| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Biological Materials Science
|
| Presentation Title |
Accelerating Bioinspired Cellulose Nanocomposite Design Through the Development of a Coarse-Grained Molecular Dynamics Approach |
| Author(s) |
Sharmi Mazumder, Ning Zhang |
| On-Site Speaker (Planned) |
Ning Zhang |
| Abstract Scope |
A coarse-grained molecular dynamics (CGMD) bead-spring model was developed to accelerate the design of cellulose-hemicellulose-based biocomposite with improved strength and ductility. All-atom molecular dynamics (AAMD) method was used to fit the parameters of CGMD and validate its results. Inspired by the brick-and-mortar structure observed in Nacre, we designed staggered cellulose-hemicellulose models, which exhibit significant improvement in strength and fracture toughness compared to the randomly distributed and evenly distributed models. The tensile strength was enhanced by 25% through increasing the cellulose bundle length from 20 nm to 60 nm. Theoretical analysis was also conducted to quantify the role of interface interactions in enhancing Young’s modulus and strength. This work’s main contribution is that the CGMD method provides a unique option to bridge the relationship between hierarchical structure and micro/macro properties of the material. The effects of moisture and metallic ions on the mechanical properties of the cellulose-hemicellulose composite were also explored. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Composites, Mechanical Properties |