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Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10453768" target="_blank" >RIV/00216208:11310/22:10453768 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=1394oLfvzT" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=1394oLfvzT</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.macromol.2c01916" target="_blank" >10.1021/acs.macromol.2c01916</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks

  • Original language description

    We used computer simulations to study the equilibrium swelling of weak (pH-responsive) polyelectrolyte hydrogels as a function of pH and salt concentration in a supernatant solution. Our simulations were designed to represent recently synthesized gels composed of tetrapoly(acrylic acid) and tetrapoly(ethylene glycol) stars. To model the ionization equilibrium of the weak acid groups and the exchange of small ions with the reservoir, we applied the recently developed grand reaction Monte Carlo method. We showed that the ionization of these gels as a function of the pH significantly deviates from the ideal Henderson-Hasselbalch equation due to two main contributions: (1) electrostatic interactions and (2) Donnan partitioning of small ions. The first contribution dominates in the gels composed of alternating neutral and acidic blocks, contrasting with our previous observations that both contributions are comparably strong in hydrogels composed of homogeneously distributed weak acid groups. We also critically examined the counterion condensation argument, previously invoked to explain why the experimentally observed swelling was lower than predicted by theory. Thus, a detailed analysis of the simulations allowed us to understand which of the above effects dominates in different systems and why, thereby allowing us to identify the correct physical origin of the deviations from ideal swelling. Such an understanding is important not only for correctly interpreting experimental measurements but also for designing polyelectrolyte gels tailored to exhibit specific swelling response to pH and salt concentration.

  • 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

    10404 - Polymer science

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

    2022

  • 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

    1520-5835

  • Volume of the periodical

    55

  • Issue of the periodical within the volume

    23

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    10751-10760

  • UT code for WoS article

    000887467600001

  • EID of the result in the Scopus database

    2-s2.0-85142625856