Insights into the evolution mechanism of polyethylene pyrolysis: a combined experimental ReaxFF-MD and DFT study

Fuel 2026 Open access

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Authors: Chuanqun Liu, Guanqi Wang, Ang Li
DOI: 10.1016/j.fuel.2026.138333
Cited by: 3
References: 30

Abstract

Plastic pyrolysis is a promising technology for converting plastic waste into valuable fuels and chemicals; however, insufficient understanding of reaction mechanisms and kinetics limits reactor design and industrial application. In this study, the pyrolysis of polyethylene (PE) was systematically investigated through a combination of experiments with ReaxFF molecular dynamics (ReaxFF-MD) simulations and density functional theory (DFT) calculations. Experimental results for C 6 -C 29 products show that PE pyrolysis at 500 °C mainly yields wax (79.76 %) and oil (

Fields of Study & Subjects

Thermochemical Biomass Conversion Processes Recycling and Waste Management Techniques Microplastics and Plastic Pollution

Publication details

Journal / source
Fuel
Publisher
Elsevier BV
Volume
414
Pages
138333–138333
Publication date
14 January 2026
Language
EN