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https://hdl.handle.net/10316/106855
Title: | Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water | Authors: | Estrada, F. G. A. Marques, Jorge M. C. Valente, Artur José Monteiro |
Keywords: | computational chemistry; molecular dynamics; environmental chemistry; water chemistry; polymers | Issue Date: | Apr-2019 | Publisher: | Wiley-Blackwell | Project: | FCT - project WaterJPI/006/2016 UID/QUI/00313/2019 project ERA-NET “WaterJPI/006/2016” (contract: DPA 17–622) grant |
Serial title, monograph or event: | ChemistryOpen | Volume: | 8 | Issue: | 4 | 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. | URI: | https://hdl.handle.net/10316/106855 | ISSN: | 2191-1363 | DOI: | 10.1002/open.201800293 | Rights: | openAccess |
Appears in Collections: | I&D CQC - Artigos em Revistas Internacionais |
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Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water.pdf | 2.77 MB | Adobe PDF | View/Open |
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