Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions

Hossein Vahid; Alberto Scacchi; Maria Sammalkorpi; Tapio Ala-Nissila

doi:10.1103/PhysRevLett.130.158202

Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions

Loughborough University

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Abstract

Multivalent ions in solutions with polyelectrolytes (PEs) induce electrostatic correlations that can drastically change ion distributions around the PEs and their mutual interactions. Using coarse-grained molecular dynamics simulations, we show how in addition to valency, ion shape and concentration can be harnessed as tools to control rigid like-charged PE-PE interactions. We demonstrate a correlation between the orientational ordering of aspherical ions and how they mediate the effective PE-PE attraction induced by multivalency. The interaction type, strength, and range can thus be externally controlled in ionic solutions. Our results can be used as generic guidelines to tune the self-assembly of like-charged polyelectrolytes by variation of the characteristics of the ions.

Original language	English
Article number	158202
Journal	Physical Review Letters
Volume	130
Issue number	15
DOIs	https://doi.org/10.1103/PhysRevLett.130.158202
Publication status	Published - 14 Apr 2023
MoE publication type	A1 Journal article-refereed

Funding

This work was supported by the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under Project No. 346111 (M. S.) and Academy of Finland Project No. 307806 (PolyDyna) (T. A.-N.). The work was also supported by Technology Industries of Finland Centennial Foundation TT2020 grant (T. A.-N.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI—RawMatters Finland Infrastructure are also gratefully acknowledged.

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10.1103/PhysRevLett.130.158202Licence: CC BY

SCI_Vahid_etal_Physical_Review_Letters_2023Final published version, 1.61 MBLicence: CC BY

Cite this

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title = "Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions",

abstract = "Multivalent ions in solutions with polyelectrolytes (PEs) induce electrostatic correlations that can drastically change ion distributions around the PEs and their mutual interactions. Using coarse-grained molecular dynamics simulations, we show how in addition to valency, ion shape and concentration can be harnessed as tools to control rigid like-charged PE-PE interactions. We demonstrate a correlation between the orientational ordering of aspherical ions and how they mediate the effective PE-PE attraction induced by multivalency. The interaction type, strength, and range can thus be externally controlled in ionic solutions. Our results can be used as generic guidelines to tune the self-assembly of like-charged polyelectrolytes by variation of the characteristics of the ions.",

author = "Hossein Vahid and Alberto Scacchi and Maria Sammalkorpi and Tapio Ala-Nissila",

note = "Funding Information: This work was supported by the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under Project No. 346111 (M. S.) and Academy of Finland Project No. 307806 (PolyDyna) (T. A.-N.). The work was also supported by Technology Industries of Finland Centennial Foundation TT2020 grant (T. A.-N.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI—RawMatters Finland Infrastructure are also gratefully acknowledged. Publisher Copyright: {\textcopyright} 2023 authors. Published by the American Physical Society.",

year = "2023",

month = apr,

day = "14",

doi = "10.1103/PhysRevLett.130.158202",

language = "English",

volume = "130",

journal = "Physical Review Letters",

issn = "0031-9007",

publisher = "American Physical Society",

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T1 - Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions

AU - Vahid, Hossein

AU - Scacchi, Alberto

AU - Sammalkorpi, Maria

AU - Ala-Nissila, Tapio

N1 - Funding Information: This work was supported by the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under Project No. 346111 (M. S.) and Academy of Finland Project No. 307806 (PolyDyna) (T. A.-N.). The work was also supported by Technology Industries of Finland Centennial Foundation TT2020 grant (T. A.-N.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI—RawMatters Finland Infrastructure are also gratefully acknowledged. Publisher Copyright: © 2023 authors. Published by the American Physical Society.

PY - 2023/4/14

Y1 - 2023/4/14

N2 - Multivalent ions in solutions with polyelectrolytes (PEs) induce electrostatic correlations that can drastically change ion distributions around the PEs and their mutual interactions. Using coarse-grained molecular dynamics simulations, we show how in addition to valency, ion shape and concentration can be harnessed as tools to control rigid like-charged PE-PE interactions. We demonstrate a correlation between the orientational ordering of aspherical ions and how they mediate the effective PE-PE attraction induced by multivalency. The interaction type, strength, and range can thus be externally controlled in ionic solutions. Our results can be used as generic guidelines to tune the self-assembly of like-charged polyelectrolytes by variation of the characteristics of the ions.

AB - Multivalent ions in solutions with polyelectrolytes (PEs) induce electrostatic correlations that can drastically change ion distributions around the PEs and their mutual interactions. Using coarse-grained molecular dynamics simulations, we show how in addition to valency, ion shape and concentration can be harnessed as tools to control rigid like-charged PE-PE interactions. We demonstrate a correlation between the orientational ordering of aspherical ions and how they mediate the effective PE-PE attraction induced by multivalency. The interaction type, strength, and range can thus be externally controlled in ionic solutions. Our results can be used as generic guidelines to tune the self-assembly of like-charged polyelectrolytes by variation of the characteristics of the ions.

UR - https://www.scopus.com/pages/publications/85153097831

U2 - 10.1103/PhysRevLett.130.158202

DO - 10.1103/PhysRevLett.130.158202

M3 - Article

AN - SCOPUS:85153097831

SN - 0031-9007

VL - 130

JO - Physical Review Letters

JF - Physical Review Letters

IS - 15

M1 - 158202

ER -

Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions

Abstract

Funding

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Other files and links

Fingerprint

-: LIBER Sammalkorpi

PolyDyna: Coarse-Grained Modeling of Translocation and Polymer Dynamics in Nanofluidic Systems

Water and Salt Effects in Polyelectrolyte Complexes

Raw Materials Research Infrastructure

Science-IT

Cite this

Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Projects

-: LIBER Sammalkorpi

PolyDyna: Coarse-Grained Modeling of Translocation and Polymer Dynamics in Nanofluidic Systems

Water and Salt Effects in Polyelectrolyte Complexes

Equipment

Raw Materials Research Infrastructure

Science-IT

Cite this