ORIGINAL RESEARCH article
Front. Chem.
Sec. Polymer Chemistry
Investigation of polyurethane pyrolysis characteristics using reactive force field molecular dynamics
Provisionally accepted
- North University of China, Taiyuan, China
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Polyurethane (PU) pyrolysis characteristics were investigated using reactive force field molecular dynamics simulations to reveal the product distribution and thermal decomposition mechanisms. A PU molecular model was constructed and simulated its pyrolysis process at 1500 - 3000 K, analyzing potential energy changes, product species, carbon-containing component distribution, main gas products, main intermediate products and initial cleavage pathways. At 1500 K, PU mainly decomposes into NHCOO and CH2 fragments, with concurrent gas release. At 1800 - 2100 K, aromatic amines, olefins, and gases (including CO2, CO, and NH3) are formed through radical recombination. At higher temperatures (2400 - 3000 K), carbon rearrangement is promoted, yielding dense C40+ species alongside persistent gases. The results show that PU pyrolysis initiates with the C-O-C bond cleavage of the NHCOOCH2 group, generating NHCOO and CH2 fragments, and this cleavage occurs via a homolytic pathway. The dynamic competition between main chain scission and radical recombination drives the complex pyrolysis network, with temperature governing product diversity. This work provides microscopic insights into PU thermal degradation, supporting applications in fire safety assessment and material recycling.
Keywords: polyurethane, reactive force field, product distribution, Main products, Pyrolysis mechanism
Received: 28 Aug 2025; Accepted: 24 Nov 2025.
Copyright: © 2025 Ting, Ting, Hua and Hua. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Dong Ting
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