Molecular dynamics model quantum field for prediction of the interaction between chitosan–silver nanoparticles

In this work, a composite material between chitosan and silver oxide nanoparticles (Ag2NPs) was developed. The universal force field option in the Materials Studio® software was applied to the modelled Ag2NPs within a sphere of variable radius, being 11 å the most stable. In addition, each of these models was taken to their state of minimum energy to verify their stability, and then, a simulation was carried out using a canonical ensemble at 298 K. The X-ray diffraction pattern of these models was simulated and is according to those reported for Ag2O. Molecular and quantum dynamics simulations for the models of the chitosan chains in interaction with Ag2ONPs were made. Each proposed model was based on the Schrödinger equation, considering the quantum fields for the interaction of the nanoparticle in the chitosan substrate. It was observed that the fields were deformed, demonstrating that the presence of the nanoparticle on the surface produces deformation in the polymeric matrix, which suggests a phenomenon of surface adsorption that was confirmed with the RDF where a chemical interaction between the polymer and the silver oxide nanoparticles was shown. This result supports that is possible to obtain the chitosan–Ag2ONPs experimentally.