Molecular Modeling of Stabilization during Processing of Polyacrylonitrile-Based Carbon Fibers

• DOI: 10.1021/acs.macromol.3c02487
• Publication Date: 2024-06-04T21:55:16Z
• Authors: Shukai Yao; Chunyu Li; Matthew Jackson; Alejandro Strachan
• Keywords: Polyacrylonitrile; Carbon fibers; Synthetic fiber

The chemical process of stabilization is a critical step in the fabrication polyacrylonitrile (PAN)-based carbon fibers; it transforms spun polymer precursor into thermally stable ladder compound capable undergoing processes carbonization and graphitization. molecular structure stabilized strongly influences microstructure and, consequently, properties resulting fiber. However, models are lacking, so an understanding role We developed model that combines stochastic reactions with dynamics (MD) to simulate PAN atomic detail; we describe dehydrogenation, activation, cyclization. rates various adjustable parameters depend on local environment active sites. compared unstretched amorphous sample had undergone stretching thus, includes molecularly ordered disordered regions. find alignment accomplished via spinning does not increase amount cyclization but favors intramolecular over intermolecular number contiguous rings.