Characterized by low vapor pressure and ease of preparation, DES offer an adaptable platform wherein physicochemical properties such as acidity and polarity can be finely tuned to suit specific applications. Atilhan’s lab has explored these properties toward the delignification of wood chips with a moisture content of 50%, at low temperatures (80-100°C), and with an appreciable efficiency. Capitalizing on this experience, participants involved with this project will harness DES as a dual-function agent, serving as both solvent and catalyst in the direct and efficient extraction of lignin from wood chips and while safeguarding cellulose integrity. Envisioning the design of innovative DES formulations through systematic variations in HBA and HBD selections and ratios, participants will apply a holistic approach grounded in novel molecular modeling techniques to guide DES synthesis. Our proposed pathway involves manipulating several operational and molecular parameters, including HBA/HBD ratios and pH, to disrupt β-O-4 bonds in the lignin structure. Preliminary insights prompt us to consider incorporating acidic groups with shorter alkyl chains in HBD constituents to elevate DES polarity and foster proton donation in the solvent-solute interactions, potentially enhancing the delignification process. Participants will systematically evaluate various facets of the process, such as temperature regimes, pretreatment durations, and wood chip particle sizes, to attain a balance between lignin removal and cellulose preservation. Concurrently, our team aspires to devise a robust solvent recycling strategy, envisioning a process underscored by enhanced solvent recovery rates. Interested participants will also have the opportunity to learn how to apply molecular modeling tools (DFT and MD) in the design and analysis of DES systems and delignification processes, working hand in hand with experimental validations.