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Center for Nonlinear Studies |
Efficient enzyme degradation of crystalline cellulose to glucose is one of the main scientific roadblocks to the production of biofuels from lignocellulosic biomass. One way to greatly improve the enzyme degradation process of crystalline cellulose fibrils to glucose is to convert the naturally-occurring crystalline form of cellulose (cellulose I-beta) to a different crystalline form named cellulose III-I. The conversion process from crystalline cellulose I-beta to cellulose III relies on a chemical treatment based on anhydrous liquid ammonia. Recent experiments show that the enzymatic degradation rate increases 2-5 times in cellulose III respect to cellulose I-beta. A physical understanding of (1) how the main structural and thermodynamic differences between these two cellulose crystalline forms affect their different enzyme activity rates, and (2) how liquid ammonia interacts with crystalline cellulose could lead to the design of more efficient degradation protocols. I will present the results obtained in these directions using a multiresolution molecular dynamics simulation approach comprising a number of calculations on both water-solvated and ammonia-solvated cellulose I-beta and cellulose III-I fibrils.
Host: Peter Loxley, loxley@lanl.gov