Explaining Giant Apparent pKa Shifts in Weak Polyelectrolyte Brushes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10471107" target="_blank" >RIV/00216208:11310/23:10471107 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=f_2li7QVur" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=f_2li7QVur</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevLett.131.168101" target="_blank" >10.1103/PhysRevLett.131.168101</a>
Alternative languages
Result language
angličtina
Original language name
Explaining Giant Apparent pKa Shifts in Weak Polyelectrolyte Brushes
Original language description
Recent experiments on weak polyelectrolyte brushes found marked shifts in the effective pKa that are linear in the logarithm of the salt concentration. Comparing explicit-particle simulations with mean-field calculations we show that for high grafting densities the salt concentration effect can be explained using the ideal Donnan theory, but for low grafting densities the full shift is due to a combination of the Donnan effect and the polyelectrolyte effect. The latter originates from electrostatic correlations that are neglected in the Donnan picture and that are only approximately included in the mean-field theory. Moreover, we demonstrate that the magnitude of the polyelectrolyte effect is almost invariant with respect to salt concentration but depends on the grafting density of the brush. This invariance is due to a complex cancellation of multiple effects. Based on our results, we show how the experimentally determined pKa shifts may be used to infer the grafting density of brushes, a parameter that is difficult to measure directly.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GC21-31978J" target="_blank" >GC21-31978J: Simulations of reaction equilibria in polymer systems - method development and applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Letters
ISSN
0031-9007
e-ISSN
1079-7114
Volume of the periodical
131
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
168101
UT code for WoS article
001105904700003
EID of the result in the Scopus database
2-s2.0-85175819798