Titrating Polyelectrolytes - Variational Calculations and Monte Carlo Simulations

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dc.creatorJönsson, B.
dc.creatorUllner, M.
dc.creatorPeterson, C.
dc.creatorSommelius, O.
dc.creatorSöderberg, B.
dc.date1995-06-15
dc.date.accessioned2026-07-07T09:08:10Z
dc.date.available2026-07-07T09:08:10Z
dc.descriptionVariational 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.
dc.description22 pages, PostScript, 9 figures
dc.identifierhttps://arxiv.org/abs/chem-ph/9506004
dc.identifierhttp://arxiv.org/abs/chem-ph/9506004
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/150627
dc.subjectChemical Physics
dc.subjectCondensed Matter
dc.subjectHigh Energy Physics - Lattice
dc.titleTitrating Polyelectrolytes - Variational Calculations and Monte Carlo Simulations
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