Identifying phase transitions in zeolitic imidazolate frameworks: microscopic insight from molecular simulations
Abstract
) or, for crystalline phases, through topology analysis of the periodic framework-leaving out disordered and amorphous phases. In this work, we develop a computational methodology for the structural characterization of middle-range order in MOFs that is applicable to both crystalline and amorphous phases. We base our method on the statistical analysis of the geometry of the supramolecular framework at the microscopic level, and its evolution during molecular simulation. We analyze the statistics of metal-organic rings, their distribution in size, as well as their geometrical characteristics through mathematical tools derived from polymer physics: radius of gyration, asphericity, and writhe. We show that this advanced characterization can be leveraged for the identification of phases and the detection and analysis of phase transitions.
Fields of Study & Subjects
Metal-Organic Frameworks: Synthesis and Applications
Zeolite Catalysis and Synthesis
X-ray Diffraction in Crystallography
Publication details
- Journal / source
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 17
- Issue
- 13
- Pages
- 6734–6745
- Publication date
- 1 January 2026
- Language
- EN