General component additivity, reaction engineering, and machine learning models for hydrothermal liquefaction†

Hydrothermal liquefaction (HTL) is the process of breaking down renewable biomass resources in hot compressed water to produce crude bio-oil. There are more than a thousand experimental biocrude yields in the literature. We use this extensive data set to parameterize new models for HTL. These new models are general in that they can handle any biomass feedstock and HTL at any set of reaction conditions. We report new component additivity, reaction engineering, and machine learning models that correlate the experimental data and predict biocrude yields with a median absolute residual of no more than 6.3 wt%. These new models predict literature biocrude yields more accurately than any of the previously published models for HTL of biomass. The new component additivity model employs coefficients that are continuous functions of reaction severity and biomass loading (wt%). The new reaction engineering model includes the possibility of portions of the initial feedstock (e.g., lipids) being in one of the product fractions (e.g., biocrude) at t = 0. The decision tree model provided the best fit of the biocrude yields, but it also had far more parameters than did the other models. The component additivity model was superior to the reaction engineering model in fitting the HTL biocrude yields. However, the reaction engineering model is statistically better than the component additivity model at predicting biocrude yields. We use the new models to identify HTL reaction conditions that would maximize yields of biocrude for different types of biomass yet to be investigated experimentally.