Estrada F G A, Marques J M C, Valente A J M
CQC, Department of Chemistry University of Coimbra 3004-535 Coimbra Portugal E-mail.
ChemistryOpen. 2019 Apr 4;8(4):438-446. doi: 10.1002/open.201800293. eCollection 2019 Apr.
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.
农业中使用农药会对环境产生影响，即会导致地下水和泉水污染。因此，如今实现农业生产可持续性的总体努力需要新的策略来从水和土壤中捕获农药。我们提出了一种基于分子动力学模拟的方法，以识别有可能用于水和土壤中农药修复的聚合物。我们选用了霜脲氰（CYM）、草铵膦（GLF）、吡虫啉（IMI）和代森锰锌（MAN）作为农药，并测试了具有不同特性的聚合物作为去除剂。具体而言，我们研究了聚丙烯（PP）低聚物、质子化（PAAH）和去质子化的聚丙烯酸（PAA），以及质子化（CTH）和去质子化的壳聚糖（CT）。结果发现，所有低聚物在与测试农药的相互作用方面都表现出一定程度的选择性。
