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Thermochemical property predictions in biomass transformation to fuel components and value-added chemicals

Biomass transformation to fuel and platform chemicals is of an immense interest in the world. The thermochemical data for various reactions involved during biomass transformations to fuel components, fuels and platform chemicals has been investigated using highly accurate Gaussian-4 (G-4) method. Glucose to 5-hydroxymethyl furfural (5-HMF) conversion is a two-step pathway, where first step, glucose isomerization to fructose is highly endothermic with high activation energies. 5-HMF upgradation can be carried through hydrogenation, oxidation, condensation and rehydration. Upgradation of HMF to fuel and value-added chemicals (VAC) is industrially important process that can reduce the demand of petrochemical based products. Thermochemical calculations predict the hydrogenation of 5-HMF to 2,5 dimethyl furan (2,5 DMF) is feasible and follow either pathways with dihydroxy methyl furan (DHMF) and methyl furan (MF) as intermediates. The total Gibb’s Free energy difference for the 5-HMF transformation to 2,5 DMF is highly exothermic.  The condensation, rehydration and oxidation reactions of 5- HMF also predicted to be feasible and highly exothermic in nature, that can have potential application in industrial processes. Ethanol is mixed with petrol to run the vehicle on reduced fuel. Ethanol can be obtained from glucose following glycolysis pathway, breaking C-6 sugar to two C-3 sugars. Glyceraldehyde and pyruvic acid are the intermediates in the glycolysis cycle with positive Gibbs free energy change, hence require high temperature. 