Cargando…

Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis

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 microstructure and pyrolysis parameters at high temperatures, the unknown pyrolysis mechanism hinders acc...

Descripción completa

Detalles Bibliográficos
Autores principales: Li, Chao, Yang, Zhaoying, Wu, Xinge, Shao, Shuai, Meng, Xiangying, Qin, Gaowu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10671678/
https://www.ncbi.nlm.nih.gov/pubmed/38003591
http://dx.doi.org/10.3390/ijms242216403
_version_ 1785149445759827968
author Li, Chao
Yang, Zhaoying
Wu, Xinge
Shao, Shuai
Meng, Xiangying
Qin, Gaowu
author_facet Li, Chao
Yang, Zhaoying
Wu, Xinge
Shao, Shuai
Meng, Xiangying
Qin, Gaowu
author_sort Li, Chao
collection PubMed
description 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 microstructure 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 (PS) 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 that low-rate heating helps yield more diverse pyrolysis intermediates. While the temperature affects the pyrolytic structure of the final equilibrium products, either too low or too high a target temperature is detrimental to generating large areas of the graphitized structure. The reduced time plots (RTPs) with simulation results predict a PS pyrolytic activation energy of 159.74 kJ/mol. The established theoretical evolution process matches experiments well, thus, contributing to preparing target activated carbons by referring to the regulatory mechanism of pyrolytic microstructure.
format Online
Article
Text
id pubmed-10671678
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-106716782023-11-16 Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis Li, Chao Yang, Zhaoying Wu, Xinge Shao, Shuai Meng, Xiangying Qin, Gaowu Int J Mol Sci Article 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 microstructure 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 (PS) 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 that low-rate heating helps yield more diverse pyrolysis intermediates. While the temperature affects the pyrolytic structure of the final equilibrium products, either too low or too high a target temperature is detrimental to generating large areas of the graphitized structure. The reduced time plots (RTPs) with simulation results predict a PS pyrolytic activation energy of 159.74 kJ/mol. The established theoretical evolution process matches experiments well, thus, contributing to preparing target activated carbons by referring to the regulatory mechanism of pyrolytic microstructure. MDPI 2023-11-16 /pmc/articles/PMC10671678/ /pubmed/38003591 http://dx.doi.org/10.3390/ijms242216403 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Li, Chao
Yang, Zhaoying
Wu, Xinge
Shao, Shuai
Meng, Xiangying
Qin, Gaowu
Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
title Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
title_full Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
title_fullStr Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
title_full_unstemmed Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
title_short Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis
title_sort reactive molecular dynamics simulations of polystyrene pyrolysis
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10671678/
https://www.ncbi.nlm.nih.gov/pubmed/38003591
http://dx.doi.org/10.3390/ijms242216403
work_keys_str_mv AT lichao reactivemoleculardynamicssimulationsofpolystyrenepyrolysis
AT yangzhaoying reactivemoleculardynamicssimulationsofpolystyrenepyrolysis
AT wuxinge reactivemoleculardynamicssimulationsofpolystyrenepyrolysis
AT shaoshuai reactivemoleculardynamicssimulationsofpolystyrenepyrolysis
AT mengxiangying reactivemoleculardynamicssimulationsofpolystyrenepyrolysis
AT qingaowu reactivemoleculardynamicssimulationsofpolystyrenepyrolysis