Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes

Abstract Langevin dynamics simulations are utilized to study the structure of a dendritic polyelectrolyte embedded in two component mixtures comprised of conventional (small) and bulky counterions. We vary two parameters that trigger conformational properties of the dendrimer: the reduced Bjerrum le...

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Autores principales:	J. S. Kłos, J. Paturej
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/83f428d193c3435580e987256696a19f
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spelling	oai:doaj.org-article:83f428d193c3435580e987256696a19f2021-12-02T18:03:26ZSpatial segregation of mixed-sized counterions in dendritic polyelectrolytes10.1038/s41598-021-87448-92045-2322https://doaj.org/article/83f428d193c3435580e987256696a19f2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-87448-9https://doaj.org/toc/2045-2322Abstract Langevin dynamics simulations are utilized to study the structure of a dendritic polyelectrolyte embedded in two component mixtures comprised of conventional (small) and bulky counterions. We vary two parameters that trigger conformational properties of the dendrimer: the reduced Bjerrum length, $$\lambda _B^*$$ λ B ∗ , which controls the strength of electrostatic interactions and the number fraction of the bulky counterions, $$f_b$$ f b , which impacts on their steric repulsion. We find that the interplay between the electrostatic and the counterion excluded volume interactions affects the swelling behavior of the molecule. As compared to its neutral counterpart, for weak electrostatic couplings the charged dendrimer exists in swollen conformations whose size remains unaffected by $$f_b$$ f b . For intermediate couplings, the absorption of counterions into the pervaded volume of the dendrimer starts to influence its conformation. Here, the swelling factor exhibits a maximum which can be shifted by increasing $$f_b$$ f b . For strong electrostatic couplings the dendrimer deswells correspondingly to $$f_b$$ f b . In this regime a spatial separation of the counterions into core–shell microstructures is observed. The core of the dendrimer cage is preferentially occupied by the conventional ions, whereas its periphery contains the bulky counterions.J. S. KłosJ. PaturejNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q J. S. Kłos J. Paturej Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
description	Abstract Langevin dynamics simulations are utilized to study the structure of a dendritic polyelectrolyte embedded in two component mixtures comprised of conventional (small) and bulky counterions. We vary two parameters that trigger conformational properties of the dendrimer: the reduced Bjerrum length, $$\lambda _B^*$$ λ B ∗ , which controls the strength of electrostatic interactions and the number fraction of the bulky counterions, $$f_b$$ f b , which impacts on their steric repulsion. We find that the interplay between the electrostatic and the counterion excluded volume interactions affects the swelling behavior of the molecule. As compared to its neutral counterpart, for weak electrostatic couplings the charged dendrimer exists in swollen conformations whose size remains unaffected by $$f_b$$ f b . For intermediate couplings, the absorption of counterions into the pervaded volume of the dendrimer starts to influence its conformation. Here, the swelling factor exhibits a maximum which can be shifted by increasing $$f_b$$ f b . For strong electrostatic couplings the dendrimer deswells correspondingly to $$f_b$$ f b . In this regime a spatial separation of the counterions into core–shell microstructures is observed. The core of the dendrimer cage is preferentially occupied by the conventional ions, whereas its periphery contains the bulky counterions.
format	article
author	J. S. Kłos J. Paturej
author_facet	J. S. Kłos J. Paturej
author_sort	J. S. Kłos
title	Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
title_short	Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
title_full	Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
title_fullStr	Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
title_full_unstemmed	Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
title_sort	spatial segregation of mixed-sized counterions in dendritic polyelectrolytes
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/83f428d193c3435580e987256696a19f
work_keys_str_mv	AT jskłos spatialsegregationofmixedsizedcounterionsindendriticpolyelectrolytes AT jpaturej spatialsegregationofmixedsizedcounterionsindendriticpolyelectrolytes
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Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes

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