The conversion of biomass to bio-fuels or highly functionalized chemicals begins with the decomposition of the cellulose and lignin structures to carbohydrates or furanic residues with five or six carbon atoms. Their high concentration in oxygen mandates their dehydration which can be achieved via Brønsted acid catalysis. This process yields levulinic and formic acids which can be further upgraded to industrially useful chemicals or larger aliphatic chains (fuel). However, a substantial portion of unwanted insoluble material, called humins, is also produced. Humins are believed to be furanic polymers decorated by carbon-carbon double bonds and carbonyls. The present work aims at the elucidation of the reaction mechanism for the humin formation which will help in deploying an inhibition plan for the undesirable reaction path. Electronic structure and molecular dynamics calculations are performed considering the solvent effects both implicitly (PCM = polarizable continuum model) and explicitly. Several candidate reactions have been studied such as the keto-enol isomerization and aldol condensation. The effect of the solvent will be elucidated.

Towards the aldol condensation mechanism of biomass derivatives

251st National Meeting (2016)

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