Identifying Phase Transitions in Zeolitic Imidazolate Frameworks: Microscopic Insight from Molecular Simulations

Key Points

• The aim is to understand the phase transitions in metal-organic frameworks using microscopic insights from molecular simulations.
• Conducted molecular simulations to observe structural changes in metal-organic frameworks.
• Characterized different phases including crystalline, amorphous, and liquid states.
• Analyzed the impact of varying topologies on structural behavior.
• Identified distinct phase transitions in zeolitic imidazolate frameworks.
• Observed unique characteristics in both crystalline and amorphous phases.
• Found that molecular simulations provide valuable insights into structural dynamics.