Jones, Christopher D, Kershaw Cook, Laurence J, Slater, Anna G 
ORCID: 0000-0002-1435-4331, Yufit, Dmitry S and Steed, Jonathan W
(2024)
Scrolling in Supramolecular Gels: A Designer's Guide.
Chemistry of materials : a publication of the American Chemical Society, 36 (6).
pp. 2799-2809.
Abstract
Gelation by small molecules is a topic of enormous importance in catalysis, nanomaterials, drug delivery, and pharmaceutical crystallization. The mechanism by which gelators self-organize into a fibrous gel network is poorly understood. Herein, we describe the crystal structures and gelation properties of a library of bis(urea) compounds and show, via molecular dynamics simulations, how gelator aggregation progresses from a continuous pattern of supramolecular motifs to a homogeneous fiber network. Our model suggests that lamellae with asymmetric surfaces scroll into uniform unbranched fibrils, while sheets with symmetric surfaces undergo stacking to form crystals. The self-assembly of asymmetric lamellae is associated with specific molecular features, such as the presence of narrow and flexible end groups with high packing densities, and likely represents a general mechanism for the formation of small-molecule gels.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Bioengineering |
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 22 Apr 2024 10:12 |
| Last Modified: | 22 Apr 2024 10:12 |
| DOI: | 10.1021/acs.chemmater.3c03013 |
| Open Access URL: | https://doi.org/10.1021/acs.chemmater.3c03013 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3180491 |
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