Biphasic Dehydration of Sugars to 5-Hydroxymethylfurfural and Furfural—Multiscale Modeling for Easier Optimization and More Accurate Solvent Selection

An integrated and multiscale modeling framework is introduced to accurately model the biphasic dehydration of a mixed carbohydrate feed from typical lignocellulosic waste biomass to form 5-hydroxymethylfurfural and furfural. This modeling framework integrates computational chemistry into a process model, allowing for a greater exploration space for process design. Moreover, this multiscale model is used to demonstrate more accurate solvent selection that is in line experimental data, unlike the existing solvent screening methods. For this purpose, a pool of five commonly used organic solvents for this system are considered, which are 1-butanol, 2-butanol, methyl isobutyl ketone, 2-methyltetrahydrofuran, and tetrahydrofuran.