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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

  • Czech description

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