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Polymers 2018, 10(7), 691; https://doi.org/10.3390/polym10070691

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

1
College of Engineering and Technology, Southwest University, Chongqing 400715, China
2
Electric Power Research Institute of State Grid Chongqing Electric Power Company, Chongqing 401123, China
*
Author to whom correspondence should be addressed.
Received: 21 May 2018 / Revised: 17 June 2018 / Accepted: 19 June 2018 / Published: 21 June 2018
(This article belongs to the Special Issue Simulations of Polymers)
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Abstract

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 Caromatic 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. View Full-Text
Keywords: meta-aramid; thermal decomposition; ReaxFF; reactive molecular dynamics meta-aramid; thermal decomposition; ReaxFF; reactive molecular dynamics
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Yin, F.; Tang, C.; Wang, Q.; Liu, X.; Tang, Y. Molecular Dynamics Simulations on the Thermal Decomposition of Meta-Aramid Fibers. Polymers 2018, 10, 691.

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