Upgrading Biomass Using In Silico Designed Ionic Liquids

George Washington University, Washington DC

Investigators

Abstract

The proposed work will develop integrated processes for deconstruction and upgrading of lignocellulosic biomass using ionic liquids that are computationally designed to be functional and environmentally benign. Despite significant efforts in research aimed at valorization of lignocellulosic biomass for producing liquid transportation fuels and chemicals, economically-viable and efficient processes are still lacking. The proposed research project will combine state-of-the-art computational methodology with synthetic and process chemistry to iteratively design novel ionic liquids to enable direct conversion of the biopolymers contained in lignocellulose to small-molecule building-block (platform) chemicals. The ultimate objective is the development of a systematic approach for computational design of task-specific ionic liquids for lignocellulose processing that are optimized for function and environmental performance. Ionic liquids are 'designer' solvents that can be tuned to facilitate key steps of lignocellulosic biomass processing. Their potential has not materialized for three reasons: i) challenges in simultaneously optimizing numerous physicochemical properties and reactivity metrics that must be met for industrial use; ii) environmental toxicity of many ionic liquids; and iii) significantly higher cost compared to conventional solvents. Although computational methods are being applied to identify ILs with specific functions, such as dissolution and de-crystallization of cellulose, they are not used to iteratively design new ionic liquids with the goal of simultaneously optimizing multiple performance criteria. Furthermore, there is little to no systemic design of ionic liquids with minimal toxicity and high biodegradability. The proposed research aims to develop data-driven computational approaches, guided by insights from mechanism of function and biological action, to effectively inform the design of new ILs with desirable efficacy and reduced potential for human and environmental toxicity. The proposed work, if successful, may lead to the development of safer ionic liquids that can be used in biomass processing and next-generation processes for biomass upgrading based on task-specific ionic liquids optimized for function. The proposed research, if successful, can have important societal impact related to environmental sustainability and economic development of rural areas. In addition to training graduate students in research, the research team plans to develop a toxicology coursework for chemistry students and a new MS program in Environmental and Green Chemistry at George Washington University. The project will involve outreach activities related to green and sustainable chemistry aiming to promote STEM education, including a Green Chemistry, Public Health and Science Policy forum at George Washington University and mentoring of local high school teachers interested in integrating Green Chemistry concepts into their curricula. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.