Article
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Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
Version 1
: Received: 10 October 2023 / Approved: 10 October 2023 / Online: 11 October 2023 (17:25:09 CEST)
A peer-reviewed article of this Preprint also exists.
Li, C.; Yang, Z.; Wu, X.; Shao, S.; Meng, X.; Qin, G. Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis. Int. J. Mol. Sci. 2023, 24, 16403. Li, C.; Yang, Z.; Wu, X.; Shao, S.; Meng, X.; Qin, G. Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis. Int. J. Mol. Sci. 2023, 24, 16403.
Abstract
Polymers' controlled pyrolysis is an economical and environmentally friendly solution to prepare activated carbon. However, due to the experimental difficulty in measuring the dependence between tissues and pyrolysis parameters at high temperatures, the unknown pyrolysis mechanism hinders access to the target products with desirable morphologies and performances. In this study, we investigate the pyrolysis process of polystyrene under different heating rates and temperatures employing reactive molecular dynamics (ReaxFF-MD) simulations. A clear profile of the generation of pyrolysis products determined by the temperature and heating rate is constructed. It is found that the heating rate affects the type and amount of pyrolysis intermediates and their timing, and low-rate heating helps yield more diverse pyrolysis intermediates. While the temperature affects the pyrolytic tissues of the final equilibrium products, either too low or too high a target temperature is detrimental to generating large areas of graphitized tissue. The established theoretical evolution process matches experiments well, thus contributing to preparing target activated carbons by referring to the regulatory mechanism of pyrolytic tissues.
Keywords
Polystyrene; Activated carbon; Pyrolysis; Reactive molecular dynamics
Subject
Chemistry and Materials Science, Materials Science and Technology
Copyright: 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.
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