A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Interaction between two polyelectrolytes in monovalent aqueous salt solutions
Tekijät: Yang, Xiang; Scacchi, Alberto; Vahid, Hossein; Sammalkorpi, Maria; Ala-Nissila, Tapio
Kustantaja: ROYAL SOC CHEMISTRY
Kustannuspaikka: CAMBRIDGE
Julkaisuvuosi: 2022
Journal: Physical Chemistry Chemical Physics
Tietokannassa oleva lehden nimi: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Lehden akronyymi: PHYS CHEM CHEM PHYS
Vuosikerta: 24
Numero: 35
Aloitussivu: 21112
Lopetussivu: 21121
Sivujen määrä: 10
ISSN: 1463-9076
eISSN: 1463-9084
DOI: https://doi.org/10.1039/d2cp02066a(external)
Tiivistelmä
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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