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

Chunhe Jiang, Cheng Xue, Wang Liang, Kejiang Li, Bo Liu, Jiaqi Li, Zeng Liang and Jianliang Zhang

Renewable Energy, 2025, vol. 238, issue C

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.

Keywords: Cellulose; Reactive molecular dynamics; Pyrolysis mechanism; Hydrothermal; Microstructure evolution (search for similar items in EconPapers)
Date: 2025
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0960148124020950
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:238:y:2025:i:c:s0960148124020950

DOI: 10.1016/j.renene.2024.122027

Access Statistics for this article

Renewable Energy is currently edited by Soteris A. Kalogirou and Paul Christodoulides

More articles in Renewable Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().