Simulations of ionization equilibria in weak polyelectrolyte solutions and gels
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10403749" target="_blank" >RIV/00216208:11310/19:10403749 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=63yGlBbB9D" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=63yGlBbB9D</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8sm02085j" target="_blank" >10.1039/c8sm02085j</a>
Alternative languages
Result language
angličtina
Original language name
Simulations of ionization equilibria in weak polyelectrolyte solutions and gels
Original language description
This article recapitulates the state of the art regarding simulations of ionization equilibria of weak polyelectrolyte solutions and gels. We start out by reviewing the essential thermodynamics of ionization and show how the weak polyelectrolyte ionization differs from the ionization of simple weak acids and bases. Next, we describe simulation methods for ionization reactions, focusing on two methods: the constant-pH ensemble and the reaction ensemble. After discussing the advantages and limitations of both methods, we review the existing simulation literature. We discuss coarse-grained simulations of weak polyelectrolytes with respect to ionization equilibria, conformational properties, and the effects of salt, both in good and poor solvent conditions. This is followed by a discussion of branched star-like weak polyelectrolytes and weak polyelectrolyte gels. At the end we touch upon the interactions of weak polyelectrolytes with other polymers, surfaces, nanoparticles and proteins. Although proteins are an important class of weak polyelectrolytes, we explicitly exclude simulations of protein ionization equilibria, unless they involve protein-polyelectrolyte interactions. Finally, we try to identify gaps and open problems in the existing simulation literature, and propose challenges for future development.
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
10404 - Polymer science
Result continuities
Project
<a href="/en/project/GJ17-02411Y" target="_blank" >GJ17-02411Y: Multiscale modeling of responsive polymer gels</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Soft Matter
ISSN
1744-683X
e-ISSN
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Volume of the periodical
15
Issue of the periodical within the volume
6
Country of publishing house
GB - UNITED KINGDOM
Number of pages
31
Pages from-to
1155-1185
UT code for WoS article
000459588200005
EID of the result in the Scopus database
2-s2.0-85061120872