Article,
Monte Carlo and mean field studies of a polyelectrolyte in salt solution
Chem. Phys., (1991)
Abstract
A single flexible polyelectrolyte chain in salt solution is studied
by means of Monte Carlo simulations and within a mean field theory.
The effect of salt has been treated both explicitly and in an approximate
way using the screened Coulomb potential. The general conclusion
is that the latter approximation is an excellent one for low and
moderate salt concentrations of 1:1 electrolyte. The introduction
of divalent ions requires a more stringent treatment in the theory
including both nonlinear effects and possibly also ion-ion correlations.
The mean field theory, incorporating nearest-neighbour interactions
within the chain, is qualitatively correct, although it fails in
the quantitative comparisons. Further extensions of the mean field
theory, incorporating more explicit interactions within the polyelectrolyte
chain, are discussed and it is concluded that these extensions are
not likely to give a general improvement
