With increasing interest in the use of lignocellulosic biomass for the production of renewable transportation fuels, new approaches for biomass pretreatment have been of considerable interest. The conversion of biomass cellulose to water-soluble sugars is currently one of the most intensive demands worldwide. The use of ionic liquids has been described as a new potentially viable development in this area. Indeed, previous work indicates that carbohydrates are soluble in some imidazolium based ionic liquids. For a better understanding of the behavior of such systems, theoretical quantum chemical calculation have become complementarities of experimental measurements. The goal of this work is to investigate the fundamental natures of the interaction between glucose or cellulose and imidazolium based ionic liquids using ab initio calculations and comparing these results with experimental data. Furthermore, a characterization study was made to investigate the changes in the cellulose structure during the process of solubility and regeneration with ionic liquids.
Keywords: Ab initio calculations; Cellulose; Glucose; Ionic liquids.
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