TY - GEN
T1 - Reactive Molecular Dynamics Simulations of the Furan Pyrolysis Process for Carbon-Carbon Composite Fabrication
AU - Kemppainen, Josh
AU - Gissinger, Jacob R.
AU - Wise, Kristopher E.
AU - Kowalik, Malgorzata
AU - Gallego, Ivan
AU - Odegard, Gregory M.
N1 - Publisher Copyright:
© 2023 by DEStech Publications, Inc. and American Society for Composites. All rights reserved.
PY - 2023
Y1 - 2023
N2 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:85178562745
T3 - Proceedings of the American Society for Composites - 38th Technical Conference, ASC 2023
SP - 692
EP - 703
BT - Proceedings of the American Society for Composites - 38th Technical Conference, ASC 2023
A2 - Maiaru, Marianna
A2 - Odegard, Gregory
A2 - Bednarcyk, Brett
A2 - Pineda, Evan
T2 - 38th Technical Conference of the American Society for Composites, ASC 2023
Y2 - 18 September 2023 through 20 September 2023
ER -