| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
D-10: Unraveling the structure and mechanical properties ZIFs and its topological equivalents: Large scale simulations |
| Author(s) |
Jiayu Yue, Zuhao Shi, Neng Li |
| On-Site Speaker (Planned) |
Jiayu Yue |
| Abstract Scope |
Six large-scale amorphous zeolite imidazolate frameworks and their topological equivalents have been constructed. Structural properties correlation (SPC) between the mechanical properties and structural order of a-ZIFs samples have been investigated by density functional theory and molecular dynamic (MD) simulations. The results demonstrated that the effect of short- and mid-range local order on the mechanical properties of the a-ZIFs, respectively. By combing different metal nodes and organic ligands, their strain behavior can be changed, leading to changes in Young’s modulus and shear modulus. The most important, SPC between structural order and mechanical properties of a-ZIFs is established, which will pave the way to designing high-strength and toughness ZIF-based glass. |