What is it about?
This study focuses on the structure and behavior of a biobased plastic known as poly(butylene 2,5-furandicarboxylate) (PBF), which is related to another well-known bioplastic, poly(ethylene 2,5-furandicarboxylate) (PEF). Advanced computational and spectroscopic techniques were employed to explore the different shapes (conformations) and how these shapes influence the properties of PBF in both its ordered (crystalline) and disordered (amorphous) forms. It was found that specific conformations of the PBF molecules dominate in different regions: one type in the disordered areas and another in the ordered, crystalline areas. A more accurate crystal structure for PBF was proposed, improving upon previous models and providing better insights into how the microscopic structure of the polymer affects its overall properties.
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Why is it important?
This research contributes to a better understanding of how biobased plastics like PBF can be designed for specific uses based on their structural characteristics.
Perspectives
This work began as an undergraduate student's project and ended up involving a large team, including the lab synthesis group, quantum chemistry experts, and inelastic neutron spectroscopy specialists. The final paper highlights the advantages of the 'computational spectroscopy' approach in uncovering the relationships between the molecular structure and the microscopic and macroscopic properties of polymers.
Prof. Paulo Ribeiro-Claro
Universidade de Aveiro
Read the Original
This page is a summary of: From PEF to PBF: What difference does the longer alkyl chain make a computational spectroscopy study of poly(butylene 2,5-furandicarboxylate), Frontiers in Chemistry, December 2022, Frontiers,
DOI: 10.3389/fchem.2022.1056286.
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