Giberti, F;
Salvalaglio, M;
Mazzotti, M;
Parrinello, M;
(2017)
1,3,5-tris(4-bromophenyl)-benzene Nucleation: From Dimers to Needle-like Clusters.
Crystal Growth and Design
, 17
(8)
pp. 4137-4143.
10.1021/acs.cgd.7b00410.
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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 modeling to investigate both nucleation and growth of 3BrY clusters from solution. Consistently with experimental findings, we observe that disordered 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 accompanied by a dynamical exchange of molecules and oligomers with the solution, in a mechanism resembling the self-assembly of noncovalent supramolecular fibers.
| Type: | Article |
|---|---|
| Title: | 1,3,5-tris(4-bromophenyl)-benzene Nucleation: From Dimers to Needle-like Clusters |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.cgd.7b00410 |
| Publisher version: | http://doi.org/10.1021/acs.cgd.7b00410 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1562667 |
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