Microscopic mechanism of thermal amorphization of ZIF-4 and melting of ZIF-zni revealed via molecular dynamics and machine learning techniques
Emilio Méndez,
Rocio Semino
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.
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal–organic framework of industrial relevance.
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal–organic framework of industrial relevance.
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