Multiscale Molecular Simulation of Nanostructured Systems

Computational materials science based on multiscale approach is very promising in the domain of nanoscience. It gives the modeler a route from the atomistic description of the system to a trust-worthy estimate of the properties of a material, obtained from the underlying molecules in a quantifiable manner. In this thesis we discuss general guidelines for its implementation in the field of nanomaterials and propose an alternative pathway to link effectively atomistic to mesoscopic scale and this, in turn, to the macroscopic scale. As proofs of concept for the reliability of the proposed approach, we consider several systems of industrial interest, ranging from polymeric nanocomposite materials, to epoxy resins, block copolymers, and gels for biomedical applications. In this context, we ascertain that multiscale molecular modelling can play a crucial role in the design of new materials whose properties are influenced by the structure at nanoscale. The results suggest that the combination of simulations at multiple scales can unleash the power of modeling and yield important insights.