@article{b0387da8a73c4ddaa6cfdca3b0dca790,
title = "Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites",
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 {\AA} and crystallite heights of 10.94 ± 0.37 {\AA}. 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.",
author = "Ivan Gallegos and Josh Kemppainen and Gissinger, {Jacob R.} and Malgorzata Kowalik and {van Duin}, Adri and Wise, {Kristopher E.} and S. Gowtham and Odegard, {Gregory M.}",
note = "Funding Information: This research was partially supported by the NASA Space Technology Research Institute (STRI) for Ultra-Strong Composites by Computational Designs (US-COMP), grant NNX17AJ32G, as well as by the Sam M. Cohodas scholarship. SUPERIOR, a high-performance computing cluster at Michigan Technological University, was used in obtaining the MD simulation results presented in this publication. Funding Information: The raw data, codes used to process the raw data, and the processed data required to reproduce these findings cannot be shared at this time as they also form part of an on-going study. This research was partially supported by the NASA Space Technology Research Institute (STRI) for Ultra-Strong Composites by Computational Designs (US-COMP), grant NNX17AJ32G, as well as by the Sam M. Cohodas scholarship. SUPERIOR, a high-performance computing cluster at Michigan Technological University, was used in obtaining the MD simulation results presented in this publication. The use of trademarks or names of manufacturers in this report is for accurate reporting and does not constitute an official endorsement, either expressed or implied, of such products or manufacturers by the National Aeronautics and Space Administration. Publisher Copyright: {\textcopyright} 2023 The Author(s)",
year = "2023",
month = sep,
doi = "10.1016/j.cartre.2023.100290",
language = "English (US)",
volume = "12",
journal = "Carbon Trends",
issn = "2667-0569",
publisher = "Elsevier BV",
}