Investigation of polyurethane pyrolysis characteristics using reactive force field molecular dynamics
Year: 2025
Type: article
Abstract: Polyurethane (PU) pyrolysis characteristics were investigated using reactive force field molecular dynamics simulations to reveal the thermal decomposition mechanisms and product distribution. 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 CO, NH3, and HCN) are formed through radical recombination. At higher temperatures (2400 - 3000 K), carbon rearrangement is promoted, yielding dense C40+ species alongside persistent gases. Results show that PU pyrolysis initiates with C-O-C bond cleavage in the NHCOOCH2 group, generating NHCOO and CH2 fragments. 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.
Source: Frontiers in Chemistry
Authors: Ting Dong, Zhang Ting, xinghua Han, Yanhua Lan
Institution: North University of China
Language: English
Topic: Thermal and Kinetic Analysis
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,801
OpenAlex ID: W4417182245