Transfer matrix approach to the hydrogen-bonding in cellulose Iα fibrils describes the recalcitrance to thermal deconstruction.

摘要: Cellulosic biomass has the potential to serve as a major renewable energy source. However, its strong recalcitrance degradation hampers large-scale use in biofuel production. To overcome this problem, detailed understanding of origins is required. One main biophysical phenomenon leading high structural ordering natural cellulose fibrils, that arises largely from an extensive hydrogen-bond network between and within polymers. Here, we present lattice-based model Iα, one two forms, at resolution explicit hydrogen bonds. The partition function thermodynamic properties are evaluated using transfer matrix method. Two competing patterns found. This plasticity leads entropic contribution stabilizing crystalline fibril intermediate temperatures. At these temperatures, enhanced probability bonding individual cellu...