Mechanical Properties of Polymer Nanocomposites via Multi-scale Modeling: Towards Non-classical Properties

The development of polymer nanocomposites (PNCs) for novel applications has attracted considerable interest in recent years, due to the enhanced properties of PNCs, including mechanical rigidity, stiffness and toughness, electrical and thermal conductivity, etc.

These superior properties, coupled with the fact that PNCs are environmentally friendly, offer unique design possibilities for creating functional materials for emerging applications.

Predicting and tuning the properties of PNCs from their molecular structure is a grand challenge, due to the complexity of the polymer/solid interfaces, and the multiple spatiotemporal scales associated with PNCs.

This project addresses these challenges by proposing a multiscale computational methodology to predict the mechanical properties of PNCs, which involves microscopic simulations, homogenization approaches and continuum models. First, detailed atomistic molecular dynamics simulations will be performed on prototypical PNC systems with a few NPs.

Then, results from the atomistic simulations will be used to parameterize homogenized continuum mechanical models, obtaining the mechanical properties of large-scale realistic systems by up-scaling towards the continuum limit.

The whole approach will be applied and extended to various settings, with emphasis on non-classical effective properties, such as negative Poisson ratios and chiral effects, using various types of NPs to reinforce the polymeric matrix, determining optimal designs that lead non-classical properties, as well as introducing the effect of viscosity to study long-memory effects in PNCs via a generalized homogenization methodology.All the above will be completed in a leading multi-disciplinary computational modeling research group.

Complement by a well-planned training program, the proposed work will expand applicant’s experience, research competencies and professional networks, enhancing the development of his career as an independent researcher.