All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

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

  • 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/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

  • 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