Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites
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 processe...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-09-01
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| Series: | Carbon Trends |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667056923000457 |
| _version_ | 1797689184679362560 |
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| author | Ivan Gallegos Josh Kemppainen Jacob R. Gissinger Malgorzata Kowalik Adri van Duin Kristopher E. Wise S. Gowtham Gregory M. Odegard |
| author_facet | Ivan Gallegos Josh Kemppainen Jacob R. Gissinger Malgorzata Kowalik Adri van Duin Kristopher E. Wise S. Gowtham Gregory M. Odegard |
| author_sort | Ivan Gallegos |
| collection | DOAJ |
| description | 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 Å and crystallite heights of 10.94 ± 0.37 Å. 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. |
| first_indexed | 2024-03-12T01:42:15Z |
| format | Article |
| id | doaj.art-461c67bb6f5649e287555ff107b60cdb |
| institution | Directory Open Access Journal |
| issn | 2667-0569 |
| language | English |
| last_indexed | 2024-03-12T01:42:15Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Carbon Trends |
| spelling | doaj.art-461c67bb6f5649e287555ff107b60cdb2023-09-10T04:24:59ZengElsevierCarbon Trends2667-05692023-09-0112100290Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon CompositesIvan Gallegos0Josh Kemppainen1Jacob R. Gissinger2Malgorzata Kowalik3Adri van Duin4Kristopher E. Wise5S. Gowtham6Gregory M. Odegard7Michigan Technological University, 1400 Townsend Dr, Houghton, MI, USAMichigan Technological University, 1400 Townsend Dr, Houghton, MI, USANASA Langley Research Center, 1 Nasa Dr, Hampton, VA, USAPennsylvania State University, State College, PA, USAPennsylvania State University, State College, PA, USANASA Langley Research Center, 1 Nasa Dr, Hampton, VA, USAMichigan Technological University, 1400 Townsend Dr, Houghton, MI, USAMichigan Technological University, 1400 Townsend Dr, Houghton, MI, USA; Corresponding author: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 Å and crystallite heights of 10.94 ± 0.37 Å. 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.http://www.sciencedirect.com/science/article/pii/S2667056923000457Molecular dynamicsPyrolysisPhenolicReactiveComposites |
| spellingShingle | Ivan Gallegos Josh Kemppainen Jacob R. Gissinger Malgorzata Kowalik Adri van Duin Kristopher E. Wise S. Gowtham Gregory M. Odegard Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites Carbon Trends Molecular dynamics Pyrolysis Phenolic Reactive Composites |
| title | Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites |
| title_full | Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites |
| title_fullStr | Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites |
| title_full_unstemmed | Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites |
| title_short | Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites |
| title_sort | establishing physical and chemical mechanisms of polymerization and pyrolysis of phenolic resins for carbon carbon composites |
| topic | Molecular dynamics Pyrolysis Phenolic Reactive Composites |
| url | http://www.sciencedirect.com/science/article/pii/S2667056923000457 |
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