Mastering and fine-tuning elementary reaction and transport phenomena in the reductive catalytic fractionation of lignocellulosic biomass

Finding alternatives to fossil resources, aiming to fulfil the needs of our society in a sustainable way, is one of the foremost challenges in the 21st century. Within this context, lignocellulose biorefining is a promising technology, enabling a route to renewable chemicals, materials and energy. The lignin-first (LF) biorefinery concept has recently emerged to complement traditional carbohydrate biorefining, with focus on lignin valorization. The reductive catalytic fractionation (RCF) of lignocellulosic feedstocks is a LF biorefining process that combines biomass fractionation, via solvolytic transformations, with heterogeneously catalyzed lignin depolymerization and stabilization, having a high potential towards the sustainable production of added-value building blocks from biomass. In this poster a computational modelling methodology is presented to investigate the reductive catalytic fractionation of lignocellulosic biomass with focus on lignin transformations from its native form in biomass towards the formation of bio-aromatics. First, reaction-diffusion models, relying on simple kinetics, probe the diffusion of lignin model compounds to identify kinetically-limited regimes. Second, two kinetic models based on the continuum theory of lumping are proposed to describe lignin solvolysis and depolymerization, which will be validated using existing and newly acquired experimental data. Finally, the developed models will be combined with molecular reconstruction methods, enabling the structural characterization of key LF products (up to light oligomers).