The recent emergence of synthesis and assembly of diverse nano-structured systems provides an opportunity to development of optimal designs for specific challenging applications including reliable and safe engineering systems such as wearable and self-powered electronics, energy harvesters, and biomedical scaffolds and pain relief systems. However, tremendous challenges remain in predicting and measuring the exploitable properties for the end-user. Since it depends on a complex sequence of elementary phenomena that cross the length scales ranging from atomic scales (Ångström) governed by the quantum mechanics (QM) and atomistic molecular dynamics (MD), transition through scales dominated by microstructure, ending with the macroscale (cm and beyond) of the end-user system. Thus, we must start to integrate into the design modeling and optimization of the salient interactions at each scale to include how they impact the larger scales. The current empirically-based engineering approach toward developing new nano-based systems must be enriched by a more appropriate modeling approach coupled with synthesis and experimental characterizations.

Thus, our work explores 3 main scientific research fields:

• Develop in-silico methodologies capable of predicting nano-reinforced polymers properties to help design multifunctional materials,

• Develop experimental approaches to validate the in-silico methodology.

• Accelerate technology transfer for promising cases.