Multivalent counterions accumulate in star-like polyelectrolytes and collapse the polymer in spite of increasing its ionization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419518" target="_blank" >RIV/00216208:11310/20:10419518 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=h_u_ME3lXl" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=h_u_ME3lXl</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9sm02318f" target="_blank" >10.1039/c9sm02318f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multivalent counterions accumulate in star-like polyelectrolytes and collapse the polymer in spite of increasing its ionization

Popis výsledku v původním jazyce

We used computer simulations to explore the dissociative and conformational behaviour of branched weak polyelectrolytes with multivalent counterions. We compared simulated titration curves and chain sizes in the presence of added salt of various valencies, keeping the total charge of salt constant. We showed that multivalent counterions enhance ionization of the weak polyelectrolytes, in spite of collapsing of the chains. We provided evidence that such an effect is absent in systems with only monovalent counterions at the same ionic strength, and thus cannot be attributed to electrostatic screening. We attributed it to strong ion-ion correlations that we quantified by comparing potentials of mean force with the mean electrostatic potentials. Finally, we used the partition coefficient to quantify the ability of star-like polyelectrolytes to capture multivalent ions, that is important for water-treatment applications. Our work provides fundamental understanding of the mechanism of polyelectrolyte collapse and ionization response upon addition of multivalent ions.

Název v anglickém jazyce

Multivalent counterions accumulate in star-like polyelectrolytes and collapse the polymer in spite of increasing its ionization

Popis výsledku anglicky

We used computer simulations to explore the dissociative and conformational behaviour of branched weak polyelectrolytes with multivalent counterions. We compared simulated titration curves and chain sizes in the presence of added salt of various valencies, keeping the total charge of salt constant. We showed that multivalent counterions enhance ionization of the weak polyelectrolytes, in spite of collapsing of the chains. We provided evidence that such an effect is absent in systems with only monovalent counterions at the same ionic strength, and thus cannot be attributed to electrostatic screening. We attributed it to strong ion-ion correlations that we quantified by comparing potentials of mean force with the mean electrostatic potentials. Finally, we used the partition coefficient to quantify the ability of star-like polyelectrolytes to capture multivalent ions, that is important for water-treatment applications. Our work provides fundamental understanding of the mechanism of polyelectrolyte collapse and ionization response upon addition of multivalent ions.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

<a href="/cs/project/GJ17-02411Y" target="_blank" >GJ17-02411Y: Modelování responzivních polymerních gelů na různých škálách</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Soft Matter

ISSN

1744-683X

e-ISSN

—

Svazek periodika

16

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

1047-1055

Kód UT WoS článku

000510894800017

EID výsledku v databázi Scopus

2-s2.0-85078685613