Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite—A DFT Molecular Dynamics Study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue International Journal of Molecular Sciences Année : 2024

Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite—A DFT Molecular Dynamics Study

Résumé

Atrazine is one of the most widely used herbicide molecules in the triazine family. Despite its interdiction in the European Union in 2004, atrazine and its main degradation products remain among the most frequently found molecules in freshwater reservoirs in many European Union countries. Our study aims in obtaining insight into the desorption process of atrazine from the main soil absorbent material: clay. Constrained Molecular Dynamics simulations within the Density Functional Theory framework allow us to obtain a free energy desorption profile of atrazine from a Ca2+-montmorillonite surface. The results are interpreted in terms of atrazine inclination to the clay surface and moreover, in terms of hydration states of the cations present in the clay interlayer as well as the hydration state of the atrazine. The desorption mechanism is driven by atrazine alkyl groups and their sizes because of dispersion stabilizing effects. The highest barrier corresponds to the loss of the isopropyl interaction with the surface.

Dates et versions

hal-04502975 , version 1 (13-03-2024)

Identifiants

Citer

Quentin Desdion, Fabienne Bessac, Sophie Hoyau. Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite—A DFT Molecular Dynamics Study. International Journal of Molecular Sciences, 2024, 25 (3), pp.1604. ⟨10.3390/ijms25031604⟩. ⟨hal-04502975⟩
0 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More