Understanding chemical recycling of solid plastic waste via theoretical approach

The remarkable increase of plastic production in recent decades poses many harmful impacts on the environment and people’s health. CYCLER aims to build up a fundamental understanding of the chemistry involved in chemical recycling processes of solid plastic waste (SPW) by: 1) developing robust theoretical protocols for solution/melted phase determination of chemistry models parameters (i.e. kinetic rate constants of elementary reaction, thermodynamic and transport properties) and by 2) developing a priori semi-detailed chemical kinetic model for different polymers representative of SPW streams. Ultimately this project, by providing high-accuracy kinetic models, supports the industrial-scale implementation of thermochemical conversion technologies towards a circular approach to SPW management.To achieve the goals, CYCLER will exploit the combination of various approaches including the quantum chemical, molecular dynamics and metadynamics methods. The calculation will be performed for pure plastic polymers typically found in SPW streams (i.e. polyethylene, poly methyl methacrylate, polyamide and polystyrene) so as to cover a large set of chemical functionalities. Detailed information on the chemical reactivity, the possible reaction pathways, and knowledge of the free energy hypersurface will be assessed to derive systematic structure/reactivity relationships.CYCLER drives a step-change advance in the state of art of solution phase computational chemistry, applied chemical kinetics and chemical reaction engineering by proposing a novel theoretical kinetic framework that, coupled with semi-detailed chemistry models, allow fundamental chemical understanding and thus optimization of process conditions at the industrial level. The advanced knowledge in the chemical recycling of SPW, academic networks, and the transferable skills acquired from the MSCA PF will enormously support me in fulfilling my career goal, to be an independent researcher.