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.
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.
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.
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.