| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Advances in Multiphysics Modeling and Multi-modal Imaging of Functional Materials
|
| Presentation Title |
Molecular Dynamic Simulation of Pectin and Cellulose Nanocrystals Composites |
| Author(s) |
Xiawa Wu |
| On-Site Speaker (Planned) |
Xiawa Wu |
| Abstract Scope |
Pectin and cellulose nanocrystals are two of the main biopolymers in prime cell walls of plants. The current understanding of the structure of plant cell walls places the pectin as a matrix and the cellulose nanocrystals as reinforcement particles that provide strength for plant cell walls. This work aims to understand the nanoscale binding between pectin and cellulose nanocrystals using molecular dynamic simulations. A composite model that consists of one cellulose nanocrystal surrounded by a matrix of homogalacturonan pectin is created. The model predicted composite density, thermal expansion coefficient, and elasticity are analyzed and compared with experiments. The developed model reveals the atomistic level interaction between pectin and cellulose nanocrystals, which is essential for designing nanocomposites that mimic the natural biocomposites of the plant cell walls. |