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Titration of fatty acids solubilized in catonic, nonionic and anionic micelles: Theory and experiment.

da Silva, Fernando L B ; Bogren, Dan ; Söderman, Olle LU and Jönsson, Bo LU (2002) In The Journal of Physical Chemistry Part B 106(13). p.3515-3522
Abstract
The titration properties of a fatty acid solubilized in different types of micelles, cationic, anionic and nonionic, have been investigated experimentally and theoretically. The solution containing micelles, counterions, and added salt was treated as a dielectric continuum in the Monte Carlo simulations. The dielectric permittivity of the interior of the micelle can have a profound effect on the calculated pK shifts depending on how the dielectric discontinuity is chosen in the model. The simulated results are compared to data from Poisson-Boltzmann calculations and from experiments. The experimentally observed apparent pKa value changes from 7.6 to 4.9 when solubilizing lauric acid in anionic (SDS) and cationic (DoTAC) micelles,... (More)
The titration properties of a fatty acid solubilized in different types of micelles, cationic, anionic and nonionic, have been investigated experimentally and theoretically. The solution containing micelles, counterions, and added salt was treated as a dielectric continuum in the Monte Carlo simulations. The dielectric permittivity of the interior of the micelle can have a profound effect on the calculated pK shifts depending on how the dielectric discontinuity is chosen in the model. The simulated results are compared to data from Poisson-Boltzmann calculations and from experiments. The experimentally observed apparent pKa value changes from 7.6 to 4.9 when solubilizing lauric acid in anionic (SDS) and cationic (DoTAC) micelles, respectively. For the nonionic micelle it is found to be approximately 6.6. A significant ion specificity in the pKa value is observed for the DoTAC and DoTAB systems and surprisingly enough both systems show an upward pK shift. (Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
106
issue
13
pages
3515 - 3522
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000174792600025
  • scopus:0037018572
ISSN
1520-5207
DOI
10.1021/jp012033m
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Physical Chemistry 1 (S) (011001006)
id
d72b50e4-6134-44c9-89c4-c9540b3aeb5d (old id 128663)
date added to LUP
2016-04-01 16:20:48
date last changed
2023-01-04 23:08:18
@article{d72b50e4-6134-44c9-89c4-c9540b3aeb5d,
  abstract     = {{The titration properties of a fatty acid solubilized in different types of micelles, cationic, anionic and nonionic, have been investigated experimentally and theoretically. The solution containing micelles, counterions, and added salt was treated as a dielectric continuum in the Monte Carlo simulations. The dielectric permittivity of the interior of the micelle can have a profound effect on the calculated pK shifts depending on how the dielectric discontinuity is chosen in the model. The simulated results are compared to data from Poisson-Boltzmann calculations and from experiments. The experimentally observed apparent pKa value changes from 7.6 to 4.9 when solubilizing lauric acid in anionic (SDS) and cationic (DoTAC) micelles, respectively. For the nonionic micelle it is found to be approximately 6.6. A significant ion specificity in the pKa value is observed for the DoTAC and DoTAB systems and surprisingly enough both systems show an upward pK shift.}},
  author       = {{da Silva, Fernando L B and Bogren, Dan and Söderman, Olle and Jönsson, Bo}},
  issn         = {{1520-5207}},
  language     = {{eng}},
  number       = {{13}},
  pages        = {{3515--3522}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{The Journal of Physical Chemistry Part B}},
  title        = {{Titration of fatty acids solubilized in catonic, nonionic and anionic micelles: Theory and experiment.}},
  url          = {{http://dx.doi.org/10.1021/jp012033m}},
  doi          = {{10.1021/jp012033m}},
  volume       = {{106}},
  year         = {{2002}},
}