Modeling of Self-healing Materials with Nanocontainers Using Discrete and Continuum Methods

Corrosion degradation of materials is an important issue that leads to depreciation of investment goods. In production of materials a huge challenge is to design ‘smart’ synthetic systems that can actively re-establish the continuity and integrity of a damaged area. Nanocontainers represent new technology for smart nanocoating interfaces. This chapter describes the solutions based on an innovative integrated modeling approach, including nano- and macro-scale in the automotive, aerospace and biomedical industry. Two different modeling approaches, discrete and continuum, are used to investigate coating substrates that contain nanoscale defects with healing agents. Dissipative Particle Dynamics (DPD) method uses three forces: repulsive, dissipative and random forces, as well as additional forces which bound healing agents to a metal substrate. Finite Element Method (FEM) is continuum modeling method with different diffusivity and fluxes. The chapter includes the real case examples from industry with different concentrations of inhibitors inside the primer layer. These findings could be used for guidelines for formulating nanocomposite coatings and healing effects of the surfaces through the self-assembly of the particles into the defects.