(150g) Using Molecular Simulation to Improve the Efficiency of Biomass Processing

Interest in biomass as a feedstock for chemical processes has been increasing over the last several years. In order to compete economically, conversion of biomass to small molecules for production of fuels and value-added chemicals must become more efficient. However, a major hurdle to chemical processing is the robust structure of biomass and subsequent resistance to breakdown. In the past ten years, experiments have shown ionic liquids, a special group of solvents, have the rare ability to dissolve biomass. While there are countless ionic liquids known to the research community, these experiments are not guided by molecular scale design principles, hindering more promising research. This project focuses on providing fundamental knowledge to explain the ionic liquid-mediated biomass dissolution by using molecular dynamics (MD) coupled with enhanced sampling techniques. Enhanced sampling allows the efficient exploration of the free energy landscape of a system by modifying MD algorithms. Specifically, an enhanced sampling technique called metadynamics will be used to explore glucose's conformational free energy surface, which can be used to better understand the mechanism of dissolution in ionic liquids. Insight from these simulations can then be applied to larger sugar oligomers that constitute cellulosic biomass.