Monday, November 8, 2010: 5:00 PM
150 G Room (Salt Palace Convention Center)
It is known that solvent and solvent effect play an important role in many catalytic reactions. Here the effects of solvent on acid catalyzed glucose conversion to HMF were investigated. Ab initio molecular dynamics and metadynamics simulations were used to investigate the reaction mechanisms and associated barriers in various water/DMSO mixtures. The multi-dimensional free energy surfaces (FES) obtained allows accurate determination of both the reaction free energies and barriers in different solvent systems. In addition, complementary experiments were carried out to determine the HMF yields and validate the effects of solvents on sugar reactions. Solvent is found to play a critical role during proton catalyzed sugar reactions. Solvent affects reaction pathways and associated barriers significantly. The thermodynamic equilibrium and the kinetic reaction rate constants were also determined and compared with available experimental data.