Quantum Mechanical Modeling of the Decomposition of Sugars During Acid Hydrolysis of Biomass

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Abstract

The treatment of biomass with hot acid is an intriguing option for preparing cellulose for enzymatic hydrolysis or for directly hydrolyzing cellulose. The goal of these two procedures is to convert the cellulose in biomass into sugars that can either be used as a fermentation substrate for ethanol, a transportation fuel, or as a feedstock for chemical production. Quantum mechanical modeling of the decomposition of sugars during acid hydrolysis of biomass was studied. The calculations were carried out using the Gaussian 03 suite of programs. The rate constants obtained for the ring opening mechanism was lower than for the direct mechanism. However, this did not include the dehydration steps. These reactions should have barriers of ∼ 20 kcal/mole, which should make the two mechanisms more comparable.

Original languageAmerican English
Pages866-867
Number of pages2
StatePublished - Sep 2004

NREL Publication Number

  • NREL/CP-510-36367

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