TY - GEN
T1 - Simulating the Pyrolysis of Phenolic Resin Using Reactive Molecular Dynamics
AU - Gallegos, Ivan
AU - Kemppainen, Josh
AU - Gissinger, Jacob R.
AU - Wise, Kristopher E.
AU - Kowalik, Margaret
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 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:85178570349
T3 - Proceedings of the American Society for Composites - 38th Technical Conference, ASC 2023
SP - 331
EP - 345
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 -