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Monte Carlo Simulations of Complexation between Weak Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte Chain Length and Concentration

Stornes, Morten; Linse, Per LU and Dias, Rita S. LU (2017) In Macromolecules 50(15). p.5978-5988
Abstract

Complexation between multiple weak polyacid chains and a positively charged spherical nanoparticle has been studied by means of Monte Carlo simulations. By considering titration curves, it is found that variations in the polyacid chain length and concentration and the polyacid-to-nanoparticle mixing ratio influence the ionization of the system. For larger mixing ratios and longer chain lengths, the titration curves start to exhibit complex shapes with multiple inflection points. We also find that in some cases it is possible to differentiate between free and adsorbed chains, based on the charge probability distribution and the probability distribution of the gyration radius. Furthermore, the adsorption of weak polyacids has been... (More)

Complexation between multiple weak polyacid chains and a positively charged spherical nanoparticle has been studied by means of Monte Carlo simulations. By considering titration curves, it is found that variations in the polyacid chain length and concentration and the polyacid-to-nanoparticle mixing ratio influence the ionization of the system. For larger mixing ratios and longer chain lengths, the titration curves start to exhibit complex shapes with multiple inflection points. We also find that in some cases it is possible to differentiate between free and adsorbed chains, based on the charge probability distribution and the probability distribution of the gyration radius. Furthermore, the adsorption of weak polyacids has been compared with that of strong polyacids, and the fraction of adsorbed monomers is found to be slightly larger for the strong polyacids. In addition, the fraction of adsorbed chains can be much lower for the weak polyacids due to their ability to concentrate charge in few chains.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Macromolecules
volume
50
issue
15
pages
11 pages
publisher
The American Chemical Society
external identifiers
  • scopus:85027247175
  • wos:000407521900038
ISSN
0024-9297
DOI
10.1021/acs.macromol.7b00844
language
English
LU publication?
yes
id
204c6baf-02c8-4aca-9b84-a5c7b6032e3d
date added to LUP
2017-08-29 13:51:32
date last changed
2017-09-18 11:43:23
@article{204c6baf-02c8-4aca-9b84-a5c7b6032e3d,
  abstract     = {<p>Complexation between multiple weak polyacid chains and a positively charged spherical nanoparticle has been studied by means of Monte Carlo simulations. By considering titration curves, it is found that variations in the polyacid chain length and concentration and the polyacid-to-nanoparticle mixing ratio influence the ionization of the system. For larger mixing ratios and longer chain lengths, the titration curves start to exhibit complex shapes with multiple inflection points. We also find that in some cases it is possible to differentiate between free and adsorbed chains, based on the charge probability distribution and the probability distribution of the gyration radius. Furthermore, the adsorption of weak polyacids has been compared with that of strong polyacids, and the fraction of adsorbed monomers is found to be slightly larger for the strong polyacids. In addition, the fraction of adsorbed chains can be much lower for the weak polyacids due to their ability to concentrate charge in few chains.</p>},
  author       = {Stornes, Morten and Linse, Per and Dias, Rita S.},
  issn         = {0024-9297},
  language     = {eng},
  month        = {08},
  number       = {15},
  pages        = {5978--5988},
  publisher    = {The American Chemical Society},
  series       = {Macromolecules},
  title        = {Monte Carlo Simulations of Complexation between Weak Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte Chain Length and Concentration},
  url          = {http://dx.doi.org/10.1021/acs.macromol.7b00844},
  volume       = {50},
  year         = {2017},
}