Interaction between two polyelectrolytes in monovalent aqueous salt solutions
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 PhysicsVolume
24Issue
35Publisher
Royal Society of Chemistry (RSC)Version
- VoR (Version of Record)
Rights holder
© The AuthorsPublisher 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
2022-08-17Publication date
2022-08-26Copyright date
2022ISSN
1463-9076eISSN
1463-9084Publisher version
Language
- en