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Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Modeling Chemical Reactions in Stabilization Process of Polyacrylonitrile-based Carbon Fiber Based on Molecular Dynamics
Author(s) Shukai Yao, Chunyu Li, Matthew Jackson, Alejandro Strachan
On-Site Speaker (Planned) Shukai Yao
Abstract Scope Stabilization is an important step in the manufacture of polyacrylonitrile (PAN) based carbon fibers. It transforms the polymer precursor into a thermally stable ladder-like compound through chemical reactions. The molecular structure of the stabilized PAN is strongly related to the microstructure and properties of the carbon fiber produced. However, a simulation model at the molecular level to describe the PAN stabilization process is lacking. We developed an algorithm that integrates the stochastic chemical reactions with molecular dynamics to simulate the PAN stabilization that captures chemical reactions of dehydrogenation, activation and cyclization during the stabilization. Reaction rates are adjustable parameters and depend on the local environment of the reactive sites. To parametrize the local geometry that triggers the chemical bonding, we consider not only the capture radius but also angles and dihedrals. The workflow with tunable input parameters successfully models the stabilization reaching a conversion of 70%, in agreement with experiments.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Polymers,

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