P1 Atomistic Modelling of Flame Retardant Composites

Molecular Dynamics (MD) simulation is a computational method based on statistical mechanics and thermodynamics theory to simulate the interactions and behaviours of various atoms and molecules. MD simulations coupled with the Reactive Force Field (ReaxFF) allow the consideration of disassociation and formation of chemical bonds, which can be used to study the pyrolysis breakdown of a material. ReaxFF provides a more in-depth understanding of the mechanisms of the pyrolysis process because chemical reactions can be observed at the molecular level. Atomistic-scale computational techniques provide a powerful means for exploring, developing and optimising promising properties of novel materials.