We use molecular simulation to elucidate the structural behavior of small hydrated cellulose I� microfibrils heated to 227�C (500 K). We show that at high temperature a three-dimensional hydrogen bond network forms, made possible by hydroxymethyl groups changing conformation from trans-gauche (TG) to gauche-gauche (GG) in every second layer corresponding to 'center' chains in cellulose I� and from TG to gauche-trans (GT) in the 'origin' layer. The presence of a regular three-dimensional hydrogen bond network between neighboring sheets eliminates the possibility of twist, whereas two-dimensional hydrogen bonding allows for microfibril twist to occur. Structural features of this high temperature phase as determined by molecular simulation may explain several experimental observations for which no detailed structural basis has been offered.

High temperature behavior of cellulose I

241st National Meeting (2011)

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