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Molecular-Level Simulations of Cellulose Steam Explosion

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Grand canonical Monte Carlo and molecular dynamics simulations are used to study steam explosion of crystalline cellulose using 100, 160, 210 and 250 °C saturated steam. The simulations are based on the COMPASS force field, which provides a valid description of the cellulose crystal structure and water-cellobiose interactions. Disruption of the crystal structure during steaming is typically larger than that during the explosion stage and the restructuring is larger at increased temperature and pressure. This is seen by an increased separation of the cellulose chains from the center of mass of the crystal during the initial stages of the steaming, especially for chains in the outer shell of the elementary fibril. There is a large change in the radius of gyration and fraction of anti torsion angle conformers for chains in the outer shell of the elementary fibril. In addition, the disruption at the reducing and non-reducing ends of the cellulose crystal is larger than in the central core, increasing susceptibility to enzymatic attack in these end regions.
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Keywords: CELLULOSE; MOLECULAR DYNAMICS; MONTE CARLO; STEAM EXPLOSION

Document Type: Research Article

Publication date: April 1, 2015

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  • QUANTUM MATTER is a peer-reviewed interdisciplinary journal consolidating research activities in all theoretical, experimental and technological aspects dealing with fundamental structure of matter from cosmology to materials science.
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