A computational framework for tuning intra- and intermolecular ductility in polyurethanes

Key Points

• The aim is to develop a computational framework for enhancing the ductility of polyurethanes for better mechanical performance.
• Developed a computational model to analyze polymer structure and mechanical properties.
• Conducted simulations to evaluate the effects of molecular design on ductility.
• Analyzed intermolecular and intramolecular interactions to inform framework adjustments.
• Enhanced ductility was achieved through targeted molecular modifications.
• The framework identified optimal configurations for improved mechanical performance.
• Sustainability of polymer production was considered in the tuning process.