Order-Disorder Transitions in Zeolitic Frameworks Using Molecular Dynamics and Machine Learning

This seminar presents Professor Rocio Semino from Sorbonne University discussing the molecular mechanisms behind ordered-disordered phase transitions in zeolitic imidazolate frameworks (ZIFs). Explore how a combination of data science and computer simulation approaches reveals insights into the transformations of metal-organic frameworks (MOFs), specifically focusing on ZIF-4 (porous) and ZIF-zni (dense, non-porous) polymorphs composed of Zn2+ and imidazolate. Learn about atomistic molecular dynamics simulations using the nb-ZIF-FF force field that incorporates ligand-metal reactivity, and discover how neural networks trained on symmetry functions can predict phase probabilities with 90% accuracy. The presentation explains findings that amorphization and melting processes involve connectivity changes in first neighbor ligands around central Zn2+ cations, with ZIF-4 amorphization being a non-isotropic process related to density and coordination bond lability. This 29-minute Lennard-Jones Centre discussion group seminar connects to a larger project studying reactive processes of MOFs in solution through multiscale simulations and data science techniques, with references to published research in the Journal of Materials Chemistry A and Journal of Chemical Physics.