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Reliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modelling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modelling is studied for three different mixing ratios with respect to the curing evolution of reactive Groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modelling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular Dynamics simulations of material properties.
Summary: The decomposition of novel phosphorus-containing poly(oxyphenylene-sulfonyl-phenylene-oxy-diphenyl phenylene phosphine oxide) (PSU_I), 2,5-dihydroxy-1-biphenylene-phosphine oxide based polysulfone (PSU_II), poly(sulfonyl-diphenylphenylene phosphonate) (PSU_P) and bisphenol A-based polysulfone (PSU) is studied. The influence of the chemical structure, charring and phosphorus release is discussed based on the mass loss, kinetics and products. The pyrolysis and fire behaviour of blends with epoxy resin (EP) are studied. For EP-PSU_II, phosphorus initiates water elimination and changes the decomposition pathway of EP. The fire behaviour of EP-PSU shows some improvements, whereas the heat release rate is crucially reduced for EP-PSU_II due to simultaneous char formation and flame inhibition.