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Abstract
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the lives of humans and other living organisms. The entry of these pollutants into the environment through
agricultural pesticides and subsequent water pollution has prompted mankind to separate these micropollutants
from water using extraction methods. For this purpose, the green solvent extraction method is effective in this
field. By using green solvents, such as deep eutectic solvents (DESs), the intermolecular interactions between
these solvents and micropollutants can be investigated, and a new green solvent for separation can be proposed.
In pursuit of this goal, in this paper, the extraction of 4 newly discovered micropollutants from water such as
acetamiprid (Acet), imidacloprid (Imid), nitenpyram (Nite) and thiamethoxam (Thia) using a hydrophobic deep
eutectic solvent (HDES, made of components with low water solubility for easy and good separation of micropollutants)
consisting of thymol (Thy) and caprylic acid (Cap; C8) with a molar ratio of 2:3 from the aqueous
phase, either as a mixture of micropollutants or individually, was simulated and structural and dynamic analyses
including RDF, SDF, CDF, H-bonding, non-bonding energies showed encouraging results. Also, the formation of
hydrogen bonds between HBA and HBD was identified and confirmed using 1H NMR and FTIR analysis. To
understand the selectivity of adsorption (solubility) and diffusion of pesticides in eutectic mixtures, the effect of
intermolecular interactions on dynamic properties at 298 K was investigated. The results revealed strong interactions
between pesticides and DES compounds (high extraction efficiency), and two pollutants, Imid and
Acet, were separated by green solvent more than Nite and Thia. In this way, the relative stability coefficient was
also investigated and confirmed (DES with high stability (S = 3.94) that can be used in the separation of different
types of pollutants). Properties such as σ profiles, σ potential, activity coefficient, partition coefficient, and LLE in
the COS
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