OB72 A theoretical study of two dehydration reactions in water: fructose to 5-hydroxymethylfurfural and glycerol to acrolein

Friday, June 10, 2011: 9:20 AM
Columbus Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Stavros Caratzoulas and Dionisios G. Vlachos, Chemical Engineering, University of Delaware, Newark, PA

We present a theoretical study on two acid-catalysed dehydration reactions in solution. We discuss how the solvent affects the mechanism and energetics – in ways that cannot be captured by zero-Kelvin electronic structure calculations with or without implicit solvation. Our findings are based on free energy QM/MM Molecular Dynamics simulations.

Extended Abstracts: