Challenges encountered during the conversion of biomass to fuels and chemicals are critically linked to the uncertainties of the physical properties of the feedstock. Recent quantum chemical study has revealed several details of how lignin can be attacked and cleaved. We have characterized the structural and electronic features of neutral and radical cation lignin model compounds containing �-1 and �-O-4 linkages involved in catalysis of lignin. Also, we make predictions on dissociation energies of different lignin linkages. The underlying stability of cellulose comes from the dense hydrogen bonding (H-bond) network constructed among the crystalline-ordered polysaccharide chains. We have performed computations both at atomistic and coarse-grained level to investigate the thermal responses of various H-bonding networks. Finally, we quantify the relative strength of hydrogen bonding and stacking interactions in cellulose. Importantly, it provides useful clues on rational procedure for the efficient catalytic conversion. Research collaboration with NABC, ORNL, USDA, UNM and GLBRC.

Consideration of substrate properties for catalytic conversion of lignocellulosic biomass

242nd National Meeting (2011)

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