About: Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes

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About: Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://pubs.acs.org/doi/pdf/10.1021/ma500377y
Description	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 approximate numerical 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 and dissociation 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 inter-arm contributions to interactions enables us to understand the transition in behavior from linear to starlike chain topology. 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 approximate numerical 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 and dissociation 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 inter-arm contributions to interactions enables us to understand the transition in behavior from linear to starlike chain topology. (en)
Title	Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes (en)
skos:prefLabel	Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes Modeling of Ionization and Conformations of Starlike Weak Polyelectrolytes (en)
skos:notation	RIV/00216208:11310/14:10218523!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP106/12/0143), P(GC14-23288J), P(LK21302)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Limpouchová, Zuzana Procházka, Karel Košovan, Peter Uhlík, Filip
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	29824
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/14:10218523
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	BRUSHES; POLYMERS; AQUEOUS-SOLUTIONS; CHARGE-DISTRIBUTION; POLY(ACRYLIC ACID); ANNEALED POLYELECTROLYTES; TITRATING POLYELECTROLYTES; BRANCHED POLYELECTROLYTES; CONSISTENT-FIELD THEORY; MONTE-CARLO SIMULATIONS (en)
http://linked.open.../riv/klicoveSlovo	ANNEALED POLYELECTROLYTES BRANCHED POLYELECTROLYTES BRUSHES CHARGE-DISTRIBUTION CONSISTENT-FIELD THEORY POLY(ACRYLIC ACID) TITRATING POLYELECTROLYTES MONTE-CARLO SIMULATIONS AQUEOUS-SOLUTIONS POLYMERS
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[47984980CAD4]
http://linked.open...i/riv/nazevZdroje	Macromolecules
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Interactions and dynamics in polymer nanostructures Simulations of weak polyelectrolytes: Interplay of acid-base equilibria, ion correlations and polymer topology Conformational behavior and (co)self-assembly of new double-hydrophilic and amphiphilic block polyelectrolytes. Thermodynamic and kinetic aspects.
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	47
http://linked.open...iv/tvurceVysledku	Uhlík, Filip Košovan, Peter Limpouchová, Zuzana Procházka, Karel Borisov, Oleg V. Leermakers, Frans A. M.
http://linked.open...ain/vavai/riv/wos	000338089400028
issn	0024-9297
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ma500377y
http://localhost/t...ganizacniJednotka	11310

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