Local pH and effective pK(A) of weak polyelectrolytes - insights from computer simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368258" target="_blank" >RIV/00216208:11310/17:10368258 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c7cp00265c" target="_blank" >http://dx.doi.org/10.1039/c7cp00265c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7cp00265c" target="_blank" >10.1039/c7cp00265c</a>
Alternative languages
Result language
angličtina
Original language name
Local pH and effective pK(A) of weak polyelectrolytes - insights from computer simulations
Original language description
In this work we study the titration behavior of weak polyelectrolytes by computer simulations. We analyze the local pH near the chains at various conditions and provide molecular-level insight which complements the recent experimental determination of this quantity. Next, we analyze the non-ideal titration behaviour of weak polyelectrolytes in solution, calculate the effective ionization constant and compare the simulation results with theoretical predictions. In contrast with the universal behaviour with respect to chain length, we find non-universality and deviations from theory with respect to polymer concentration and permittivity of the solvent. The latter we explain in terms of counterion condensation and ion correlation effects, which lead to reversal of the non-ideal titration behaviour at very low permittivities. We discuss the impact of these findings on the interpretation of experimental results.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GC14-23288J" target="_blank" >GC14-23288J: Simulations of weak polyelectrolytes: Interplay of acid-base equilibria, ion correlations and polymer topology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
19
Issue of the periodical within the volume
22
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
14376-14387
UT code for WoS article
000403327200018
EID of the result in the Scopus database
2-s2.0-85021385494