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Self-assembly of binary solutions to complex structures

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journal contribution
posted on 08.10.2021, 08:38 by Alberto Scacchi, Maria Sammalkorpi, Tapio Ala-NissilaTapio Ala-Nissila
Self-assembly in natural and synthetic molecular systems can create complex aggregates or materials whose properties and functionalities rise from their internal structure and molecular arrangement. The key microscopic features that control such assemblies remain poorly understood, nevertheless. Using classical density functional theory, we demonstrate how the intrinsic length scales and their interplay in terms of interspecies molecular interactions can be used to tune soft matter self-assembly. We apply our strategy to two different soft binary mixtures to create guidelines for tuning intermolecular interactions that lead to transitions from a fully miscible, liquid-like uniform state to formation of simple and core-shell aggregates and mixed aggregate structures. Furthermore, we demonstrate how the interspecies interactions and system composition can be used to control concentration gradients of component species within these assemblies. The insight generated by this work contributes toward understanding and controlling soft multi-component self-assembly systems. Additionally, our results aid in understanding complex biological assemblies and their function and provide tools to engineer molecular interactions in order to control polymeric and protein-based materials, pharmaceutical formulations, and nanoparticle assemblies.

Funding

Academy of Finland under Grant Nos. 309324 (M.S.) and 307806 and 312298 (T.A.-N.)

Technology Industries of Finland Centennial Foundation TT2020 grant

History

School

  • Science

Department

  • Mathematics Education Centre

Published in

The Journal of Chemical Physics

Volume

155

Issue

1

Publisher

AIP Publishing

Version

AM (Accepted Manuscript)

Rights holder

© The Authors

Publisher statement

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Alberto Scacchi, Maria Sammalkorpi, and Tapio Ala-Nissila , "Self-assembly of binary solutions to complex structures", J. Chem. Phys. 155, 014904 (2021) and may be found at https://doi.org/10.1063/5.0053365.

Acceptance date

14/06/2021

Publication date

2021-07-06

Copyright date

2021

ISSN

0021-9606

eISSN

1089-7690

Language

en

Depositor

Prof Tapio Ala-Nissila. Deposit date: 7 October 2021

Article number

014904