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Updated: Jan 26, 2026

Characterization and Application of Passive Samplers for Monitoring of Pesticides in Water
Published on: August 3, 2016
Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water
F G A Estrada1, J M C Marques1, A J M Valente1
1CQC, Department of Chemistry University of Coimbra 3004-535 Coimbra Portugal E-mail.
Abstract:
The use of pesticides in agriculture is known to have environmental impacts, namely it leads to underground and spring water contamination. Thus, it turns out that nowadays general-endeavor towards the sustainability of farmer production requires novel strategies to capture pesticides from water and soils. We propose a methodology based on molecular dynamics simulations to identify polymers that are potentially featured to be applied for pesticide remediation in water and soils. We have employed cymoxanil (CYM), glufosinate ammonium (GLF), imidacloprid (IMI) and mancozeb (MAN) as pesticides, and have tested polymers with different characteristics as removing agents. Specifically, we have investigated oligomers of polypropylene (PP), poly(acrylic acid) protonated (PAAH) and deprotonated (PAA), and chitosan protonated (CTH) and deprotonated (CT). It has been found that all oligomers show a certain degree of selectivity concerning the interaction with the tested pesticides.
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