Description du projet
Des outils informatique pour la conception de polymères durables
Trois thèmes émergents se démarquent dans la course aux objectifs durables de l’industrie des polymères: l’informatique des polymères, les polymères biodégradables et la fabrication additive. Avec le soutien du programme Actions Marie Skłodowska-Curie, le projet PITS3D entend unifier ces trois thèmes. En concevant une approche informatique ascendante pour la production de deux polymères biodégradables abondamment utilisés dans l’impression 3D, le projet s’attaque aux défis liés à la relation entre la structure, les propriétés, le traitement et la performance de ces matériaux populaires. La méthodologie générique et en libre accès développée par le projet facilitera la conception numérique de polymères. Le projet accélérera également le processus de mise en œuvre des outils informatiques dans les pratiques de conception durable.
Objectif
Polymer informatics supports sustainable development goals by implementing versatile computational tools which allow users to move the polymer design from the laboratory to the digital world.
To connect the links between the structure, properties and performance of the polymer materials, many pieces of puzzle need to be collected over a wide range of time and length scales, starting from the quantum and progressing hierarchically towards continuous methods. Due to their relative novelty, systematic bottom-up approaches for biodegradable polymers are in short supply. Owing to their rich structure stemming from the natural origin, they need to be simulated with a great detail, what leads to an increased computational complexity and researchers’ frustration. Consequently, the computational studies struggle to keep pace with the emerging applications and technologies such as additive manufacturing.
PITS3D project aims to speed up the progress in the field by proposing a systematic bottom-up study of two biodegradable polymers widely used in 3D printing techniques. The atomistic description of the local processes of the selected samples represents the first pillar of the approach. In the second stage, the computational study is extended to longer time and length scales, while going beyond the state-of-the-art by mimicking the characteristics of commercially-produced biodegradable polymers. By providing the simulation input files as open-source starting packs, PITS3D aims to encourage the further development of these computational tools. Another objective is to bridge a gap between the theoretically studied systems and those used for the 3D printing, by establishing an iterative passage of properties between the computational and experimental techniques. The combination of both approaches optimizes the use of resources, providing economic and ecological benefits and represents a unique training opportunity for the fellow as well as for the students of the host institute.
Champ scientifique
Programme(s)
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Régime de financement
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European FellowshipsCoordinateur
11003 Cadiz
Espagne