Liquid Metal-Organic Frameworks

Abstract

Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on crystalline structures, yet a clear trend has emerged shifting the emphasis onto disordered states of MOFs, including "defective by design" crystals, as well as amorphous phases such as glasses and gels. Here we introduce a MOF liquid, a strongly associated liquid obtained by melting a zeolitic imidazolate framework (ZIF), with retention of chemical configuration, coordinative bonding modes, and porosity of the parent crystalline framework. We combine in-situ variable temperature X-ray, ex-situ neutron pair distribution function experiments, and first principles molecular dynamics simulations to study the melting phenomenon and the nature of the liquid obtained, focusing on structural characterization at the molecular scale, dynamics of the species, and thermodynamics of the solid--liquid transition.

References in corpus (2)

• Canonical sampling through velocity-rescaling
• Interplay between Defects, Disorder and Flexibility in Metal-Organic Frameworks

Cited by in corpus (6)

• Atomistic Models of Amorphous Metal-Organic Frameworks
• Phase Diagram of ZIF-4 Computed via Well-tempered Metadynamics
• Microscopic Mechanism of the Thermal Amorphization of ZIF-4 and Melting of ZIF-zni Revealed via Molecular Dynamics and Machine Learning Techniques
• Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations
• Coarse-grained dynamics of transiently-bound fast linkers
• Low-cost vacuum compatible liquid cell for hard X-ray absorption spectroscopy