Effective strategies for improving the efficiency of biofuel and bioproducts production from plant cell wall lignocellulosic biomass via cellulose hydrolysis require a detailed understanding of the structure and dynamics of the biomass, a complex material composed of cellulose, hemicellulose, pectin, and lignin polymers.
To reduce biomass recalcitrance to hydrolysis by improving pretreatment and designing improved feedstock plants, a detailed understanding of biomass structure, mechanics, and response to pretreatment regimes is needed.
This multiyear INCITE project is simulating full lignocellulosic biomass systems, consisting of cellulose, lignin and hemicelluloses at both physiological and pretreatment conditions. The simulations are helping to obtain a detailed knowledge of the fundamental molecular organization, interactions, mechanics, and associations of bulk lignocellulosic biomass. Furthermore, simulations of pretreatments effects on biomass structure and dynamics permit a rationalization of a wide range of experimental data.
This work forms an integral part of a larger effort comprising the Bioenergy Science Center, the ORNL Biofuels Science Focus Area, and the Center for Lignocellulose Structure and Formation aimed at integrating experimental and leadership-class computation to synergistically derive information on lignocellulosic assembly degradation at an unprecedented level of detail.
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