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Center for Nonlinear Studies |
The solvation and saccharification of cellulose is a major cost-driver in the production of biofuels and other value-added products that utilize biomass as the feedstock. In the interest of lowering these costs, we developed an innovative carboxylate-functionalized ionic liquid (IL) 1-propanoic-3-methylimidazolium acetate ([COOH-Et-MIM+] [OAc-]) to emulate the active-site environment surrounding cellulose in endoglucanase inverting enzymes. Based on computations, we hypothesized this IL to both solvate crystalline cellulose fibrils and rapidly hydrolyze them to yield glucose at a rate faster than current enzymatic processes, but without the need for chemical pretreatment or enzyme cocktails. Whereas current enzymatic processes can take days, our estimations based on the Density Functional Theory (DFT) calculated activation energy and the conformation distributions from Molecular Dynamics (MD), predict 80% conversion of cellulose to glucose in less than a few hours at mild temperature (350 K). I will present details of the liquid nano-structure along with insights towards further optimization of this IL for simultaneous solvation and saccharification of cellulosic compounds.
Host: Sandrasegaram Gnanakaran