Computer quantum-chemical simulation of polymeric stabilization of silver nanoparticles

Abstract

The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor. At the first stage, models of the structures of polymer molecules and polymer complexes with silver were described. At the second stage, based on the designed models, the total energy of the polyvinylpyrrolidone- Ag system was calculated and the most energetically favorable type of interaction between silver atoms and polyvinylpyrrolidone was established. At the third stage, the spectral characteristics of the polyvinylpyrrolidone- Ag molecular complex were simulated and the obtained data were compared with the IR spectra of the synthesized polyvinylpyrrolidone- Ag samples