The smectite clay, montmorillonite, can be found in many soils throughout the world. In addition to its importance in agriculture and soil remediation, montmorillonite has extensive applications in industry both in its natural form and as a component of composite materials. The adsorptive properties of montmorillonite have been explored in relation to its interactions with the common herbicide glyphosate. This herbicide, when exposed to microorganisms in the soil is degraded, forming two products: aminomethylphosphonic acid (AMPA) and sarcosine. The atomic-level interactions of these compounds with the montmorillonite interlayer surfaces are studied here using molecular mechanics. The final outcomes of these calculations are analyzed in terms of the proximity of the montmorillonite surface to the moieties of the degradation products. The phosphonate moiety was found to be the most important source of interactions for AMPA, while for sarcosine there was an even distribution between the amino and carboxylic moieties, and Na + ion mediated surface complexes.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry