Effects of Crystallinity and Branched Chain on Thermal Degradation of Polyethylene: A SCC-DFTB Molecular Dynamics Study.

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 th

SUBMITTER: Zeng S 

PROVIDER: S-EPMC11548203 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature