Phase diagram of ZIF-4 from computer simulations

2024/01/01 by Emilio Mendez, Emilio García Méndez, Rocio Semino +3 · 1 voice · 6 citations
Chemistry · Materials Science · #Chemistry #Computer science #Database #Diagram #Magnetism in coordination complexes #Materials science #Metal-Organic Frameworks: Synthesis and Applications #Organic and Molecular Conductors Research #Phase (matter) #Phase diagram

paper · pdf · doi:10.1039/d4ta05026f

published in Journal of Materials Chemistry A 12(45), 31108-31115 (Royal Society of Chemistry)

openalex publication_date 2024/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal–organic framework of industrial relevance.

Citations

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

Cited by

• 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
• Identifying phase transitions in zeolitic imidazolate frameworks: microscopic insight from molecular simulations
• Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs
• Active learning potentials for first-principles phase diagrams using replica-exchange nested sampling
• Partially reactive force field for the UiO-66 metal-organic framework

Discussions

• Phase Diagram of ZIF-4 Computed via Well-tempered Metadynamics https://arxiv.org/abs/2407.13354 [bsky, 0 points, 0 comments]

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• Structure and Properties of an Amorphous Metal-Organic Framework
• Thermodynamic insights into the self-assembly of zeolitic imidazolate frameworks from computer simulations
• Unveiling the Regulatory Factors for Phase Transitions in Zeolitic Imidazolate Frameworks: A High-Throughout Calculations and Data Mining
• Unraveling Medium-Range Order and Melting Mechanism of ZIF-4 under High Temperature
• Reactive Coarse Grained Force Field for Metal–Organic Frameworks Applied to Modeling ZIF-8 Self-Assembly