Despite extensive research on perylene nanocrystal synthesis, the prenucleation processes are still poorly understood. Using reactive molecular dynamics simulations, we investigated these processes with flat perylene molecules. Results confirmed adherence to the Ostwald ripening theory, where perylene molecules form clusters in a vacuum. The presence of a methoxy group influenced the clustering rate and structure. Interestingly, preferred initial clusters, determined by Gibbs free energy evaluation, differed from crystal units in herringbone perylene crystals, indicating non-classical mechanisms for nanocrystal formation. This study advances our knowledge of perylene-based nanocrystal growth.
| Mualliflar | Хусанова, Д.X., Джурахалов, А.A., Мирзаев, C.З., Халилов, У.Б. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashr sanasi | 2023-10-07 |
| Jild | 25 |
| Son | 3 |
| Til | Rus |
| DOI | 10.52304/.v25i3.453 |
DOI: 10.52304/.v25i3.453 · Maqolaning asl sahifasi
органические нанокристаллы, плоские молекулы перилена, механизм пренуклеации, реактивная молекулярная динамика, organic nanocrystals, flat perylene molecules, prenucleation mechanism, reactive molecular dynamics
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