PHURIOUS: Highly reactive PolyHydroxyURethanes from bIobased resOUrceS

PU are thermoset materials with very high environmental footprint, particularly because of the use of isocyanate molecules in their synthesis. Isocyanates are harmful substances (toxic, sensitizing even CMR), targeted by REACH restrictions. In this context, PHU polymers show several advantages: (i) they can be more easily synthesized from biobased resources, (ii) they are isocyanate-free materials, (iii) their synthesis pathway can lead to CO2 sequestration. Nevertheless, PHU precursors, i.e. cyclic carbonates and amines, have much lower chemical reactivities than isocyanates, needing higher reaction temperatures and leading to longer crosslinking times, preventing any industrial applications.

Several research strategies have been proposed for enhancing the crosslinking kinetics of PHU, and involve the identification of (i) new cyclic carbonates and amines precursors, potentially substituted near the reactive groups, and of (ii) new catalysts allowing the chemical activation of both precursors. Considering the huge quantity of potential precursors/catalysts combinations, the PHURIOUS project aspire to take advantage of the recent developments in Artificial Intelligence (AI), to quickly identify the most suitable conditions to develop new biobased PHU materials with enhanced reactivity. PHURIOUS plan to use an innovative strategy, based on the coupling of high throughput experimental methods in polymer chemistry, with digital tools such as ab initio calculations and symbolic AI, for accelerating the development of new PHU, while limiting the number of PHU chemical systems to be tested.

Scientifically, the PHURIOUS project will deeply investigate the chemical and physicochemical phenomena governing the PHU reactivity. PHURIOUS will also lead to the development of new machine learning models, capable of considering the chemical structure of organic molecules and polymers, and will definitively extend the scope of AI in materials science.

PHURIOUS will take advantages of the expertise of 5 complementary laboratories, especially in polymer chemistry (CEA-LITEN, ICGM) and polymer high-throughput synthesis (LCPO), in numerical modelling of organic molecules reactivity (ICR), and in AI (CEA-LIST). The consortium plans to recruit 2 PhD students, and 2 post-doctoral researchers.