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Simulations of the Titration of Linear Polyelectrolytes with Explicit Simple Ions: Comparisons with Screened Coulomb Models and Experiments

Ullner, Magnus LU and Woodward, Clifford E. (2000) In Macromolecules 33(19). p.7144-7156
Abstract
Monte Carlo simulations of linear, weak polyacids and explicit simple ions have been performed in a spherical cell model to study the shift in the apparent dissociation constant. The simulations are performed in a canonical ensemble with the apparent dissociation constant calculated in a procedure based on Widom’s particle-insertion method. The effects of model parameters are discussed, for example, the influence of various distances of closest approach, and the results are compared to experiments as well as simulations with effective pair-potentials between monomers, both the screened Coulomb potential and an extended version that takes into account a distance of closest approach between monomers and simple ions. Results of the latter... (More)
Monte Carlo simulations of linear, weak polyacids and explicit simple ions have been performed in a spherical cell model to study the shift in the apparent dissociation constant. The simulations are performed in a canonical ensemble with the apparent dissociation constant calculated in a procedure based on Widom’s particle-insertion method. The effects of model parameters are discussed, for example, the influence of various distances of closest approach, and the results are compared to experiments as well as simulations with effective pair-potentials between monomers, both the screened Coulomb potential and an extended version that takes into account a distance of closest approach between monomers and simple ions. Results of the latter potential are also compared to the experimental data, which are from poly(acrylic acid), poly-D,L-glutamic acid and carboxymethyl cellulose. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Macromolecules
volume
33
issue
19
pages
13 pages
publisher
The American Chemical Society
external identifiers
  • scopus:0034270154
ISSN
0024-9297
language
English
LU publication?
no
id
ea027f15-8982-42d7-947b-ab9091e77f89
date added to LUP
2018-03-01 21:34:42
date last changed
2018-08-05 04:48:06
@article{ea027f15-8982-42d7-947b-ab9091e77f89,
  abstract     = {Monte Carlo simulations of linear, weak polyacids and explicit simple ions have been performed in a spherical cell model to study the shift in the apparent dissociation constant. The simulations are performed in a canonical ensemble with the apparent dissociation constant calculated in a procedure based on Widom’s particle-insertion method. The effects of model parameters are discussed, for example, the influence of various distances of closest approach, and the results are compared to experiments as well as simulations with effective pair-potentials between monomers, both the screened Coulomb potential and an extended version that takes into account a distance of closest approach between monomers and simple ions. Results of the latter potential are also compared to the experimental data, which are from poly(acrylic acid), poly-D,L-glutamic acid and carboxymethyl cellulose.},
  author       = {Ullner, Magnus and Woodward, Clifford E.},
  issn         = {0024-9297},
  language     = {eng},
  number       = {19},
  pages        = {7144--7156},
  publisher    = {The American Chemical Society},
  series       = {Macromolecules},
  title        = {Simulations of the Titration of Linear Polyelectrolytes with Explicit Simple Ions: Comparisons with Screened Coulomb Models and Experiments},
  volume       = {33},
  year         = {2000},
}