About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Biological Materials Science
|
| Presentation Title |
Metal Ion and Moisture Effects on the Mechanical Behavior of Cellulose–Hemicellulose Composites |
| Author(s) |
Ning Zhang, Sharmi Mazumder |
| On-Site Speaker (Planned) |
Sharmi Mazumder |
| Abstract Scope |
Cellulose–hemicellulose composites exhibit excellent potential as sustainable structural materials, yet their mechanical performance is strongly influenced by environmental conditions and interfacial chemistry. In this work, molecular dynamics simulations were performed to investigate the effects of metallic ions (Cu²⁺, Li⁺, Na⁺, and Al³⁺) and moisture on the deformation behavior of cellulose–hemicellulose composites. The results demonstrate that metal ions promote ionic cross-linking and strengthen interfacial interactions, thereby reducing polymer chain mobility, enhancing load transfer, and increasing stiffness and strength. Among the ions examined, multivalent ions produce the greatest reinforcement owing to stronger coordination with hydroxyl groups. In contrast, water molecules disrupt the hydrogen-bonding network, increase matrix swelling and chain mobility, and significantly reduce tensile and compressive properties. The competing effects of ionic cross-linking and moisture-induced degradation reveal critical molecular mechanisms governing composite performance and provide design guidelines for developing mechanically robust and environmentally durable bioinspired cellulose-based materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Biomaterials, Computational Materials Science & Engineering, Mechanical Properties |