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- W4283766744 abstract "We employ well-tempered metadynamics simulations to study the mechanistic details of both endpoints of the self-assembly process of the benchmark metal-organic framework ZIF-8 : the early stages of nucleation and crystal decomposition. To do so, we developed and validated a force field that reliably models the modes of coordination bonds via a Morse potential functional form and employs cationic and anionic dummy atoms to capture coordination symmetry. We also explored a set of physically relevant collective variables and carefully selected an appropriate subset for our problem at hand. After a rapid increase of the Zn-N connectivity, we observe the evaporation of small clusters in favour of a few large clusters, that lead to the formation of an amorphous highly-connected aggregate. Zn(MIm)$_4^{2-}$ and Zn(MIm)$_3^{-}$ complexes are observed, with lifetimes in the order of a few picoseconds, while larger structures, such as 4-,5- and 6-membered rings, have substantially longer lifetimes of a few nanoseconds. The free ligands act as templating agents for the formation of the sodalite cages. ZIF-8 crystal decomposition results in the formation of a vitreous phase. Our findings contribute to a fundamental understanding of MOF's synthesis that paves the way to controlling synthesis products. Furthermore, our developed force field and methodology can be applied to model solution processes that require coordination bond reactivity for other ZIFs besides ZIF-8." @default.
- W4283766744 created "2022-07-03" @default.
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- W4283766744 date "2022-06-29" @default.
- W4283766744 modified "2023-09-24" @default.
- W4283766744 title "Computer Simulation of the Early and Late Stages of the Self-Assembly of ZIF-8" @default.
- W4283766744 hasPublicationYear "2022" @default.
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