Molecular Dynamics Simulation of Zeolite-Assisted Pyrolysis of Polystyrene: Material Selection and Mechanistic Insights
Journal
Industrial and Engineering Chemistry Research
Journal Volume
63
Journal Issue
50
Start Page
21907
End Page
21917
ISSN
0888-5885
1520-5045
Date Issued
2024-12-04
Author(s)
DOI
10.1021/acs.iecr.4c03488
Abstract
Polystyrene (PS) presents a significant environmental challenge due to its durability and resistance to degradation. A major issue in addressing this challenge is optimizing the pyrolysis process to selectively convert PS into valuable products, such as styrene, while minimizing unwanted byproducts. Existing studies on PS pyrolysis have primarily focused on general reaction yields and kinetics, with limited molecular-level insight into how zeolites can enhance product selectivity. This study addresses these gaps by investigating zeolite-assisted PS pyrolysis using a combination of reactive molecular dynamics (MD) simulations and Monte Carlo (MC) simulations. We specifically assess how zeolite structure and adsorption properties influence the pyrolysis product distribution, identifying optimal zeolites that enhance styrene yield. Our findings reveal that PS degradation occurs primarily through a chain-breaking mechanism without long-chain re-formation and that zeolites can significantly improve the selectivity and efficiency of the pyrolysis process by selectively adsorbing styrene. This work highlights the potential of zeolite-enhanced pyrolysis as a pathway for sustainable plastic recycling, advancing chemical recycling technologies to tackle plastic waste.
Publisher
American Chemical Society (ACS)
Type
journal article