The effect of H2O on the pyrolysis behavior of cellulose: A reactive molecular dynamic investigation

Abstract

This research investigated the pyrolysis mechanism of cellulose under water and vacuum conditions. The effect of water molecules on cellulose pyrolysis is influenced by temperature. Water molecule exhibits inhibitory effects at temperatures of 1800–2100K, resulting in lower gas production compared to vacuum conditions. This inhibition primarily occurs because the presence of water molecules suppresses the cleavage of C-O and C-H bonds. Under low-temperature conditions (1200–1500K), compared to vacuum conditions, the water environment mainly promotes the cleavage of hydroxyl groups in cellulose, thereby facilitating the formation of smaller molecular fragments. At high temperatures (2400–3000K), the participation of water molecules leads to the abundant production of combustible gases such as CO, CH₄, and H₂. The corresponding gas production mechanisms also become increasingly enriched with the involvement of water. The insights gained from this study on the pyrolysis process of cellulose can effectively guide the utilization of biomass resources.