NANOMEC · Mechanical Properties of Polymer Nanocomposites via Multi-scale Modeling: Towards Non-classical Properties
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2021-04-01 → 2023-04-14
- EU contribution
- €157,941
- Participants
- 1
- Scheme
- MSCA-IF
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Results in brief
Mechanical Properties of Polymer Nanocomposites via Multi-scale Modeling: Towards Non-classical Properties
Nowadays, the use of polymer-based nanostructured materials (PNMs) is constantly increasing and expanding over every field of industry and technology. The major challenge in the PNMs research lies in enabling the precise control of their microstructure, and their heterogeneous behaviour, from the molecular level to the nano- and micrometric scale, meeting the high-performance requirements of advanced applications. Furthermore, the challenges are related to the design and the prediction of the mechanical properties, due to the inherently enormous range of spatiotemporal scales, which characterize macromolecules (from nm up to μm length scales, and from a few fs up to sec timescales) and the complexities that manifest themselves at interphases. For these reasons, the modelling of the PNMs behaviour cannot be fully captured by any single simulation technique. At large length scales , computational and analytical techniques, which are based on continuum approaches, have played a great role in our understanding of these processes and they have revealed many important generic phenomena. Nevertheless, these predictions are often obscured by the simplicity of the model, the approximations needed to make them mathematically tractable and that they ignore many fundamental atomistic aspects. At smaller length scales, particle-based computer simulation techniques e.g. atomistic molecular dynamics (MD), are robust techniques to elucidate PNM behaviours but with a limited capacity to predict large length scale cooperative phenomena. Understanding the mechanical behaviour of interphases at the molecular level, with evaluation of their independent structures and properties, must precede the modelling of PNMs. In NANOMEC we aim to integrate detailed microscopic molecular dynamic (MD) simulations and continuum modelling (homogenization) approaches in a systematic multiscale computational framework. The proposed hierarchical computational framework involves a nano/micro/macro coupling approach for predicting the mechanical properties of PNMs.
Data: CORDIS, © European Union
Project 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.
Original text from CORDIS.
Participants
- THE CYPRUS INSTITUTE · NicosiaCoordinatorCyprus
Links
Data: CORDIS, © European Union