Formation of metal-containing nanoparticles in polymer matrix. Computer simulation of clusterization kinetics during the solid-phase thermal ecomposition of metal-containing precursors

The scheme of computer simulation of the dynamics of the formation of metal-containing clusters in a polymer matrix during the solid-phase thermolysis of corresponding precursors is developed. The kinetics of particle nucleation and growth is studied within the framework of the model of diffusion-limited aggregation by the combined marching and Monte Carlo methods. Polymer media with different structural organization such as isotropic (globular) and anisotropic (layered and fibrillar) media are considered. Deterministic algorithms of the model are the decomposition of reactive metal-containing groups of a polymer, solid-phase diffusion of particles, and cluster dissociation. The proposed scheme makes it possible to visualize the process of cluster formation.