Projektbeschreibung
Computergestützte Instrumente für ein nachhaltiges Polymerdesign
Im Wettlauf um die Verwirklichung nachhaltigerer Ziele in der Polymerindustrie übernehmen drei neue Themen die Führung: Polymerinformatik, biologisch abbaubare Polymere und additive Fertigung. Mit Unterstützung der Marie-Skłodowska-Curie-Maßnahmen wird im Rahmen des Projekts PITS3D das Ziel verfolgt, diese drei Themen zusammenzubringen. Durch die Entwicklung eines Bottom-up-Rechenansatzes für die Herstellung zweier biologisch abbaubarer Polymere, die im 3D-Druck weit verbreitet sind, geht das Projektteam die Herausforderungen an, die sich aus der Beziehung zwischen Struktur, Eigenschaften, Verarbeitung und Leistung dieser beliebten Materialien ergeben. Die projektintern entwickelte generische und frei zugängliche Methodik wird das digitale Polymerdesign erleichtern. Zudem wird es den Prozess der Implementierung von Berechnungsinstrumenten in nachhaltige Designpraktiken beschleunigen.
Ziel
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.
Wissenschaftliches Gebiet
Schlüsselbegriffe
Programm/Programme
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Aufforderung zur Vorschlagseinreichung
Andere Projekte für diesen Aufruf anzeigenFinanzierungsplan
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European FellowshipsKoordinator
11003 Cadiz
Spanien