Titrating Polyelectrolytes - Variational Calculations and Monte Carlo Simulations

Details Titrating Polyelectrolytes - Variational Calculations and Monte Carlo Simulations Titrating Polyelectrolytes - Variational Calculations and Monte Carlo Simulations

1995-06-15

arxiv.org/abs/chem-ph/9506004v1

Physics

Chemical Physics

22 pages, PostScript, 9 figures

Scientific paper

Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being used as variational parameters to minimize the free energy. For the titrating charges, a mean field approach is used. The accuracy is tested against Monte Carlo data for up to 1000 monomers. For an unscreened chain, excellent agreement is obtained for the end-to-end distance and the apparent dissociation constant. With screening, the thermodynamical properties are invariably well described, although the structural agreement deteriorates. A very simple rigid-rod approximation is also considered, giving surprisingly good results for certain properties.

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