| About this Abstract |
| Meeting |
2024 ASC Technical Conference, US-Japan Joint Symposium, D30 Meeting
|
| Symposium
|
2024 ASC Technical Conference, US-Japan Joint Symposium, D30 Meeting
|
| Presentation Title |
Modeling the Polymerization and Pyrolysis of SMP10 via Reactive Molecular Dynamics |
| Author(s) |
Ivan Gallegos, Josh Kemppainen, Gregory M Odegard |
| On-Site Speaker (Planned) |
Ivan Gallegos |
| Abstract Scope |
Polymer-derived ceramics (PDCs) are attractive materials for high temperature ablative applications due to their high heat resistance, chemical stability, and excellent mechanical properties. Furthermore, there are many precursor routes that can be chosen to produce the ceramic matrix. One common precursor due to its high char yield (>72%) is commercially known as SMP-10 and consists of a Si-C backbone chain with a 1:9 ratio of allyl carbosilane to carbosilane. In this work, we present a viable approach to modeling the polymerization and pyrolysis of the SMP-10 system using reactive molecular dynamics. A virtual cure is first achieved by splitting the SMP-10 chain into smaller units with open valence sites to promote reactivity, and the resulting polymerized structure shows mass density (1.17 g/cm3) and mass yield (92.93%) values in agreement with experimental literature for partially cured SMP-10 (1.05+ g/cm3 and 90%, respectively). After pyrolysis, the model has mass density (2.56 g/cm3) and char yield (80.48%) values which also agree with experimental literature values of the resulting amorphous SiC matrix (2.3 – 3.1 g/cm3 and 72 – 85%). However, Young’s modulus (147 GPa) is underpredicted compared to known experimental values (160 – 410 GPa), indicating further force field development may be required to fine tune parameters and predict mechanical properties accurately. |
| Proceedings Inclusion? |
Definite: Post-meeting proceedings |