Theoretical Studies in Molecular Dynamics and DFT of the Interaction between Imidacloprid in Polyethylene and Polypropylene Surfaces

Pesticides are chemical substances that are often used in agriculture to correct soil deficiencies, control pests, and eradicate destructive plants. However, it is imperative to assess their effectiveness to avoid potential harm to human health. In addition, microplastics (MP) have been the subject of research into their spread from marine and agricultural environments. Considering the possibility of contact between pesticides and microplastics, with the subsequent possibility of them acting as vectors of dispersion through adsorption between the two, it is imperative to evaluate the effectiveness of pesticides in order to avoid potential harm to human health. The current study used computational calculations to analyze the possible interactions between polyethylene (PE) and polypropylene (PP) microplastics with the pesticide imidacloprid (IMI), which is used in the cultivation of bananas, one of the most widely grown fruits in the world. Molecular dynamics (MD) and density functional theory (DFT) calculations indicated favorable adsorption energies for the interaction of the two microplastics. The results obtained by applying MD and DFT indicate that the nature of the IMI-MP interaction is van der Waals. Consequently, the theoretical approaches suggest that the pesticide under study has a strong propensity to interact with PE and PP, providing a significant incentive for future experimental investigations in this area.