Modeling the behavior of smart composite materials

Abstract

© 2016 Elsevier Ltd. All rights reserved. A grand challenge in the production of materials is to design smart synthetic systems that can detect the presence of a wound or defect, but also actively re-establish the continuity and integrity of the damaged area. These defects of the material are difficult to detect and repair. Nanocontainers with self-healing materials are the new technology for smart nanocoating interfaces. In order to predict properties of final industrial products we need to understand a wide range of physics and chemistry phenomena and develop new integrated multiscale modeling to describe these complex processes.This chapter describes the solutions based on an innovative integrated modeling approach, including nano and macro scale, on a full-scale level, on real industrial problems in the automotive and aerospace industries. We used two different modeling approaches, discrete and continuum, as well as a mesoscopic bridge scale method to investigate coating substrates that contain nanoscale defects with healing agents. The discrete modeling uses the dissipative particle dynamics (DPD) method with usual three forces: repulsive, dissipative, and random forces, as well as additional forces that bound healing agents to metal substrate. The continuum modeling uses the finite element method (FEM) with different diffusivity and fluxes. The mesoscopic bridge scale method connects these two different approaches to the integrated bridge scale method. The chapter includes a case study with different concentrations of inhibitors inside the primer layer. The results of the finite element method show how much of the inhibitors in the nanocontainers are necessary to protect the metal surface that is treated with these healing agents. Further application of modeling coupled with data mining technology could encourage faster development of new active multi-level protective systems for future materials. These findings will provide guidelines for formulating nanocomposite coatings that effectively heal the surfaces through the self-assembly of the particles into the defects. Predictions for optimization of the microstructure and microstructural design based on a modeling approach can provide lower-cost novel materials and production lines.