A1 Refereed original research article in a scientific journal
Interaction between two polyelectrolytes in monovalent aqueous salt solutions
Authors: Yang, Xiang; Scacchi, Alberto; Vahid, Hossein; Sammalkorpi, Maria; Ala-Nissila, Tapio
Publisher: ROYAL SOC CHEMISTRY
Publishing place: CAMBRIDGE
Publication year: 2022
Journal: Physical Chemistry Chemical Physics
Journal name in source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Journal acronym: PHYS CHEM CHEM PHYS
Volume: 24
Issue: 35
First page : 21112
Last page: 21121
Number of pages: 10
ISSN: 1463-9076
eISSN: 1463-9084
DOI: https://doi.org/10.1039/d2cp02066a
Abstract
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.
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.
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