Description du projet
La modélisation informatique aboutit à une conception rationnelle
Les modèles mathématiques, les simulations et les algorithmes de mégadonnées nous permettent de voir et de prédire l’évolution de systèmes dynamiques d’intérêt au sein d’espaces de paramètres complexes. Un de ces espaces est la prédiction du comportement des nanocomposites polymères (PNC), directement à partir de leur structure moléculaire. Ces matériaux sont très prometteurs pour la conception de nouveaux dispositifs et de nouvelles technologies dans de nombreux domaines, mais l’exploitation de leur potentiel nécessite une capacité de conception rationnelle, depuis les atomes et les molécules jusqu’aux matériaux en vrac. Le projet NANOMEC, financé par l’UE, développe des méthodes de calcul hiérarchiques à différentes échelles, impliquant des simulations moléculaires et des approches de modélisation continue (homogénéisation), susceptibles de donner un aperçu des propriétés et des comportements inhabituels et exotiques des PNC, qui peuvent être exploités grâce à une conception ciblée.
Objectif
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.
Champ scientifique
Mots‑clés
Programme(s)
Régime de financement
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinateur
2121 Nicosia
Chypre