Molecular Dynamics Simulations on the Thermal Decomposition of Meta-Aramid Fibers

The thermal decomposition mechanism of a meta-aramid fiber was simulated at the atomic level using the ReaxFF reactive force field. The simulation results indicated that the main initial decomposition positions of the meta-aramid fiber elements were C_{aromatic ring}⁻N and C=O, which could be used as targets for the modification of meta-aramid fibers. The meta-aramid fiber elements first decomposed into C6⁻C13 and then into smaller segments and micromolecular gases. The temperature was shown to be the key factor affecting the thermal decomposition of the meta-aramid fibers. More complex compositions and stable gases were produced at high temperatures than at lower temperatures. HCN was a decomposition product at high temperature, suggesting that its presence could be used for detecting thermal faults in meta-aramid fibers. Generation path tracing of the thermal decomposition products NH₃ and H₂O was also performed. NH₃ was produced when the NH₂ group captured an H atom adjacent to the system. H₂O was formed after a carbonyl group captured an H atom, became a hydroxyl group, with subsequent intramolecular dehydration or intermolecular hydrogen abstraction.