Original Computational Techniques for Optimization of Polymers Using Sustainable SYnthesis – OCTOPUSSY

This project aims at the design and synthesis of novel polymers derived from renewable feedstocks with application as commodity or specialty materials (e.g. flexible sustainable packaging), using a synergetic computational and experimental dialogue. For this purpose, artificial intelligence models based notably on quantum chemical descriptors will be developed to predict the main physicochemical properties of interest. They will be then used in an in silico screening process to select the most promising materials, which will be submitted to experimental synthesis and characterization. In parallel, a thorough experimental and theoretical investigation of the existing polymers will allow for a better understanding of the mechanisms involved in aging and barrier properties, which are key for application in real life.