Solvation of biomass feedstock is important to increase the substrate accessibility to enzymatic degradation and also for inorganic catalysis. Accomplishing quick and efficient deconstruction of cellulose is one of the obstacles prohibiting biofuels from being economically favorable over petroleum-based products. Ionic Liquids present a large array of possibilities and tunable parameters for desired solvation environments. Using classical simulations the introduction of ethyl-glycol chains to an imidazolium cation is seen to reduce viscosity and create more tolerable of an environment for cellulase enzymes. The acetate anion is seen to interact with the hydroxyls of the substrate producing favorable solvation. Additionally, the conformation of the sugar rings are seen to be impacted by the pegylated ionic liquid taking the ring puckering from a chair in aqueous environments to a skewed boat conformation which decreases the activation energy of hydrolysis. This Ionic Liquid poses potential gains in speed and efficiency of biomass processing.

Pegylated ionic liquid for solvation of biomass: <i>In-silico</i> insights into solvation, conformation effects, and energetics

251st National Meeting (2016)

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Pegylated ionic liquid for solvation of biomass: In-silico insights into solvation, conformation effects, and energetics