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

Edgar Galicia-Andrés Daniel Tunega Martin H Gerzabek Chris Oostenbrink

Published in: European journal of soil science (2020)

The adsorption free energy of glyphosate on a kaolinite surface is quantifiedInteractions are computed by quantum mechanics and by classical force fieldMolecular interactions are characterized in terms of hydrogen bonds and orientationsThe effect of polarization of the medium on the calculations is analysed.

Keyphrases

molecular dynamics
single molecule
density functional theory
computed tomography
magnetic resonance imaging
energy transfer
contrast enhanced