On glyphosate-kaolinite surface interactions. A molecular dynamic study.

ABSTRACT: Glyphosate is an important and widely used herbicide, its environmental behaviour being of scientific and public interest. Computational models of clay minerals and their interactions with small organic molecules are valuable in studying adsorption processes at an atomistic resolution. We analysed the adsorption process of glyphosate on kaolinite, a clay mineral with a high abundance in several types of soils (e.g., of subtropical or tropical origin), in terms of the adsorption strength. The molecular interactions are characterized by monitoring the occurrence of hydrogen bonds, the orientation of the molecular dipole relative to the interface and the interaction energy. Two different ionic forms of glyphosate were considered: neutral and anionic (-1). It was shown that the main mechanism

SUBMITTER: Galicia-Andres E 

PROVIDER: S-EPMC8247318 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature