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Addressing the lack of high fidelity mechanism-informed models for pivotal electrochemical oxidation modification step of the inert carbonized carbon fiber surface, both the pristine and anodic oxidized PAN-derived industrial high strength carbon fiber modeling frameworks with refined internal structures are constructed for better surface molecular engineering regulations and furnishing the composites interface with more sophisticated building blocks. The internal chemical structure transitions for the carbon fiber surface layer are deduced considering the charge transfer in redox reactions , oxidation pathways driven by nascent deprotonation/oxygen-insertion active groups under the acidic or alkaline medium as well as organic named reactions. The proposed mechanism-integrated anodic oxidized carbon fiber surface model, based on the functionality of the desized T700 carbon fibers, as well as oxidative etching kinetics for the crystalline and the amorphous CF region, successfully reproduces the site-matching reactions and partitioned intercalation etching (SMR-PIE) attributes. The computational results of spontaneous sub-nanometer grooving morphology patterns after functionalization rearrangement, specific surface areas and the polar/non polar surface energy densities from intrinsic thermodynamics definitions are reconciled with reported experimental values. • Pristine and mechanism-informed oxidized CF surface models have been proposed. • Charge transfer, active groups, named reactions and etch kinetics are integrated. • AoCFSM with site-matching reactions and partitioned intercalation etching features. • Physicochemical properties (Ra/SASA/SED) are predicted from intrinsic definitions.
Shi et al. (Mon,) studied this question.