Due to the robust 3D structures of secondary plant cell walls, biomass is recalcitrant to conversion to biofuels and other high-value bioproducts. This recalcitrance can be, in principle, overcome by solvent pretreatment. Three classes of solvent-based pretreatments are of particular interest: organic cosolvents, ionic liquids, and deep eutectic solvents. Each of these has been shown experimentally to increase the efficiency of biomass conversion to bioproducts relative to previous methods. Smith’s team will apply state-of-the-art adaptive sampling molecular dynamics simulations on Summit to determine structural changes to cellulose and lignin together with the free energy of binding between biomass polymers in seven different pretreatment solvents (and water) derived from organic cosolvents, ionic liquids, and deep eutectic solvents. The simulations will provide atomic-scale details of biomass-solvent interactions, which will lead to a quantitative determination of the physical properties required of effective biomass solvents. Furthermore, the simulations will serve as a means to rationalize a wide range of ongoing experimental studies.
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