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.
Academy of Finland grant No. 307806 and 309324
Life-Inspired Hybrid Materials (LIBER), project number 346111
Technology Industries of Finland Centennial Foundation TT2020 grant
- Mathematical Sciences