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Development of high strength carbon fibers (CFs) requires an understanding ofthe relationship between the processing conditions, microstructure andresulting properties. We developed a molecular model that combines kineticMonte Carlo (KMC) and molecular dynamics (MD) techniques to predict themicrostructure evolution during the carbonization process of carbon fibermanufacturing. The model accurately predicts the cross-sectional microstructureof carbon fibers, predicting features such as graphitic sheets and hairpinstructures that have been observed experimentally. We predict the transversemodulus of the resulting fibers and find that the modulus is slightly lowerthan experimental values, but is up to an order of magnitude lower than idealgraphite. We attribute this to the perfect longitudinal texture of oursimulated structures, as well as the chain sliding mechanism that governs thedeformation of the fibers, rather than the van der Waals interaction thatgoverns the modulus for graphite. We also observe that high reaction ratesresult in porous structures that have lower moduli.

Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers