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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Päätekijä:	Sahar Andarzi Gargari (22675844) (author)
Muut tekijät:	Rocio Semino (1437952) (author)
Julkaistu:	2025
Aiheet:	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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Unveiling ZIF‑8 Nucleation Mechanisms through Molecular Simulation: Role of Temperature, Solvent, and Reactant Concentration

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