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Multiscale modeling of molecular structure and optical properties of complex supramolecular aggregates

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Abstract

Supramolecular aggregates of synthetic dye molecules offer great perspectives to prepare biomimetic functional materials for light-harvesting and energy transport. The design is complicated by the fact that structure–property relationships are hard to establish, because the molecular packing results from a delicate balance of interactions and the excitonic properties that dictate the optics and excited state dynamics, in turn sensitively depend on this packing. Here we show how an iterative multiscale approach combining molecular dynamics and quantum mechanical exciton modeling can be used to obtain accurate insight into the packing of thousands of cyanine dye molecules in a complex double-walled tubular aggregate in close interaction with its solvent environment. Our approach allows us to answer open questions not only on the structure of these prototypical aggregates, but also about their molecular-scale structural and energetic heterogeneity, as well as on the microscopic origin of their photophysical properties. This opens the route to accurate predictions of energy transport and other functional properties.

Graphical abstract: Multiscale modeling of molecular structure and optical properties of complex supramolecular aggregates

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Supplementary files

Article information


Submitted
03 Jun 2020
Accepted
30 Sep 2020
First published
01 Oct 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020, Advance Article
Article type
Edge Article

Multiscale modeling of molecular structure and optical properties of complex supramolecular aggregates

A. S. Bondarenko, I. Patmanidis, R. Alessandri, P. C. T. Souza, T. L. C. Jansen, A. H. de Vries, S. J. Marrink and J. Knoester, Chem. Sci., 2020, Advance Article , DOI: 10.1039/D0SC03110K

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