Version 1
: Received: 30 March 2024 / Approved: 1 April 2024 / Online: 1 April 2024 (15:37:49 CEST)
How to cite:
Zeng, S.; Lu, D.; Yang, R. Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene. Preprints2024, 2024040117. https://doi.org/10.20944/preprints202404.0117.v1
Zeng, S.; Lu, D.; Yang, R. Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene. Preprints 2024, 2024040117. https://doi.org/10.20944/preprints202404.0117.v1
Zeng, S.; Lu, D.; Yang, R. Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene. Preprints2024, 2024040117. https://doi.org/10.20944/preprints202404.0117.v1
APA Style
Zeng, S., Lu, D., & Yang, R. (2024). Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene. Preprints. https://doi.org/10.20944/preprints202404.0117.v1
Chicago/Turabian Style
Zeng, S., Diannan Lu and Rui Yang. 2024 "Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene" Preprints. https://doi.org/10.20944/preprints202404.0117.v1
Abstract
As a widely used plastic, the aging and degradation of polyethylene (PE) are inevitable problems, whether the goal is to prolong the life of PE products or address the issue of white pollution. Molecular simulation is a vital scientific tool in elucidating the mechanisms and processes of chemical reactions. To obtain the distribution and evolution process of PE's thermal oxidation products, this work employs the self-consistent charge density functional tight binding (SCC-DFTB) method to perform molecular simulations of the thermal oxidation of PE with different crystallinity and branched structures. We discovered that crystallinity does not affect the thermal oxidation mechanism of PE, but higher crystallinity makes PE more susceptible to cross-linking and carbon chain growth, reducing the degree of PE carbon chain breakage. The branched structure of PE results in differences in pore size between the carbon chains, with larger pores leading to a concentrated distribution of O2 and free radicals subsequently formed. The breakdown of PE is slowed down when free radicals are localized in low-density regions of the carbon chain. The specifics and mechanism of PE's thermal oxidation are clearly revealed in this paper, which is essential for understanding the process in-depth and for the development of anti-aging PE products.
Keywords
polyethylene thermal degradation; crystallinity; branched chain; molecular dynamics simulations; density functional theory calculation
Subject
Chemistry and Materials Science, Polymers and Plastics
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.
