Atomistic Modelling Approach for Fire Retardant Materials and Coupling with CFD

Assets, buildings and infrastructures in cosmopolitan cities continue to be vulnerable to fire as they are packed with soft furnishing and insulation materials comprised of combustible lightweight polymers. When ignited, these polymers produce immense heat, dense smoke asphyxiant gases such as carbon monoxide and hydrogen cyanide. Whilst phosphorous-based flame retardant compounds can be added to the polymer matrix to offer outstanding fire performances, the flame retardant mechanisms are yet to be fully understood. Despite standardised fire tests can be carried out to examine the flammability limits of polymers, they cannot evaluate chemical gas species and smoke production. With recent advancements in computational approaches and synergistic experimental characterisation techniques, a systematic framework is proposed to robustly realise the effect of flame retardants from a molecular standpoint. To investigate the cross-linkage and charring capability of recently developed flame retardant coating, atomistic understanding will be established in the proposed fire model to deliver fundamental insights into key phenomena (i.e. charring, dehydration, radical scavenging, etc).