Modeling of Polyelectrolyte Gels in Equilibrium with Salt Solutions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10315420" target="_blank" >RIV/00216208:11310/15:10315420 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.macromol.5b01428" target="_blank" >http://dx.doi.org/10.1021/acs.macromol.5b01428</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.macromol.5b01428" target="_blank" >10.1021/acs.macromol.5b01428</a>
Alternative languages
Result language
angličtina
Original language name
Modeling of Polyelectrolyte Gels in Equilibrium with Salt Solutions
Original language description
We use hybrid molecular dynamics/Monte Carlo simulations and coarse-grained polymer models to study the swelling of polyelectrolyte gels in salt solutions. Besides existing industrial applications, such gels have been recently proposed as a promising agent for water desalination. We employ the semi-grand canonical ensemble to investigate partitioning of the salt between the bulk solution and the gel and the salt-induced deswelling of the gels under free swelling equilibrium and under compression. We compare our findings to the analytic model of Katchalsky and Michaeli which explicitly accounts for electrostatic effects. The partitioning of small ions predicted by the model well captures the deviations from the simple Donnan approximation observed in the simulation data. In contrast, the original model highly overestimates the gel swelling, predicting even chain stretching beyond contour length. With a modified model, where we replace the Gaussian elasticity with the Langevin function f
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Macromolecules
ISSN
0024-9297
e-ISSN
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Volume of the periodical
48
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
7698-7708
UT code for WoS article
000363914000035
EID of the result in the Scopus database
2-s2.0-84945571395