Local pH and effective pK(A) of weak polyelectrolytes - insights from computer simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368258" target="_blank" >RIV/00216208:11310/17:10368258 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c7cp00265c" target="_blank" >http://dx.doi.org/10.1039/c7cp00265c</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c7cp00265c" target="_blank" >10.1039/c7cp00265c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Local pH and effective pK(A) of weak polyelectrolytes - insights from computer simulations

Popis výsledku v původním jazyce

In this work we study the titration behavior of weak polyelectrolytes by computer simulations. We analyze the local pH near the chains at various conditions and provide molecular-level insight which complements the recent experimental determination of this quantity. Next, we analyze the non-ideal titration behaviour of weak polyelectrolytes in solution, calculate the effective ionization constant and compare the simulation results with theoretical predictions. In contrast with the universal behaviour with respect to chain length, we find non-universality and deviations from theory with respect to polymer concentration and permittivity of the solvent. The latter we explain in terms of counterion condensation and ion correlation effects, which lead to reversal of the non-ideal titration behaviour at very low permittivities. We discuss the impact of these findings on the interpretation of experimental results.

Název v anglickém jazyce

Local pH and effective pK(A) of weak polyelectrolytes - insights from computer simulations

Popis výsledku anglicky

In this work we study the titration behavior of weak polyelectrolytes by computer simulations. We analyze the local pH near the chains at various conditions and provide molecular-level insight which complements the recent experimental determination of this quantity. Next, we analyze the non-ideal titration behaviour of weak polyelectrolytes in solution, calculate the effective ionization constant and compare the simulation results with theoretical predictions. In contrast with the universal behaviour with respect to chain length, we find non-universality and deviations from theory with respect to polymer concentration and permittivity of the solvent. The latter we explain in terms of counterion condensation and ion correlation effects, which lead to reversal of the non-ideal titration behaviour at very low permittivities. We discuss the impact of these findings on the interpretation of experimental results.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GC14-23288J" target="_blank" >GC14-23288J: Simulace slabých polyelektrolytů: Souhra acidobazických rovnováh, korelací mezi ionty a topologie polymerů</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

14376-14387

Kód UT WoS článku

000403327200018

EID výsledku v databázi Scopus

2-s2.0-85021385494