SIMULATION OF PRENUCLEATION PROCESSES OF PERYLENE-BASED ORGANIC NANOCRYSTALS
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Although perylene-based organic nanocrystals are used in various fields, understanding their pre-nucleation processes (considered
the first stages of the synthesis) by experimental outcomes is still elusive. Therefore, in this work, the nature of pre-nucleation
processes of organic crystal synthesis based on selected planar perylene (PERLEN08 and WUFJEM) molecules was studied using
reactive molecular dynamics (MD) simulations. The obtained results indicate that the additional methoxy group significantly affects
the clustering rate of molecules and the structure of the formed clusters. In addition, the formation of clusters in both molecule cases
explains by the Ostwald ripening, and the analysis based on the Gibbs free energy clarified that this phenomenon depends on the
volume-dependent stability of clusters. In general, this study contributes to a better understanding of the synthesis onset of organic
nanocrystals based on planar perylene molecules for modern nanotechnology.
1. R. Cox, L. A. Ferris, and V. R. Thalladi, Selective Growth of a Stable Drug Polymorph by Suppressing the Nucleation of
Corresponding Metastable Polymorphs, Angew. Chem. 2007, 119, 4411.
2. R. J. Davey, S. L. M. Schroeder, and J. H. ter Horst, Nucleation of Organic Crystals-A Molecular Perspective, Angew.
Chem. Int. Ed. 2013, 52, 2166.
3. T. Ishizaka, H. Kasai, H. Oikawa, and H. Nakanishi, Unique Luminescence Properties of Eu3+-Doped Polyimide, J.
Photochem. Photobiol. Chem. 2006, 183, 280.
4. H. Kasai, H. S. Nalwa, H. Oikawa, S. Okada, H. Matsuda, N. Minami, A. Kakuta, K. Ono, A. Mukoh, and H. Nakanishi, A
Novel Preparation Method of Organic Microcrystals, Jpn. J. Appl. Phys. 1992, 31, L1132.
5. Y. Komai, H. Kasai, H. Hirakoso, Y. Hakuta, S. Okada, H. Oikawa, T. Adschiri, H. Inomata, K. Arai, and H. Nakanishi,
Size and Form Control of Titanylphthalocyanine Microcrystals by Supercritical Fluid Crystallization Method, Mol. Cryst.
Liq. Cryst. Sci. Technol. Sect. Mol. Cryst. Liq. Cryst. 1998, 322, 167.
6. D. E. Milovzorov, Nonlinear Optoelectronic Devices Based On Nanocrystalline Silicon Films Acoustoelectrical Switches
For Optical Modes, Nonliear Optical Switches and Lasers (IntechOpen, S.l., 2011).
7. K. Baba, H. Kasai, S. Okada, H. Oikawa, and H. Nakanishi, Novel Fabrication Process of Organic Microcrystals Using
Microwave-Irradiation, Jpn. J. Appl. Phys. 2000, 39, L1256.
8. I. Weissbuch, M. Lahav, and L. Leiserowitz, Toward Stereochemical Control, Monitoring, and Understanding of Crystal
Nucleation, Cryst. Growth Des. 2003, 3, 125.
9. D. Gebauer and H. Cölfen, Prenucleation Clusters and Non-Classical Nucleation, Nano Today 2011, 6, 564.
10. D. Gebauer, M. Kellermeier, J. D. Gale, L. Bergström, and H. Cölfen, Pre-Nucleation Clusters as Solute Precursors in
Crystallisation, Chem Soc Rev 2014, 43, 2348.
11. J. Merz et al., Synthesis, Photophysical and Electronic Properties of Tetra-Donor- or Acceptor-Substituted Ortho -Perylenes
Displaying Four Reversible Oxidations or Reductions, Chem. Sci. 2019, 10, 7516.
12. Š. Vyskočil et al., 2,8′-Disubstituted-1,1′-Binaphthyls: A New Pattern in Chiral Ligands, Chem. - Eur. J. 2002, 8, 4633.
13. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Second edition (Oxford University Press, Oxford, United
Kingdom, 2017).
14. A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, ReaxFF: A Reactive Force Field for Hydrocarbons, J. Phys.
Chem. A 2001, 105, 9396.
15. W. Zhang and A. C. T. van Duin, Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak
Interactions in the Condensed Phase, J. Phys. Chem. B 2018, 122, 4083.
16. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comput. Phys. 1995, 117, 1.
17. S. Nosé, A Molecular Dynamics Method for Simulations in the Canonical Ensemble, Mol. Phys. 1984, 52, 255.
18. N. T. K. Thanh, N. Maclean, and S. Mahiddine, Mechanisms of Nucleation and Growth of Nanoparticles in Solution,
Chem. Rev. 2014, 114, 7610.
19. U. Khalilov, M. Yusupov, A. Tojiboev, P. Nematollahi, D. Husanova, and S. Mirzaev, Growth Onset of Perylene-Based
Nanocrystals, «Узбекский Физический Журнал» 2021, 23, 7.
20. Z.-F. Yao, J.-Y. Wang, and J. Pei, Control of π–π Stacking via Crystal Engineering in Organic Conjugated Small Molecule
Crystals, Cryst. Growth Des. 2018, 18, 7.
21. P. G. Vekilov, Nucleation, Cryst. Growth Des. 2010, 10, 5007.
22. M. Yusupov, E. C. Neyts, P. Simon, G. Berdiyorov, R. Snoeckx, A. C. T. van Duin, and A. Bogaerts, Reactive Molecular
Dynamics Simulations of Oxygen Species in a Liquid Water Layer of Interest for Plasma Medicine, J. Phys. Appl. Phys.
2014, 47, 025205.
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