Periodic Reporting for period 1 - PITS3D (Polymer Informatics Tools for Sustainable 3D printing)
Berichtszeitraum: 2024-01-01 bis 2025-08-31
The PITS3D project (Polymer Informatics Tools for Sustainable 3D printing) addresses the crucial European priority of merging digital innovation with sustainability. Specifically, it tackles the challenge of rapidly developing and optimizing materials for modern manufacturing.
Additive Manufacturing (AM), commonly known as 3D printing, offers significant environmental advantages, such as reducing material waste compared to older techniques. However, industry urgently needs better materials, especially biodegradable biopolymers like poly(lactic acid) (PLA). Currently, the wider use of these green plastics for durable products is hindered by their poor thermal stability and low impact resistance. Scientists and engineers lack the detailed information about the local, atomic properties of these materials needed to optimize their performance. Computational tools and the related field of polymer informatics are struggling to keep pace with industrial needs due to a lack of high-quality, detailed unbiased data.
The overall goal of PITS3D is twofold: first, to create versatile and open-access computational tools for biodegradable polymers; and second, to create a bridge between computer simulations, laboratory analysis, and the final 3D printing application. The ultimate mission is to define clearly the link between the material's internal structure, its measurable properties, and its final performance.
Additive Manufacturing (AM), commonly known as 3D printing, offers significant environmental advantages, such as reducing material waste compared to older techniques. However, industry urgently needs better materials, especially biodegradable biopolymers like poly(lactic acid) (PLA). Currently, the wider use of these green plastics for durable products is hindered by their poor thermal stability and low impact resistance. Scientists and engineers lack the detailed information about the local, atomic properties of these materials needed to optimize their performance. Computational tools and the related field of polymer informatics are struggling to keep pace with industrial needs due to a lack of high-quality, detailed unbiased data.
The overall goal of PITS3D is twofold: first, to create versatile and open-access computational tools for biodegradable polymers; and second, to create a bridge between computer simulations, laboratory analysis, and the final 3D printing application. The ultimate mission is to define clearly the link between the material's internal structure, its measurable properties, and its final performance.
The project successfully generated crucial reference systems via atomistic simulations, completing extensive data sets for poly(lactic acid) (PLA), covering different molecular weights and stereochemistry. Furthermore, polycaprolactone (PCL) was selected and modeled due to its chemical similarity to polyhydroxyalkanoates (PHA) and its favorable processing characteristics for 3D printing. These openly accessible data sets are indispensable for accelerating the next generation of hierarchical and machine learning approaches in polymer informatics, contributing directly to open science practices.
Among the major achievements was the successful development of a versatile backmapping algorithm. This versatile tool, which was published in a peer-reviewed journal in 2024, efficiently reintroduces atomic-level detail into faster, coarser computational models. Crucially, the algorithm is designed to be independent of the specific force field used. In addition, systematical, bottom-up coarse graining procedure was performed and is publicly available for the studied biodegradable polymers. Both developed methodologies significantly reduces computational expense, making it possible to accurately simulate complex, industrially relevant materials.
From an experimental standpoint, the principal achievement of this study was the successful synthesis and detailed characterization of different stereoisomers of PLA in a previously unexplored low molecular weight regime. By comprehensively collecting the literature data and connecting it with the measured characteristics, the full spectrum of molecular weights was covered, which allows for a more precise and detailed adjustment of theoretical models.
Among the major achievements was the successful development of a versatile backmapping algorithm. This versatile tool, which was published in a peer-reviewed journal in 2024, efficiently reintroduces atomic-level detail into faster, coarser computational models. Crucially, the algorithm is designed to be independent of the specific force field used. In addition, systematical, bottom-up coarse graining procedure was performed and is publicly available for the studied biodegradable polymers. Both developed methodologies significantly reduces computational expense, making it possible to accurately simulate complex, industrially relevant materials.
From an experimental standpoint, the principal achievement of this study was the successful synthesis and detailed characterization of different stereoisomers of PLA in a previously unexplored low molecular weight regime. By comprehensively collecting the literature data and connecting it with the measured characteristics, the full spectrum of molecular weights was covered, which allows for a more precise and detailed adjustment of theoretical models.
By focusing on sustainable polymers, the project promotes the use of these materials and aims to optimize 3D printing processes, reducing material waste and facilitating the uptake of bio-based materials in durable products. This aligns with the EC's "Europe fit for the digital age" and the MSCA Green Charter.
The initial scientific work has delivered the fundamental open-access data, along with advanced modeling algorithms, methodologies and detailed experimental and theoretical characterization of one representative biodegradable polymer. To fully realize the potential of these tools and ensure industry uptake, further research and development must focus on scaling these approaches to macroscale and refining the correlation between the experimental findings and theoretical predictions.
A key outcome of the project was also its highly effective public engagement and dissemination strategy, successfully bringing the research closer to the general public and specialized audiences alike. The project results were also recognized within the scientific community, leading to an invited talk at a summer school and a supplementary cover in Macromolecules journal. In addition, the research was presented to Master's and PhD students through multiple seminars.
The initial scientific work has delivered the fundamental open-access data, along with advanced modeling algorithms, methodologies and detailed experimental and theoretical characterization of one representative biodegradable polymer. To fully realize the potential of these tools and ensure industry uptake, further research and development must focus on scaling these approaches to macroscale and refining the correlation between the experimental findings and theoretical predictions.
A key outcome of the project was also its highly effective public engagement and dissemination strategy, successfully bringing the research closer to the general public and specialized audiences alike. The project results were also recognized within the scientific community, leading to an invited talk at a summer school and a supplementary cover in Macromolecules journal. In addition, the research was presented to Master's and PhD students through multiple seminars.