Speaker
Descrizione
The development of sustainable polymeric materials for industrial applications requires advanced methodologies capable of linking molecular structure and functionality to macroscopic performance while adhering to the Safe and Sustainable by Design (SSbD) framework. In this work, a multiscale modelling approach is presented to investigate the behavior of lignin-based systems and support the accelerated design of bio-based materials. Lignin is an abundant natural polymer obtained from biomass and industrial residues and represents a promising sustainable alternative for polymer formulations. However, its complex and heterogeneous molecular structure makes the construction of representative models particularly challenging. To address this issue, we developed an automated workflow for the generation of lignin chains with controlled structural features, starting from the definition of monomer units, linkage types, chain length, and initial structural parameters. The workflow enables the rapid construction of lignin architectures with different degrees of structural variability, providing molecular models suitable for atomistic simulation studies.
As a representative use case, we considered softwood lignin, which is primarily composed of guaiacyl (G) units connected through β-O-4 linkages. The generated lignin models were then used to investigate formulations with polymeric bio-based matrices, such as poly-3-hydroxybutyrate-co-3-hydroxyhexanoate (PHBH), with the aim of studying the interactions between lignin and the polymer environment and evaluating their influence on material properties. Future work will focus on integrating automated and data-driven workflows, allowing to access materials properties at the molecular level, together with an acceleration of sustainable materials design in accordance with SSbD principles.
| Consenso all'uso dei dati | Acconsento che l'abstract possa essere incluso nel programma del convegno e nel libro degli abstract. Acconsento al trattamento dei dati personali per finalità organizzative del convegno, in conformità al GDPR. |
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| Giovane Ricercatore (under 40) | Yes |
