Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis: Unraveling the pathways to its monomer, dimers, and trimers formation

Onur Dogu,Andreas Eschenbacher,Robin John Varghese,Maarten Dobbelaere,Dagmar R. D'hooge,Paul H.M. Van Steenberge,Kevin M. Van Geem

Chemical Engineering Journal（2023）

引用 7|浏览35

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摘要

•A kMC model is presented for the pyrolysis of polydisperse low-molar mass PS.•In-house Bayesian optimization tool allowed to fine-tune the rate coefficients.•Sensitivity analysis and a correlation matrix help to guide Bayesian optimization.•Kinetic insights are obtained by providing the correct end-groups and initial CLD.

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关键词

Kinetic modeling,Polystyrene,Chemical recycling,Bayesian optimization,Thermal degradation,Diels-Alder dimerization

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