Adhesion of silver nanoparticles on the clay substrates; modeling and experiment

Abstract

Adhesion of silver nanoparticles on the montmorillonite and kaolinite substrates has been investigated using molecular modeling (force field calculations) that enabled the estimation and comparison of adhesion energies for Ag/montmorillonite and Ag/kaolinite nanocomposites and revealed the preferred orientation of Ag nanoparticles on the silicate substrates. Results of the modeling have been confronted with experiment (X-ray fluorescence, high-resolution transmission electron microscopy). This confrontation has shown that the results of the modeling are consistent with the experimental data and illustrated the capability of the molecular modeling for prediction of the nanoparticles orientation, structure and stability of the nanoparticle/substrate nanocomposite.