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 (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. We present the results obtained in these directions using a multiresolution molecular dynamics simulation approach as well as quantum chemical calculations.

Multiscale computational study of crystalline cellulose chemical degradation

243rd National Meeting (2012)

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