Determining Pyrolysis Mechanism Of Polyamide Using Reactive Force Field Simulation

Karthik Krishnamurthy - Department of Fire and Explosion Protection, University of Wuppertal, Germany


One of the primary challenges in understanding the fire spread phenomena is the lack of microscopic information that governs the macroscopic behaviour. The material parameters from bench-scale experiments and empirical models are typically inferred from the observations of macroscopic behaviour. However, reaction mechanisms describing the pyrolysis of materials at molecular levels facilitates predicting the fire spread instead of prescribing it.

In this work, we explore the reactive force field (ReaxFF) molecular dynamics simulation methodology to obtain the reaction kinetic parameters of Polyamide. The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. The simulation generates detailed reaction pathways which includes transient cluster of intermediate species. The reaction steps consisting of dominant species are then isolated from the detailed chemistry. From the established dominant reactions, kinetic parameters are extracted. Furthermore, an FDS simulation of cone calorimeter setup is performed with the obtained material parameters. The simulation is validated against the experimental cone calorimeter and FTIR observations.


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