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We employ all-atom well-tempered metadynamics simulations to study themechanistic details of both the early stages of nucleation and crystaldecomposition for the benchmark metal-organic framework ZIF-8. To do so, wedeveloped and validated a force field that reliably models the modes ofcoordination bonds via a Morse potential functional form and employs cationicand anionic dummy atoms to capture coordination symmetry. We also explored aset of physically relevant collective variables and carefully selected anappropriate subset for our problem at hand. After a rapid increase of the Zn-Nconnectivity, we observe the evaporation of small clusters in favor of a fewlarge clusters, that lead to the formation of an amorphous highly-connectedaggregate. Zn(MIm)42- and Zn(MIm)3- complexes are observed, with lifetimes inthe order of a few picoseconds, while larger structures, such as 4-, 5- and6-membered rings, have substantially longer lifetimes of a few nanoseconds. Thefree ligands act as ``templating agents'' for the formation of the sodalitecages. ZIF-8 crystal decomposition results in the formation of a vitreousphase. Our findings contribute to a fundamental understanding of MOF'ssynthesis that paves the way to controlling synthesis products. Furthermore,our developed force field and methodology can be applied to model solutionprocesses that require coordination bond reactivity for other ZIFs besidesZIF-8.

Computer Simulation of the Early Stages of Self-Assembly and Thermal Decomposition of ZIF-8