Publication
Title
Formation onset of flat-perylene prenucleation clusters in vacuum
Author
Abstract
Our current understanding of the prenucleation processes involved in the growth of perylene-based organic nanocrystals is still limited. In this study, we utilized molecular dynamics simulations, employing various flat perylene molecules, to investigate these processes. Our findings reveal that, while cluster formation is primarily driven by molecular aggregation, the Ostwald ripening phenomenon also occurs in a vacuum environment. The presence of a methoxy group influences both the rate and structure of clustering. Interestingly, the preferred initial clusters, as determined by their molar Gibbs free energies, do not align with the crystal units or nuclei observed in herringbone perylene crystals. Overall, this study enhances the understanding of organic nanocrystal formation, specifically nonclassical nucleation pathways, and guides the manipulation of perylene-based organic crystals.
Language
English
Source (journal)
Chemical physics. - Amsterdam, 1973, currens
Publication
Amsterdam : Elsevier , 2024
ISSN
0301-0104 [print]
1873-4421 [online]
DOI
10.1016/J.CHEMPHYS.2024.112191
Volume/pages
579 (2024) , p. 1-6
Article Reference
112191
ISI
001156498800001
Full text (Publisher's DOI)
Full text (open access)
The author-created version that incorporates referee comments and is the accepted for publication version Available from 13.07.2024
Full text (publisher's version - intranet only)
UAntwerpen
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 04.03.2024
Last edited 18.03.2024
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