Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10218523" target="_blank" >RIV/00216208:11310/14:10218523 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/pdf/10.1021/ma500377y" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/ma500377y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ma500377y" target="_blank" >10.1021/ma500377y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes

Popis výsledku v původním jazyce

The target of this work is to study conformational properties of starlike polyelectrolytes with pH-sensitive (annealed) dissociation in salt-free solutions. We confront hybrid Monte Carlo (HMC) simulations with computationally less expensive approximatenumerical self-consistentfield (SCF) calculations and with analytical theories. We demonstrate when the meanfi-eld results are reliable and their advantage over MC in terms of efficiency can be exploited and when not. In the interior of the star, where inter-arm interactions dominate over intra-arm ones, the mean-field approximation works well and SCF agrees with the MC results. Intra-arm interactions dominate at star periphery, and their role is underestimated by the mean field. Here, conformations anddissociation resemble those of linear polyelectrolytes. Consequently,the dissociation profile along the chain contour is qualitatively different between MC and SCF. Comparison of the two methodsand a distinction between intra-arm and int

Název v anglickém jazyce

Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes

Popis výsledku anglicky

The target of this work is to study conformational properties of starlike polyelectrolytes with pH-sensitive (annealed) dissociation in salt-free solutions. We confront hybrid Monte Carlo (HMC) simulations with computationally less expensive approximatenumerical self-consistentfield (SCF) calculations and with analytical theories. We demonstrate when the meanfi-eld results are reliable and their advantage over MC in terms of efficiency can be exploited and when not. In the interior of the star, where inter-arm interactions dominate over intra-arm ones, the mean-field approximation works well and SCF agrees with the MC results. Intra-arm interactions dominate at star periphery, and their role is underestimated by the mean field. Here, conformations anddissociation resemble those of linear polyelectrolytes. Consequently,the dissociation profile along the chain contour is qualitatively different between MC and SCF. Comparison of the two methodsand a distinction between intra-arm and int

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Macromolecules

ISSN

0024-9297

e-ISSN

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Svazek periodika

47

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

4004-4016

Kód UT WoS článku

000338089400028

EID výsledku v databázi Scopus

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