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arXiv · 1808.00126

3BrY nucleation: from dimers to needle-like clusters

Federico Giberti·Matteo Salvalaglio·Marco Mazzotti·Michele Parrinello
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Abstract

The nucleation of 1,3,5-Tris(4-bromophenyl)- benzene (3BrY) occurs through the formation of amorphous intermediates. However, a detailed experimental characterization of the structural and dynamic features of such early- stage precursors is prevented by their transient nature. In this work, we apply molecular mod- eling to investigate both nucleation and growth of 3BrY clusters from solution. Consistently with experimental findings, we observe that dis- ordered clusters consisting of 10-15 monomers can spontaneously emerge from solution. Such clusters are poorly ordered and can easily fluctuate in size and shape. When clusters grow to a larger size (up to 200 monomer units) they develop a markedly elongated morphology, reminiscent of the needle-like 3BrY crystals observed experimentally. The growth process is characterized by a continuous rearrangement of ordered and disordered domains accompa- nied by a dynamical exchange of molecules and oligomers with the solution, in a mechanism resembling the self-assembly of non-covalent supra-molecular fibers.

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Federico Giberti, Matteo Salvalaglio, Marco Mazzotti, Michele Parrinello. 2018-08-01. 3BrY nucleation: from dimers to needle-like clusters. https://doi.org/10.1021/acs.cgd.7b00410

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