Reactive Molecular Dynamics Simulations of the Furan Pyrolysis Process for Carbon-Carbon Composite Fabrication

Josh Kemppainen, Jacob R. Gissinger, Kristopher E. Wise, Malgorzata Kowalik, Ivan Gallego, Gregory M. Odegard

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

Abstract

Carbon-Carbon composites (C/C composites) are an excellent thermal protection system for aerospace vehicles. The matrix material of most C/C composites, glassy carbon (GC), demonstrates excellent thermal stability and mechanical response with low mass densities. Although GC materials have been in development and use for decades, molecular simulation protocols need to be developed to accelerate the optimization of processing cycles and to drive the development of the next generation of C/C composites. This research aims to establish molecular dynamics (MD) simulation protocols to accurately predict the evolution of the molecular structure and properties of furan resin during the pyrolysis processes that convert the polymer into a GC material. MD workflows are developed using a reactive force field to simulate the evolution of the molecular structure, mass density, and elastic properties of furan resin-derived GC. MD simulation parameters are optimized, and the predicted structures and properties are shown to agree with experimental measurements from the literature. The modeling methodology established in this work can provide guidance in driving the development of the next-generation C/C composite precursor chemistries.

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
Pages692-703
Number of pages12
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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