Microscopic mechanism of thermal amorphization of ZIF-4 and melting of ZIF-zni revealed via molecular dynamics and machine learning techniques

2023/11/27 by Emilio Mendez, Emilio García Méndez, Rocio Semino +3 · 1 voice · 5 citations
Chemistry · Materials Science · #Chemical physics #Chemistry #Computational chemistry #Crystallography and molecular interactions #Machine Learning in Materials Science #Materials science #Mechanism (biology) #Melting point #Molecular dynamics #Nanotechnology #Physics #Thermal #Thermodynamics #X-ray Diffraction in Crystallography

paper · pdf · open access · doi:10.1039/d3ta07361k

published in Journal of Materials Chemistry A 12(8), 4572-4582 (Royal Society of Chemistry)

openalex publication_date 2024/01/01 · openalex created_date 2024/01/25 · openalex updated_date 2026/07/22

Abstract

The microscopic mechanism of ZIF-4 amorphization and ZIF-zni melting are elucidated via a combination of data science and computer simulation approaches. Gradual density changes and the breaking and formation of Zn–N bonds are key to both processes.

Cited by

• Phase diagram of ZIF-4 from computer simulations
• Thermodynamic insights into the self-assembly of zeolitic imidazolate frameworks from computer simulations
• Reactive Coarse Grained Force Field for Metal–Organic Frameworks Applied to Modeling ZIF-8 Self-Assembly
• Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs
• Partially reactive force field for the UiO-66 metal-organic framework

Discussions

• Microscopic Mechanism of the Thermal Amorphization of ZIF-4 and Melting of ZIF-zni Revealed via Molecular Dynamics and Machine Learning Techniques. http://arxiv.org/abs/2311.16351 [bsky, 0 points, 0 comments]

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