About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Natural Fibers and Biocomposites
|
| Presentation Title |
Molecular Dynamics Study of Silane-Functionalized Cellulose Nanocrystals in Epoxy Biocomposites |
| Author(s) |
Xiawa Wu |
| On-Site Speaker (Planned) |
Xiawa Wu |
| Abstract Scope |
Cellulose nanocrystals (CNCs) are promising bio-based reinforcements for sustainable composites, though their hydrophilic surfaces limit compatibility with hydrophobic resins. In this study, molecular dynamics simulations are used to investigate the interfacial behavior of CNCs functionalized with γ-glycidoxypropyltrimethoxysilane (γ-GPS) in a DGEBA/33DDS epoxy matrix. We compare unmodified and silane-modified CNCs, examining dispersion, interfacial adhesion, hydrogen bonding, and thermal behavior. The effects of CNC number (single vs. dual particle) are also evaluated. Results show that silane grafting enhances covalent and hydrogen bonding, increases interfacial strength, and raises the glass transition temperature (Tg). These findings offer molecular-level insights into tailoring interfacial chemistry to improve the performance of renewable fiber-reinforced epoxy biocomposites. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Polymers, Composites |