Structural characterization of supramolecular hollow nanotubes with atomistic simulations and SAXS

Ilias Patmanidis, Alex H de Vries, Tsjerk A Wassenaar, Wenjun Wang, Giuseppe Portale, Siewert J Marrink*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)
64 Downloads (Pure)


Self-assembled nanostructures arise when building blocks spontaneously organize into ordered aggregates that exhibit different properties compared to the disorganized monomers. Here, we study an amphiphilic cyanine dye (C8S3) that is known to self-assemble into double-walled, hollow, nanotubes with interesting optical properties. The molecular packing of the dyes inside the nanotubes, however, remains elusive. To reveal the structural features of the C8S3 nanotubes, we performed atomistic Molecular Dynamics simulations of preformed bilayers and nanotubes. We find that different packing arrangements lead to stable structures, in which the tails of the C8S3 molecules are interdigitated. Our results are verified by SAXS experiments. Together our data provide a detailed structural characterization of the C8S3 nanotubes. Furthermore, our approach was able to resolve the ambiguity inherent from cryo-TEM measurements in calculating the wall thickness of similar systems. The insights obtained are expected to be generally useful for understanding and designing other supramolecular assemblies.

Original languageEnglish
Article numberD0CP03282D
Pages (from-to)21083-21093
Number of pages11
JournalPPCP : Physical Chemistry Chemical Physics
Issue number37
Early online date18-Sep-2020
Publication statusPublished - 7-Oct-2020

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