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A Monte Carlo Study of Titrating Polyelectrolytes in the Presence of Salt

Ullner, Magnus LU and Jönsson, Bo LU (1996) In Macromolecules 29(20). p.6645-6655
Abstract
Monte Carlo simulations have been performed for two simple models of a titrating polyelectrolyte: (i) a rigid rod and (ii) a freely jointed chain. Both models have fixed bond lengths, and the polyelectrolyte charges interact through a screened Coulomb potential. Chains consisting of 80-1000 monomeric units have been studied at three salt concentrations: 0.001, 0.01, and 0.1 M. Conformational properties and the apparent dissociation constant are reported as functions of chain length, chain ionization, monomer-monomer bond length, and salt concentration. Mean field expressions are compared to the simulation results and are, in general, found to be excellent approximations for the rigid rod, but they are also able to provide semiquantitative... (More)
Monte Carlo simulations have been performed for two simple models of a titrating polyelectrolyte: (i) a rigid rod and (ii) a freely jointed chain. Both models have fixed bond lengths, and the polyelectrolyte charges interact through a screened Coulomb potential. Chains consisting of 80-1000 monomeric units have been studied at three salt concentrations: 0.001, 0.01, and 0.1 M. Conformational properties and the apparent dissociation constant are reported as functions of chain length, chain ionization, monomer-monomer bond length, and salt concentration. Mean field expressions are compared to the simulation results and are, in general, found to be excellent approximations for the rigid rod, but they are also able to provide semiquantitative descriptions of the apparent dissociation constant for the freely jointed chain. Comparisons with experimental data show that the conformational properties of the flexible model can reproduce features of the titration curves, although the use of a screened Coulomb potential overestimates the response to changes in salt concentration. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
in
Macromolecules
volume
29
issue
20
pages
11 pages
publisher
The American Chemical Society
external identifiers
  • scopus:0030243083
ISSN
0024-9297
DOI
10.1021/ma960309w
language
English
LU publication?
yes
id
ca708c66-16a2-4dfc-a764-93dbcf3ce38b
date added to LUP
2018-03-01 22:53:39
date last changed
2018-10-03 10:51:48
@article{ca708c66-16a2-4dfc-a764-93dbcf3ce38b,
  abstract     = {Monte Carlo simulations have been performed for two simple models of a titrating polyelectrolyte: (i) a rigid rod and (ii) a freely jointed chain. Both models have fixed bond lengths, and the polyelectrolyte charges interact through a screened Coulomb potential. Chains consisting of 80-1000 monomeric units have been studied at three salt concentrations: 0.001, 0.01, and 0.1 M. Conformational properties and the apparent dissociation constant are reported as functions of chain length, chain ionization, monomer-monomer bond length, and salt concentration. Mean field expressions are compared to the simulation results and are, in general, found to be excellent approximations for the rigid rod, but they are also able to provide semiquantitative descriptions of the apparent dissociation constant for the freely jointed chain. Comparisons with experimental data show that the conformational properties of the flexible model can reproduce features of the titration curves, although the use of a screened Coulomb potential overestimates the response to changes in salt concentration.},
  author       = {Ullner, Magnus and Jönsson, Bo},
  issn         = {0024-9297},
  language     = {eng},
  number       = {20},
  pages        = {6645--6655},
  publisher    = {The American Chemical Society},
  series       = {Macromolecules},
  title        = {A Monte Carlo Study of Titrating Polyelectrolytes in the Presence of Salt},
  url          = {http://dx.doi.org/10.1021/ma960309w},
  volume       = {29},
  year         = {1996},
}