A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Self-assembly of binary solutions to complex structures
Tekijät: Scacchi, Alberto; Sammalkorpi, Maria; Ala-Nissila, Tapio
Kustantaja: AIP Publishing
Kustannuspaikka: MELVILLE
Julkaisuvuosi: 2021
Journal: Journal of Chemical Physics
Tietokannassa oleva lehden nimi: JOURNAL OF CHEMICAL PHYSICS
Lehden akronyymi: J CHEM PHYS
Artikkelin numero: 014904
Vuosikerta: 155
Numero: 1
Sivujen määrä: 10
ISSN: 0021-9606
eISSN: 1089-7690
DOI: https://doi.org/10.1063/5.0053365
Tiivistelmä
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. Published under an exclusive license by AIP Publishing.
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. Published under an exclusive license by AIP Publishing.
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