Dissolution of lignocellulosic biomass in ionic liquids: insights from molecular modeling and experimental studies

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Lignocellulosic biomass has been identified as a suitable feedstock for the production of fuels and chemicals. This is required due to the high utilization of fossil fuels which has increased the production of carbon dioxide and had a direct impact on the economic, environmental, political, and life quality of population. Therefore, the current thesis work aims at to dissolve the lignocellulosic biomass and its derived components namely cellulose, hemicellulose, disaccharides and monosaccharides in suitable ionic liquids (ILs). Precise experimental data and reliable theoretical models are basic requirements for the better understanding the dissolution process. In order to evaluate the potential ILs, COSMO-RS model has been used to screen the vast number of ILs for the solvation of cellulose, hemicellulose and simple sugars. Based on the infinite dilution activity coefficients (IDAC) of the components in IL, the selected anions and cations were then visualized by observing their interactions with cellulose, hemicellulose and simple sugars using interaction energies, natural bonding orbital (NBO) analysis and molecular dynamics (MD) simulations. The experimentally obtained solid-liquid equilibria (SLE) values of monosaccharide and disaccharides were then compared with COSMO-RS predicted values. The solubility of monosaccharides and disaccharides in ILs were found to increase with increasing temperature. In addition, the NRTL and UNIQUAC models were successfully correlated with experimental data with a maximum deviation of 5%.
Supervisors: Tamal Banerjee and Vaibhav V Goud