An Investigation towards Coupling Molecular Dynamics with Computational Fluid Dynamics for Modelling Polymer Pyrolysis

TBY Chen and IMD Cordeiro and ACY Yuen and W Yang and QN Chan and J Zhang and SCP Cheung and GH Yeoh, MOLECULES, 27, 292 (2022).

DOI: 10.3390/molecules27010292

Building polymers implemented into building panels and exterior facades have been determined as the major contributor to severe fire incidents, including the 2017 Grenfell Tower fire incident. To gain a deeper understanding of the pyrolysis process of these polymer composites, this work proposes a multi-scale modelling framework comprising of applying the kinetics parameters and detailed pyrolysis gas volatiles (parent combustion fuel and key precursor species) extracted from Molecular Dynamics models to a macro-scale Computational Fluid Dynamics fire model. The modelling framework was tested for pure and flame-retardant polyethylene systems. Based on the modelling results, the chemical distribution of the fully decomposed chemical compounds was realised for the selected polymers. Subsequently, the identified gas volatiles from solid to gas phases were applied as the parent fuel in the detailed chemical kinetics combustion model for enhanced predictions of toxic gas, charring, and smoke particulate predictions. The results demonstrate the potential application of the developed model in the simulation of different polymer materials without substantial prior knowledge of the thermal degradation properties from costly experiments.

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