Investigation on tensile strength changes and the fingerprint products of crystalline and amorphous cellulose at their early pyrolysis stage to advance cellulosic wastes recycle

M Li and YF Jia and L Che and DZ Chen and YY Hu and LJ Yin and YH Feng, THERMOCHIMICA ACTA, 751, 180061 (2025).

DOI: 10.1016/j.tca.2025.180061

Understanding the failure mechanics of cellulosic wastes during thermal treatment is crucial for advancing their recycle or recovery. This study employs Reactive force field Molecular Dynamics (ReaxFF MD) simulations to investigate the changes in tensile strength of both crystalline and amorphous celluloses during their early pyrolysis stages. It reveals that the ultimate tensile strength of crystalline cellulose decreases with increasing pyrolysis temperature, and a notable transition from brittle behavior to ductile behavior is observed when temperature is above 1200 K. The number of C2 molecules from pyrolysis reactions is inversely related to the ultimate tensile strength, identifying C2 as a fingerprint product for predicting the tensile strength of crystalline cellulose. Inversely, amorphous cellulose exhibits ductile stretching at all temperatures, with ultimate tensile strength at 1800 K being 0.296 GPa, much lower than 0.657 GPa for crystalline cellulose. These insights provide a theoretical foundation for advancing the process design or recovery of cellulosic wastes.

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