Multiscale simulation of polymer-clay nanocomposites

The main subject of this thesis consisted in the development of a multiscale procedure for the simulation of polymer †" layered silicate nanocomposites (PLSN). The final objective was to provide a concrete support to in the component selection stage in new materials design process. In particular, polymer/silicate interface characteristics have been studied by using MD (Molecular Dynamics) techniques, aggregated platelet structure (stacks) by using the DPD (Dissipative Particle Dynamics) method, while macroscopic models have been built and analyzed using a FEM (Finite Element Method) based approach. Our sequential multiscale scheme allowed us to successfully predict Young's modulus for different PLSN systems.