Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

Ivan Gallegos, Josh Kemppainen, Jacob R. Gissinger, Malgorzata Kowalik, Adri van Duin, Kristopher E. Wise, S. Gowtham, Gregory M. Odegard

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

The complex structural and chemical changes that occur during polymerization and pyrolysis critically affect material properties but are difficult to characterize in situ. This work presents a novel, experimentally validated methodology for modeling the complete polymerization and pyrolysis processes for phenolic resin using reactive molecular dynamics. The polymerization simulations produced polymerized structures with mass densities of 1.24 ± 0.01 g/cm3 and Young's moduli of 3.50 ± 0.64 GPa, which are in good agreement with experimental values. The structural properties of the subsequently pyrolyzed structures were also found to be in good agreement with experimental X-ray data for the phenolic-derived carbon matrices, with interplanar spacings of 3.81 ± 0.06 Å and crystallite heights of 10.94 ± 0.37 Å. The mass densities of the pyrolyzed models, 2.01 ± 0.03 g/cm3, correspond to skeletal density values, where the volume of pores is excluded in density calculations for the phenolic resin-based pyrolyzed samples. Young's moduli are underpredicted at 122.36 ± 16.48 GPa relative to experimental values of 146 – 256 GPa for nanoscale amorphous carbon samples.

Original languageEnglish (US)
Article number100290
JournalCarbon Trends
Volume12
DOIs
StatePublished - Sep 2023

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Materials Science (miscellaneous)
  • Materials Chemistry

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