Ionic liquids (ILs) are effective solvents for the dissolution of cellulosic biomass due to their ability to solvate cellulose, which is hydrophobic. Molecular Dynamics (MD) simulations and NMR spectroscopy have been utilized to investigate the molecular-level interactions that facilitate the IL enabled dissolution of cellulose. The impact of various water-IL mixtures on the configuration of the sugar ring (e.g. chair or boat) were investigated in addition to the energetics of solvation. It is found that the presence of ILs stabilizes the skewed boat ring configuration in addition to modifying the geometry around the glycosidic bond (i.e. f and ? dihedrals). These changes in geometry are believed to favorably impact the hydrolysis of the glycosidic bond. An enhanced understanding of how ILs facilitate solvation and hydrolysis of the �(1-4) linkage in cellulose may lead to more efficient processing of cellulosic biomass for the production of renewable biofuels and value added chemicals/materials.

Impact of ionic liquids on the structure of cellulose

248th National Meeting (2014)

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