos, through a combination of experimental methods and software simulation. SEM analysis revealed that P(MA-SMA-St) exhibits a three-dimensional network structure with distinct micropores and folds. BET analysis demonstrated that P(MA-SMA-St) possesses a stable mesoporous structure, with a predominant pore diameter of 9-10 nm and a specific surface area of 31.56 m2 g-1. Additionally, EDS and XPS analyses further confirmed the adsorption of chlorpyrifos molecules on the surface of P(MA-SMA-St). Adsorption experiments indicated that the adsorption capacity of P(MA-SMA-St) reached up to 55.8 mg g-1. Pseudo-second-order kinetics and intra-particle diffusion models revealed a multistage adsorption mechanism of chlorpyrifos on the acrylic resin, demonstrating a transition from rapid physical adsorption to chemical adsorption. Furthermore, analyses using the Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich models indicated that the adsorption of chlorpyrifos on the acrylic resin is primarily monolayer adsorption, significantly influenced by temperature, and involves both physical and chemical interactions. Thermodynamic parameters suggested that the adsorption process is spontaneous and endothermic. Density Functional Theory (DFT) calculations and molecular dynamics simulations attributed the adsorption process to strong electrostatic interactions, it-it stacking, and van der Waals forces between the resin matrix and chlorpyrifos molecules. After six regeneration cycles, the adsorption efficiency only decreased by 6.2 %, indicating that P(MA-SMA-St) exhibits good stability.