Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses

2021 ◽  
Author(s):  
Theany To ◽  
Søren S. Sørensen ◽  
Yuanzheng Yue ◽  
Morten M Smedskjaer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Fracture Mechanism ◽  
Metal Organic Framework ◽  
Zeolitic Imidazolate Framework ◽  
Reactive Molecular Dynamics ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Organic Framework

Understanding of the fracture mechanism of metal-organic framework glasses remains limited. Using reactive molecular dynamics simulations, we here find that three zeolitic imidazolate framework glasses exhibit pronounced nanoductility upon fracture....

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

2017 ◽  
Author(s):  
Katrine Svane ◽  
Jessica Bristow ◽  
Aron Walsh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Organic Framework ◽  
Thermal Displacements ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Organic Framework

Molecular dynamics simulations investigating the torsion of the BPDC linker in UiO-67 and IRMOF-10.

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