The reutilization of wastes and their pre-treatment for the production of value-added compounds is the goal of a sustainable industry. A good example is the pulp and paper industry which residues contain lignocellulosic biomass, namely, cellulose, hemicelluloses and lignin among other raw materials of interest. The hydrolysis of some of these components to its simple sugars and its fermentation could allow the production of biofuels (ethanol or butanol). One approach currently under study for process lignocellulosic biomass is its solubilization in ionic liquids (ILs). ILs are molten salts possessing an asymmetric unit comprised of a large organic cation and an organic or inorganic anion, conferring them unique physicochemical properties. Adding the possibility to tune their properties by changing their ions, the range of applications is vast. Several ILs have been studied and used to solubilize cellulose, however, and long before ILs, the thiocyanate salt was successfully used as solvent, and concerning ILs, the ones with the anion [SCN]- also provide good results. It seems that the cyanide moiety of the anion interacts with the hydroxyl groups available in the carbohydrates promoting their dissolution. For further understanding the solvation of carbohydrates, the capacity of ILs anions containing the cyanide moiety, more specifically, [SCN]-, [C(CN)2]-, [C(CN)3]- and [B(CN)4]-, to establish hydrogen bonds with water or with ethanol was investigated from the densities and the radial distribution functions obtained from classical molecular dynamics simulations with the GROMACS code. Aiming more information concerning the type/strength of the existent interactions, excess molar volumes were estimated by applying the definition of excess thermodynamic property, using the estimated densities. These values were also compared with the ones obtained through densities experimentally measured.

Study of the interactions within binary systems of CN-based ionic liquids with water or ethanol through molecular dynamics simulations

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.