Identifying novel chemical and processing methods for the synthesis of high performance carbon black

Here we present a novel, comprehensive methodology for simulating pyrolysis of an ensemble of aromatic molecules (such as pyrene and coronene) into primary carbon black (CB) using molecular dynamics. This novel approach incorporates relevant and explicit chemical reactions expected during pyrolysis, rather than using force fields to stochastically instantiate such reactions. This allows for detailed investigation of the effects of temperature, pressure, and composition on CB formation and growth under realistic manufacturing conditions. The framework of simulated CB models successfully replicated experimentally derived CB primary structures, which were validated through X-ray diffraction (XRD), density measurements, and transmission electron microscopy (TEM). The study revealed key factors contributing to enhanced crystallinity: the effects of differential phase changes from gas to supercritical regimes and the effects of sequential, stepwise injection of feedstock during growth to the overall system crystallinity. The experimentally validated findings provide valuable insights into the complex relationships between realistic experimental process conditions, feedstock composition, and the resulting carbon black structure, offering a powerful tool for optimizing carbon black synthesis and tailoring its properties for specific applications.