Correlated G3MP2 molecular orbital methods have been used to model the pathways for forming biofuels from biomass. We have mapped the thermodynamics for the reactions starting from oxygenated biomass species derived from glucose to form a broad range of products including more hydrogenated acids, hydrogenated species such as alkanes, and alcohols with less oxygen. These pathways can be used to determine the most important reactions which need to be studied as catalyzed processes, for example with acid catalysis.  The gas phase acidities and pKa's in aqueous solution have been calculated, the latter using the COSMO self-consistent reaction field approach and parameterization.

Prediction of the thermodynamic properties of key products and intermediates from biomass

245th National Meeting (2013)

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