Self-assembly of twisted, multi-sheet aggregates

DASTAN, Alireza, MATSUMOTO, Elisabetta A., FRITH, William J. and CLEAVER, Doug (2018). Self-assembly of twisted, multi-sheet aggregates. Molecular Physics, 116 (21-22), 2823-2835.

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Hierarchical self-assembly underpins much of the diversity of form and function seen in soft systems, yet the pathways by which they achieve their final form are not always straightforward – intermediate steps, kinetic effects and finite sizes of aggregates all influence the self-assembly pathways of these systems. In this paper, we use molecular dynamics simulations of binary mixtures of spheres and ellipsoidal discs to investigate the self-assembly of anisotropic aggregates with internal structures. Through this, the full aggregation pathways of spontaneously chiral, multi-bilayer and multi-layer assemblies have been tracked and characterised via a semi-qualitative analysis. This includes the unambiguous identification of first-, second- and third-generation hierarchical assemblies within a single simulation. Given the significant challenge of tracking full aggregation pathways in experimental systems, our findings strongly support the notion that molecular simulation has much to contribute to improving our understanding of hierarchical self-assembling systems.

Item Type: Article
Additional Information: ** From Crossref via Jisc Publications Router.
Uncontrolled Keywords: Physical and Theoretical Chemistry, Biophysics, Molecular Biology, Condensed Matter Physics
Research Institute, Centre or Group - Does NOT include content added after October 2018: Materials and Engineering Research Institute > Modelling Research Centre > Materials Modelling group
Identification Number:
Page Range: 2823-2835
SWORD Depositor: Margaret Boot
Depositing User: Margaret Boot
Date Deposited: 10 Jul 2018 14:36
Last Modified: 18 Mar 2021 01:21

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