MOLECULAR ENGINEERING OF SUSTAINABLE POLYMERS WITH PHYSICS-BASED MODELING AND AI

The growing emphasis on environmental remediation and sustainability has underscored the need to create eco-friendly commodity materials, and in no application is this concern more pressing than for polymeric materials. Existing commodity polymers, which are derived from non-renewable petrochemical resources, pose significant environmental challenges due to their limited recyclability and persistence in the environment. However, despite these issues with existing polymers, biology reminds us that high-performing and sustainably synthesized polymers can be created with negligible environmental impact. Critical to accessing this hypothetical space of sustainable polymer design is the need to understand the chemical reactivity necessary to make and break bonds in polymeric materials. Provided the difficulty and cost of accessing finely detailed reactivity information experimentally, the field of polymer synthesis stands to benefit from advances in computational molecular science that can conduct such experiments in silico. During his CAS appointment, Professor Jackson will perform proof-of-principle work to create a novel computational framework that leverages physics-based modeling and AI to engineer the molecular structures of sustainable and synthesizable lactone-based polymers.