Distribution Changes during Thermal Degradation of Poly(styrene peroxide) by Pairing Tree-Based Kinetic Monte Carlo and Artificial Intelligence Tools
| Autor: | Kevin Van Geem, Pieter Plehiers, Dagmar R. D'hooge, Ruben Van de Vijver, Onur Dogu, Paul Van Steenberge |
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| Jazyk: | angličtina |
| Předmět: |
Binary tree
Materials science Hydrogen General Chemical Engineering chemistry.chemical_element 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Kinetic energy Peroxide Industrial and Manufacturing Engineering Isothermal process chemistry.chemical_compound 020401 chemical engineering chemistry Degradation (geology) Sensitivity (control systems) Kinetic Monte Carlo 0204 chemical engineering 0210 nano-technology Biological system |
| Zdroj: | Industrial & Engineering Chemistry Research |
| ISSN: | 1520-5045 0888-5885 |
| DOI: | 10.1021/acs.iecr.0c05414 |
| Popis: | A tree-based kinetic Monte Carlo (kMC) model is presented that differentiates between 38 end-group pairs for isothermal degradation of poly(styrene peroxide) (PSP). The binary trees allow for fast and accurate calculation of reaction probabilities, with mass-weighted binary trees for the accurate sampling of peroxide bond fissions and hydrogen abstractions along chains. The kinetic parameters are tuned via artificial neural networks (ANNs) to successfully predict literature experimental data, among other lumped product yields. ANNs are also utilized for sensitivity analysis to unravel the effects of individual reactions on the time evolution of experimental responses and other simulation outputs, including the variations of the chain length distributions of the macrospecies. PSP degradation is characterized by three stages of degradation considering both instantaneous and time-averaged concentrations. The first stage features rapid unzipping and results in the fast production of major products benzaldehyde and formaldehyde, the second stage features the most significant level of hydrogen abstractions involving PSP and other macrospecies types, and the third stage exhibits the consumption of the remaining peroxide bonds toward oligomeric species in a wide time frame until the degradation process is finalized by the depletion of peroxide bonds. This proof-of-concept study based on unprecedentedly detailed analyses of the chemistry via kinetic Monte Carlo paves the way to further improve our understanding of chemical recycling of solid plastic waste. |
| Databáze: | OpenAIRE |
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