Insights into the Early Stages of Melamine Cyanurate Nucleation from Aqueous Solution

On the basis of computational and experimental approaches, we provide molecular-level insights into melamine cyanurate (M-CA) self-assembly in aqueous solution and identify corresponding mechanisms of aggregation. Our analysis implies that small M-CA molecular complexes are stabilized predominantly...

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Bibliographic Details
Published in:Crystal growth & design 2021-04, Vol.21 (4), p.1984-1992
Main Authors: Orekhov, Nikita, Kondratyuk, Nikolay, Logunov, Mikhail, Timralieva, Alexandra, Shilovskikh, Vladimir, Skorb, Ekaterina V
Format: Article
Language:English
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Summary:On the basis of computational and experimental approaches, we provide molecular-level insights into melamine cyanurate (M-CA) self-assembly in aqueous solution and identify corresponding mechanisms of aggregation. Our analysis implies that small M-CA molecular complexes are stabilized predominantly via aromatic π–π-stacking rather than by formation of hydrogen bonds. We demonstrate that variation of the [M]/[CA] component concentration ratio results in a smooth change in the structure of the critical nuclei from more disordered in the excess of M to more crystal-like in the excess of CA. This behavior can indicate that the process of M-CA nucleation in aqueous solutions could be altered between classical and nonclassical mechanisms depending on the local [M]/[CA] concentration ratio, which could be prospective for the programmable design of functional supramolecular materials.
ISSN:1528-7483
1528-7505
DOI:10.1021/acs.cgd.0c01285