| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Biological Materials Science
|
| Presentation Title |
Cellulose-hemicellulose-lignin Interaction in Coconut Endocarp |
| Author(s) |
Sharmi -. Mazumder, Ning Zhang |
| On-Site Speaker (Planned) |
Sharmi -. Mazumder |
| Abstract Scope |
Coconut endocarp is a lightweight biomaterial, simultaneously strong, tough, stiff and hard. A quantitative understanding of the mechanisms enabling the coconut endocarp’s extraordinary mechanical function remains lacking. By means of molecular dynamics and density functional theory (DFT) techniques, this work aims at revealing the nanoscale cellulose-hemicellulose-lignin interaction, which may significantly influence the mechanical properties of coconut endocarp. Uniaxial tension and shear simulations are carried out. Simulation results show that the maximum tensile and shear strengths are obtained in the sandwiched model of cellulose-hemicellulose-lignin-cellulose. Breaking and re-formation of hydrogen bonds on the interfaces between polymer chains play a crucial role in resisting the deformation of materials, which consequently are responsible for the observed high shear and tensile strengths. Atomic configurations reveal that fracture prefers to occur at the interface of hemicellulose-lignin. DFT calculations of adsorption energy and electron density distribution further demonstrate the strong interaction between cellulose-hemicellulose. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Biomaterials, Other, Other |