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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

  • Czech description

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

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

  • 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