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Interaction between two polyelectrolytes in monovalent aqueous salt solutions

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journal contribution
posted on 22.09.2022, 09:38 authored by Xiang Yang, Alberto Scacchi, Hossein Vahid, Maria Sammalkorpi, Tapio Ala-NissilaTapio Ala-Nissila

We use the recently developed soft-potential-enhanced Poisson–Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to ion distributions from coarse-grained molecular dynamics (MD) simulations and benchmarked against all-atom MD modelling for poly(diallyldimethylammonium) (PDADMA). We show that the SPB theory is able to accurately capture the interactions between two PEs at distances beyond the PE radius. For PDADMA positional correlations between the charged groups lead to locally asymmetric PE charge and ion distributions. This gives rise to small deviations from the SPB prediction that appear as short-range oscillations in the potential of mean force. Our results suggest that the SPB theory can be an efficient way to model interactions in chemically specific complex PE systems. 

Funding

Academy of Finland grant No. 307806 and 309324

Life-Inspired Hybrid Materials (LIBER), project number 346111

Technology Industries of Finland Centennial Foundation TT2020 grant

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Physical Chemistry Chemical Physics

Volume

24

Issue

35

Publisher

Royal Society of Chemistry (RSC)

Version

VoR (Version of Record)

Rights holder

© The Authors

Publisher statement

This article is an Open Access article published by Royal Society of Chemistry and distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/3.0/).

Acceptance date

17/08/2022

Publication date

2022-08-26

Copyright date

2022

ISSN

1463-9076

eISSN

1463-9084

Language

en

Depositor

Prof Tapio Ala-Nissila. Deposit date: 21 September 2022

Article number

21112