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Molecular modeling of the microstructure evolution during carbon fiber processing.

Saaketh Desai1, Chunyu Li1, Tongtong Shen1

  • 1School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47906, USA.

The Journal of Chemical Physics
|December 17, 2017
PubMed
Summary

A new molecular model accurately predicts carbon fiber microstructure evolution during carbonization and graphitization. This computational approach links processing conditions to final fiber properties, aiding in rational material design.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Rational design of carbon fibers necessitates understanding the link between processing, microstructure, and properties.
  • Polyacrylonitrile (PAN)-based carbon fibers are crucial materials with diverse applications.
  • Predictive models are needed to optimize fiber characteristics.

Purpose of the Study:

  • To develop a molecular model for predicting microstructure evolution in PAN-based carbon fibers.
  • To establish quantitative relationships between processing, microstructure, and mechanical properties.
  • To gain insights into the influence of chemical kinetics on fiber characteristics.

Main Methods:

  • Combined kinetic Monte Carlo and molecular dynamics techniques.
  • Utilized molecular structure of stabilized PAN fibers and physics-based reaction rates as inputs.
  • Simulated carbonization and graphitization processes.

Main Results:

  • Accurate prediction of fiber cross-sectional microstructure, including graphitic sheet curvature and hairpin structures.
  • Computed X-ray diffraction patterns show good agreement with experimental data.
  • Predicted transverse moduli range from 1 GPa to 5 GPa, consistent with experimental findings.

Conclusions:

  • The developed molecular model successfully predicts carbon fiber microstructure and properties.
  • Transverse modulus is influenced by inter-sheet sliding, affected by longitudinal texture.
  • Higher reaction rates during processing lead to more porous structures and reduced moduli.