Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2001-05-11
J. Chem. Phys. 114 (2001) 9674-9682]
Physics
Condensed Matter
Soft Condensed Matter
20 pages, 10 figures. J. Chem. Phys, to appear June 2001
Scientific paper
We investigate end-effects in the ion distribution around strongly charged, flexible polyelectrolytes with a quenched charge distribution by molecular dynamics simulations of dilute polyelectrolyte solutions. We take the counterions explicitly into account and calculate the full Coulomb interaction via an Ewald summation method. We find that the free counterions of the solution are distributed in such a way that a fraction of the chain charges is effectively neutralized. This in turn leads to an effective charge distribution which is similar to those found for weakly charged titrating polyelectrolytes that have an annealed charge distribution. The delicate interplay between the electrostatic interactions, the chain conformation and the counterion distribution is studied in detail as a function of different system parameters such as the chain length Nm, the charge fraction f, the charged particle density rho, the ionic strength and the solvent quality. Comparisons are made with predictions from a scaling theory.
Holm Christian
Limbach Hans Jörg
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