(62f) Development of a Detailed Reaction Kinetic Model for Cellulose Fast Pyrolysis

Fast pyrolysis of biomass involves a complex network of competing reactions that results in the formation of bio-oil, non-condensable gaseous species, and solid char. Bio-oil is a mixture of anhydro sugars, phenolic compounds, furan derivatives and low molecular weight oxygenated compounds. The development of a detailed reaction kinetic model to predict the yields of the various pyrolysis products is of utmost importance to understand the relative contributions of the various reaction pathways and the effect of process parameters like temperature, pressure, and the mineral content of biomass. The existing kinetic models are global, as they lump the various product species into different fractions like char, condensable and non-condensable gaseous species, thus ignoring the individual identity of the reaction steps that lead to the various products. We have developed a comprehensive mechanistic model for the fast pyrolysis of cellulose, which incorporates the individual steps for the formation of important products like levoglucosan, glycolaldehyde, 5-hydroxymethyl furfural, furfural and formic acid. A computational framework based on kinetic Monte Carlo (KMC) simulations was constructed to solve the kinetic model and predict the time evolution of the product yields. The predictions are compared with experimental data from different sources reported in the literature. The promising results of this study and the applicability of the model for complex biomass systems will be addressed in this presentation.