The osmotic coefficient of rod-like polyelectrolytes: Computer simulation, analytical theory, and experiment |
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Authors: | M Deserno C Holm J Blaul M Ballauff M Rehahn |
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Institution: | Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany, DE Polymer-Institut, Universit?t Karlsruhe, Kaiserstra?e 12, 76128 Karlsruhe, Germany, DE Institut für Makromolekulare Chemie, Technische Universit?t Darmstadt, Petersenstra?e 22, 64287 Darmstadt, Germany, DE
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Abstract: | The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments
and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and dilute,
salt-free solutions. The classical Poisson-Boltzmann solution of the cell model correctly predicts a strong decrease in the
osmotic coefficient, but upon closer look systematically overestimates its value. The contribution of ion-ion-correlations
are quantitatively studied by MD simulations and the recently proposed DHHC theory. However, our comparison with experimental
data obtained on synthetic, stiff-chain polyelectrolytes shows that correlation effects can only partly explain the discrepancy.
A quantitative understanding thus requires theoretical efforts beyond the restricted primitive model of electrolytes.
Received 25 July 2000 and Received in final form 4 December 2000 |
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Keywords: | PACS 61 41 +e Polymers elastomers and plastics – 87 15 Aa Theory and modeling computer simulation |
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