Interaction between two polyelectrolytes in monovalent aqueous salt solutions

Xiang Yang, Alberto Scacchi, Hossein Vahid, Maria Sammalkorpi, Tapio Ala-Nissila

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

3 Sitaatiot (Scopus)
51 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Sivut21112-21121
Sivumäärä10
JulkaisuPhysical Chemistry Chemical Physics
Vuosikerta24
Numero35
Varhainen verkossa julkaisun päivämäärä26 elok. 2022
DOI - pysyväislinkit
TilaJulkaistu - 14 syysk. 2022
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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