Simulating the Pyrolysis of Phenolic Resin Using Reactive Molecular Dynamics

Ivan Gallegos, Josh Kemppainen, Jacob R. Gissinger, Kristopher E. Wise, Margaret Kowalik, Gregory M. Odegard

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Phenolic resin is a thermosetting polymer that has historically been used as a carbon matrix precursor for carbon-carbon composite manufacturing due to its relatively high char yield. However, the complex structural and chemical changes occurring during pyrolysis are difficult to characterize in situ. This work presents a novel method for modeling the pyrolysis processes for a polymerized phenolic resin using reactive molecular dynamics. The characteristics of the pyrolyzed model structures agree with experimental X-ray diffraction studies on glassy carbon matrices, with interplanar spacings of 3.80 ± 0.06 Å and crystallite heights of 10.98 ± 0.35 Å. The resulting structures are free of defects, and the mass densities of 2.01 ± 0.03 g/cm3 and Young's moduli of 123.29 ± 22 GPa are found to be in reasonable agreement when compared to skeletal mass densities of glassy carbon and Young's moduli of nanoscale glassy carbon thin films, respectively.

Original languageEnglish
Title of host publicationProceedings of the American Society for Composites - 38th Technical Conference, ASC 2023
EditorsMarianna Maiaru, Gregory Odegard, Brett Bednarcyk, Evan Pineda
Pages331-345
Number of pages15
ISBN (Electronic)9781605956916
StatePublished - 2023
Event38th Technical Conference of the American Society for Composites, ASC 2023 - Boston, United States
Duration: 18 Sep 202320 Sep 2023

Publication series

NameProceedings of the American Society for Composites - 38th Technical Conference, ASC 2023

Conference

Conference38th Technical Conference of the American Society for Composites, ASC 2023
Country/TerritoryUnited States
CityBoston
Period18/09/2320/09/23

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