Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics

Abstract We examine the mechanism of pyrolysis and charring large (> 10,000 atom) phenol–formaldehyde resin structures produced using pseudo-reaction curing techniques with formaldehyde/phenol ratios 1.0, 1.5 2.0. utilise Reactive Molecular Dynamics (RMD) a hydrocarbon oxidation parameter set to simulate high-temperature thermal decomposition these resins at 1500, 2500 3500 K. Our results demonstrate that periodic removal volatile gasses from simulation box allows us achieve near complete carbonisation after only 2 ns time. The RMD simulations show ring openings play significantly larger role in than has previously been reported. also identify major phases phenolic elucidate some possible mechanisms fragment formation graphitisation trajectories compute mechanical properties final pyrolysed structures. Graphical abstract