Descripción del proyecto
Herramientas computacionales para el diseño sostenible de polímeros
En la carrera por alcanzar objetivos más sostenibles en la industria de los polímeros, tres temas emergentes están tomando la delantera: la informática de polímeros, los polímeros biodegradables y la fabricación aditiva. El equipo del proyecto PITS3D, que cuenta con el apoyo de las acciones Marie Skłodowska-Curie, pretende aunar estos tres temas. Mediante el diseño de un método computacional ascendente para la producción de dos polímeros biodegradables muy utilizados en la impresión tridimensional, el equipo del proyecto aborda los retos sobre la relación entre la estructura, las propiedades, el procesamiento y el rendimiento de estos populares materiales. La metodología genérica y de libre acceso desarrollada por el equipo del proyecto facilitará el diseño digital de polímeros. Además, acelerará el proceso de aplicación de las herramientas informáticas a las prácticas de diseño sostenible.
Objetivo
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.
Ámbito científico
Palabras clave
Programa(s)
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Régimen de financiación
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European FellowshipsCoordinador
11003 Cadiz
España