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Self-assembly of binary solutions to complex structures
journal contributionposted on 2021-10-08, 08:38 authored 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.
Academy of Finland under Grant Nos. 309324 (M.S.) and 307806 and 312298 (T.A.-N.)
Technology Industries of Finland Centennial Foundation TT2020 grant
- Mathematics Education Centre
Published inThe Journal of Chemical Physics
- AM (Accepted Manuscript)
Rights holder© The Authors
Publisher statementThis 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.