1 research outputs found
Prediction of the Thermodynamic Properties of Key Products and Intermediates from Biomass. II
The thermodynamic properties of a wide range of chemical
compounds
relevant to the conversion of biomass-derived oxygenated feedstocks
into fuels or chemical feedstocks were predicted using the correlated
G3MP2 computational chemistry approach. The energetics of a range
of reactions starting from 2,5-furandicarboxylic acid, 3-hydroxypropionic
acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid,
malic acid, lactic acid, 3-hydroxybutyrolactone, furfural, and xylitol/arabinitol
were calculated. The calculated G3MP2 gas phase heats of formation
are mostly within ±2 kcal/mol of the available experimental values.
Heats of formation of the liquid were obtained from calculations of
the boiling point combined with the rule of Pictet and Trouton using
modified values for Δ<i>S</i><sub>vap</sub>. Reaction
energies in the aqueous phase at 298 K were estimated from self-consistent
reaction field calculations of the solvation energy using the COSMO
parametrization. Most of the reactions are exothermic, and the reaction
products are stabilized by aqueous solvation. Endothermic processes
include dehydrogenation, deamination, and dehydration reactions