Project description
Computational modelling leads to rational design
Mathematical models, simulations and big data algorithms enable us to see and predict the evolution of dynamic systems of interest within complex parameter spaces. The prediction of the behaviour of polymer nanocomposites (PNC), directly from their molecular structure, is one of these spaces. These materials hold great promise for novel devices and technologies in many fields, yet exploiting their potential requires the ability to design rationally, from atoms and molecules to bulk materials. The EU-funded NANOMEC project is developing hierarchical computational methods across scales, involving molecular simulations and continuum modelling (homogenisation) approaches, that could provide insight into unusual and exotic properties and behaviours of PNC that can be harnessed with targeted design.
Objective
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.
Fields of science
Programme(s)
Funding Scheme
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinator
2121 Nicosia
Cyprus