Descrizione del progetto
Strumenti computazionali per la progettazione di polimeri sostenibili
Nella corsa al conseguimento di obiettivi più sostenibili nell’industria dei polimeri, tre temi emergenti stanno prendendo il sopravvento: l’informatica, la biodegradabilità e la produzione additiva. Con il sostegno del programma di azioni Marie Skłodowska-Curie, il progetto PITS3D si propone di fondere tali argomenti. Progettando un approccio computazionale dal basso verso l’alto per la produzione di due polimeri biodegradabili ampiamente utilizzati nella stampa 3D, il progetto affronta le sfide legate alla relazione tra struttura, proprietà, lavorazione e prestazioni di tali materiali popolari. La metodologia generica ad accesso aperto sviluppata dal progetto faciliterà la progettazione digitale dei polimeri e accelererà il processo di implementazione degli strumenti computazionali nelle pratiche di progettazione sostenibile.
Obiettivo
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.
Campo scientifico
Programma(i)
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Meccanismo di finanziamento
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European FellowshipsCoordinatore
11003 Cadiz
Spagna