Unveiling ZIF‑8 Nucleation Mechanisms through Molecular Simulation: Role of Temperature, Solvent, and Reactant Concentration

Unveiling ZIF‑8 Nucleation Mechanisms through Molecular Simulation: Role of Temperature, Solvent, and Reactant Concentration

Synthesizing new metal–organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph, and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent, concentration and nature of reactants, among others. A deeper unde...

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Bibliographic Details
Main Author: Sahar Andarzi Gargari (22675844) (author)
Other Authors: Rocio Semino (1437952) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Medicine
Chemical Sciences not elsewhere classified
Physical Sciences not elsewhere classified
zn – 2
prenucleation building units
phase mainly consists
intermediate species observed
molecular level mechanisms
similar nucleation speed
synthesizing new mofs
synthesis conditions determine
free energy associated
solvothermal nucleation process
reactant concentration lead
free energy
nucleation process
simulations lead
molecular simulation
smaller nuclei
ring populations
partially amorphous
obtained material
multiple polymorphs
many variables
lifetimes within
larger variety
highly connected
force field
final state
experimental observations
early steps
direct experiments
dimethyl sulfoxide
defects present
deeper understanding
changing concentration
challenging task
based zifs
among others
8 relying
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