DOAJ Open Access 2023

Unraveling the bond structure, porosity, and mechanical properties amorphous ZIF-4 and its topological equivalents: Large scale ab initio calculations

Zuhao Shi Sri Hartati Arramel Arramel Neng Li

Abstrak

Four large-scale amorphous zeolite imidazolate frameworks (a-ZIFs) have been constructed based on the continuous random network model. Structural properties correlation (SPC) between the mechanical properties and structural order (short-range, mid-range, or long-range orders) of ZIFs samples have been investigated by well-defined density functional theory calculations. The results demonstrated the effect of short-range and mid-range local order on the mechanical properties of the a-ZIFs, respectively. By combining different metal nodes and organic ligands, the porosity of a-ZIFs can be dramatically 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.

Topik & Kata Kunci

Biotechnology Physics

Penulis (4)

Zuhao Shi

Sri Hartati

Arramel Arramel

Neng Li

Format Sitasi

APA MLA BibTeX

Shi, Z., Hartati, S., Arramel, A., Li, N. (2023). Unraveling the bond structure, porosity, and mechanical properties amorphous ZIF-4 and its topological equivalents: Large scale ab initio calculations. https://doi.org/10.1063/5.0139208

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Informasi Jurnal

Tahun Terbit: 2023
Sumber Database: DOAJ
DOI: 10.1063/5.0139208
Akses: Open Access ✓