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

Edgar Galicia-Andrés1,2, Daniel Tunega2,3, Martin H Gerzabek2

  • 1Institute of Molecular Modeling and Simulation University of Natural Resources and Life Sciences Vienna Austria.

European Journal of Soil Science
|July 5, 2021
PubMed
Summary

Kaolinite significantly adsorbs glyphosate, particularly its anionic form, through hydrogen bonds. This clay mineral plays a key role in soil

Keywords:
adsorption free energyclay mineral interfaceherbicidemolecular modelingpolarization

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Area of Science:

  • Environmental Chemistry
  • Soil Science
  • Computational Chemistry

Background:

  • Glyphosate is a widely used herbicide with significant environmental implications.
  • Understanding herbicide-soil interactions is crucial for environmental risk assessment.
  • Clay minerals like kaolinite are abundant in soils and influence contaminant behavior.

Purpose of the Study:

  • To investigate the adsorption mechanism and strength of glyphosate on kaolinite at an atomistic level.
  • To compare the adsorption of neutral and anionic glyphosate forms on kaolinite.
  • To quantify the contribution of kaolinite to the overall soil adsorption of glyphosate.

Main Methods:

  • Atomistic computational modeling of glyphosate adsorption on kaolinite.
  • Analysis of molecular interactions, including hydrogen bonds and dipole orientation.
  • Calculation of adsorption free energy using quantum mechanics and classical force fields.

Main Results:

  • The primary binding mechanism for both glyphosate forms on kaolinite is through multiple hydrogen bonds.
  • The standard free energy of adsorption was calculated as -5 kJ/mol for neutral glyphosate and -14 kJ/mol for anionic glyphosate.
  • Kaolinite demonstrates a significant capacity for glyphosate adsorption, especially for the anionic form.

Conclusions:

  • Kaolinite plays a substantial role in the soil's adsorption capacity for glyphosate.
  • The adsorption process is driven by hydrogen bonding between glyphosate and the kaolinite surface.
  • Computational modeling provides valuable insights into herbicide-clay mineral interactions.