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Computational Material Synthesis

Linking material data via experiments to computational models for integrated studies of complex building polymer and composite structures. Our series of work improves the state-of-art pyrolysis model by including description of the pyrolysis kinetics and fuel gas volatile generation process.

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01

Molecular Dynamics (MD)

Molecular Dynamics (MD) simulations coupled with the Reactive Force Field (ReaxFF) can be used to gain a more in-depth knowledge of the pyrolysis breakdown of a material.

IMDC Cordeiro, TBY Chen, ACY Yuen, C Wang, QN Chan, J Zhang, ...
Journal of Analytical and Applied Pyrolysis 163, 105499, 2022

02

Pyrolysis Kinetics Extraction

Establishing a robust framework to acquire effective simulation inputs to describe the pyrolysis behaviour of polymer composites from solid- to gas-phase.

DTG_furnitureframe_components.tiff

ACY Yuen, TBY Chen, IMDC Cordero, H Liu, A Li, W Yang, SCP Cheung, ...
Journal of Analytical and Applied Pyrolysis 163, 105500, 2022

1-s2.0-S0165237022000705-gr13_lrg.jpg

03

Char Formation Modelling

Characterisation of char formation and surface tracking of char layer. Studying the influence of the char layer twoards the reduction of flame and gas volatile migration.

ACY Yuen, TBY Chen, IMDC Cordero, H Liu, A Li, W Yang, SCP Cheung, ...
Journal of Analytical and Applied Pyrolysis 163, 105500, 2022

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