Multiscale Modeling of (Hemi)cellulose Hydrolysis and Cascade Hydrotreatment of 5-Hydroxymethylfurfural, Furfural, and Levulinic Acid

Abstract

Numerous research studies have recently demonstrated a huge physical potential of the cascade companies' utilization of the renewable waste ligno-cellulosic biomass sources by the fractionation, de-polymerization and valorization of cellulose, hemicellulose, and lignin, separation, and subsequent catalytic conversion of the monomeric building blocks to biofuels, bio-based chemical substances and biomaterials. 5-Hydroxymethylfurfural (5-HMF), levulinic acid (LA) precursors, and furfural (FUR) are, in most characteristic platform compound compositions, produced by the water-mediated acidic hydrolysis of furans, pentose, and hexose carbohydrate sugars, which can be hydrogenated, oxidized, or dehydrated. These processes were subjected to surprisingly many systematic modeling applications on various operation scales. However, only a limited representative number of works managed to link any of atomistic- (ab initio density functional theory (DFT)), meso- (kinetic Monte Carlo (KMC), mean-field mechanistic rate micro-kinetics and diffusion) or macroscales (computational fluid dynamics (CFD), process model simulations and techno-economics), or integrate them together with classical equipment environment engineering tools (reaction energy thermodynamics, optimizing heat, momentum and mass balances and applicative reactor design). This Review article highlights the integration of interface chemistry methods as an emerging development approach that allows linking the insights about the molecular level measurements with elementary surface steps, while further with diffusive/convective transfers and process integration.