Mechanistic Modeling of Polymer Degradation: A Comprehensive Study of Polystyrene
| Autor: | Linda J. Broadbelt, Oh Sang Woo, Todd M. Kruse, Shumaila S. Khan, Hsi-Wu Wong |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
chemistry.chemical_classification
Reaction mechanism Polymers and Plastics Chemistry Organic Chemistry Free-radical reaction Disproportionation Polymer Hydrogen atom abstraction Inorganic Chemistry chemistry.chemical_compound Polymer degradation Chemical physics Polymer chemistry Materials Chemistry Degradation (geology) Polystyrene |
| Zdroj: | Macromolecules. 35:7830-7844 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/ma020490a |
| Popis: | The degradation of polystyrene was modeled at the mechanistic level by developing differential equations describing the evolution of the moments of structurally distinct polymer species. This work extends our previous modeling work1 by incorporating chain-length-dependent rate parameters, tracking branched species more explicitly, using rate parameters primarily from the literature, and comparing the model results to extensive experimental data on the degradation of polymers of different molecular weights and at different temperatures. Unique polymer groups were devised that allowed the necessary polymeric features for capturing the degradation chemistry to be tracked, while maintaining a manageable model size. The conversion among the species was described using typical free radical reaction types, including hydrogen abstraction, midchain β-scission, end-chain β-scission, 1,5-hydrogen transfer, 1,3-hydrogen transfer, radical addition, bond fission, radical recombination, and disproportionation. The model... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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