High-temperature decomposition of amorphous and crystalline cellulose: reactive molecular simulations
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We study the thermal decomposition of cellulose using molecular simulations based on the ReaxFF reactive force field. Our analysis focuses on the mechanism and kinetics of chain scission, and their sensitivity on the condensed phase environment. For this purpose, we simulate the thermal decomposition of amorphous and partially crystalline cellulose at various heating rates. We find that thermal degradation begins with depolymerization via glycosidic bond cleavage, and that the order of events corresponds to a randomly initiated chain reaction. Depolymerization is followed by ring fragmentation reactions that lead to the formation of a number of light oxygenates. Water is formed mainly in intermolecular dehydration reactions at a later stage. The reaction rate of glycosidic bond cleavage follows a sigmoidal reaction model, with an apparent activation energy of 166 ± 4 kJ/mol. Neither the condensed phase environment nor the heating programme have appreciable effects on the reactions. We make several observations that are compatible with mechanisms proposed for cellulose fast pyrolysis. However, due to the absence of anhydrosugar forming reactions, the simulations offer limited insight for conditions of industrial interest. It remains unclear whether this is a natural consequence of the reaction conditions, or a shortcoming of the force field or its parameter set. Graphic abstract
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Between 200 and 400°C, major holocellulose breakdown dominated, yielding levoglucosan, CO, CO2, and light gases.
“Between 200 and 400 • C, major holocellulose breakdown dominated, yielding levoglucosan, CO, CO 2 , and light gases [89].”
From Pilot-Scale Slow Pyrolysis, Post-Heat Treatment, and Self-Heating Performance of Biochar Fuels Derived from Construction, Renovation, and Demolition (CRD) Wood Waste (2026) · cites this paper as [89]
The Chain depolymerization section (page not available) explicitly says the simulations found no levoglucosan (LGA) or other anhydrosugars, contrary to the claim that breakdown yielded levoglucosan. The paper does report carbon dioxide among its products, but its simulations concern cellulose at artificially high temperatures, not holocellulose breakdown specifically between 200 and 400°C. (LLM, conf=0.84)
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- Authors
- Paajanen, A., Rinta-Paavola, A., & Vaari, J.
- Affiliations
- VTT Technical Research Centre of Finland (FI)
- Corresponding author
- Paajanen, Antti
- Venue
- Cellulose
- Published
- 2021-07-29
- Volume
- 28
- Issue
- 14
- Pages
- 8987-9005
- ISSN
- 0969-0239 (ISSN-L)
- 1572-882X
- OpenAlex
- W3193321276
- Cited by
- 51
- References
- 70
- Citations by year
- 2026: 13 · 2025: 12 · 2024: 13 · 2023: 7 · 2022: 5 · 2021: 1
- FWCI
- 1.98
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Locations
- Cellulose (publishedVersion, cc-by)
- Aaltodoc (Aalto University) (submittedVersion, cc-by)
- Funders
- Academy of Finland (290506)
- Technical Research Centre of Finland
- Topics
- Physical Sciences › Engineering › Biomedical Engineering › Thermochemical Biomass Conversion Processes
- Physical Sciences › Materials Science › Materials Chemistry › Thermal and Kinetic Analysis
- Physical Sciences › Engineering › Biomedical Engineering › Biofuel production and bioconversion
- Keywords
- amorphous cellulose, glycosidic bond cleavage, chain scission, depolymerization, ring fragmentation, oxygenated compounds, intermolecular dehydration, water formation, heating rate effects, activation energy, fast pyrolysis, ReaxFF reactive force field, reaction kinetics
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