Molecular Dynamics\nSimulation of Zeolite-Assisted\nPyrolysis of Polystyrene: Material Selection and Mechanistic Insights

Polystyrene (PS) presents a significant environmental\nchallenge\ndue to its durability and resistance to degradation. A major issue\nin addressing this challenge is optimizing the pyrolysis process to\nselectively convert PS into valuable products, such as styrene, while\nminimizing unwanted byproducts. Existing studies on PS pyrolysis have\nprimarily focused on general reaction yields and kinetics, with limited\nmolecular-level insight into how zeolites can enhance product selectivity.\nThis study addresses these gaps by investigating zeolite-assisted\nPS pyrolysis using a combination of reactive molecular dynamics (MD)\nsimulations and Monte Carlo (MC) simulations. We specifically assess\nhow zeolite structure and adsorption properties influence the pyrolysis\nproduct distribution, identifying optimal zeolites that enhance styrene\nyield. Our findings reveal that PS degradation occurs primarily through\na chain-breaking mechanism without long-chain re-formation and that\nzeolites can significantly improve the selectivity and efficiency\nof the pyrolysis process by selectively adsorbing styrene. This work\nhighlights the potential of zeolite-enhanced pyrolysis as a pathway\nfor sustainable plastic recycling, advancing chemical recycling technologies\nto tackle plastic waste.