| 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 |
Simulating the Crystal Growth of PPS Using Molecular Dynamic Methods |
| Author(s) |
Hironobu Omichi, Ryo Higuchi, Yutaka Oya, Jun Koyanagi, Tomohiro Yokozeki, Takahira Aoki |
| On-Site Speaker (Planned) |
Hironobu Omichi |
| Abstract Scope |
Carbon fiber-reinforced thermoplastics (CFRTP) have garnered global interest, notably in the aerospace and automotive industries. The crystallinity of thermoplastic resin, influenced by molding conditions such as pressure and cooling rate, impacts material properties by forming chain-folded polymer lamellae. Understanding crystal structures and crystallization mechanisms is pivotal in polymer science and technology.
While experimental methods such as TEM and AFM have elucidated polymer crystallization at the nanoscale, atomic-scale insights remain elusive. Computational simulations, particularly Molecular Dynamics (MD) and Monte Carlo methods, offer a powerful approach to delve into molecular-level details. Most of these simulation models used united-atom models or coarse-grained models to reduce the number of atoms and the computing costs by simplifying the chemical details of a repeated unit. In comparison, the all-atom models require more computing resources but are more suitable for studying crystalline structures and mechanical responses.
Traditionally focused on commodity plastics such as polyethylene, MD simulations are now turning their attention to super engineering plastics such as PPS (polyphenylene sulfide) and PEEK (polyether ether ketone), previously unexplored polymers. Our study focuses on a single PPS chain, employing all-atom MD simulations to track chain-folding dynamics to understand when the chain-folding process begins and how the cooling rate and degree of polymerization affect the chain-folding process. We will also investigate the interplay of multiple PPS chains and the impact of carbon fiber and surface treatments on chain folding to deepen our understanding of identifying optimal conditions for crystallization. |
| Proceedings Inclusion? |
Definite: Post-meeting proceedings |