Self-assembly and Co-assembly of Block Polyelectrolytes in Aqueous Solutions. Dissipative Particle Dynamics with Explicit Electrostatics.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00467750" target="_blank" >RIV/67985858:_____/16:00467750 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/16:10332093 RIV/44555601:13440/16:43888233

Výsledek na webu

<a href="http://dx.doi.org/10.1080/00268976.2016.1225130" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1225130</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2016.1225130" target="_blank" >10.1080/00268976.2016.1225130</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Self-assembly and Co-assembly of Block Polyelectrolytes in Aqueous Solutions. Dissipative Particle Dynamics with Explicit Electrostatics.

Popis výsledku v původním jazyce

This topical review outlines the principles of dissipative particle dynamics (DPD) and discusses its use for studying electrically charged systems – particularly its application for investigation of the selfassembly of polyelectrolytes in aqueous solutions. Special emphasis is placed onDPD with incorporation of explicit electrostatic forces (DPD-E). At present, this empoweredmethod is being used by only a few research groups and most studies of polyelectrolyte self-assembly are based on the implicit solventnionic strength’approach which completely ignores electrostatics. The inclusion of electrostatics in the DPD machinery not only complicates the calculations and considerably slows down the simulation run, but it also generates some problems of primary importance that have to be solved prior to employing DPD-E to study practically important systems. In the introductory parts, we describe the principles of DPD-E, analyse all the problematic issues and show how they can be resolved or overcome. The later parts demonstrate the successful application of DPD-E. We discuss papers that study the self-assembling behaviour of two different practically important systems and show that they not only closely reproduce all the decisive features of the behaviour, but also reveal new details that are difficult to access for experimentalists. The topical review shows that the tedious calculations areworthwhile: (1) DPD-E simulations are concernedwith the true principles of the behaviour of polyelectrolyte systems and therefore provide reliable data and (2) the practically important advantage of computer simulations, i.e. their predictive power (at the level of the employed coarse-graining), which is a questionable aspect in simulations that use physically impoverished models, is not endangered in the case of DPD-E.n

Název v anglickém jazyce

Self-assembly and Co-assembly of Block Polyelectrolytes in Aqueous Solutions. Dissipative Particle Dynamics with Explicit Electrostatics.

Popis výsledku anglicky

This topical review outlines the principles of dissipative particle dynamics (DPD) and discusses its use for studying electrically charged systems – particularly its application for investigation of the selfassembly of polyelectrolytes in aqueous solutions. Special emphasis is placed onDPD with incorporation of explicit electrostatic forces (DPD-E). At present, this empoweredmethod is being used by only a few research groups and most studies of polyelectrolyte self-assembly are based on the implicit solventnionic strength’approach which completely ignores electrostatics. The inclusion of electrostatics in the DPD machinery not only complicates the calculations and considerably slows down the simulation run, but it also generates some problems of primary importance that have to be solved prior to employing DPD-E to study practically important systems. In the introductory parts, we describe the principles of DPD-E, analyse all the problematic issues and show how they can be resolved or overcome. The later parts demonstrate the successful application of DPD-E. We discuss papers that study the self-assembling behaviour of two different practically important systems and show that they not only closely reproduce all the decisive features of the behaviour, but also reveal new details that are difficult to access for experimentalists. The topical review shows that the tedious calculations areworthwhile: (1) DPD-E simulations are concernedwith the true principles of the behaviour of polyelectrolyte systems and therefore provide reliable data and (2) the practically important advantage of computer simulations, i.e. their predictive power (at the level of the employed coarse-graining), which is a questionable aspect in simulations that use physically impoverished models, is not endangered in the case of DPD-E.n

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Svazek periodika

114

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

16

Strana od-do

3077-3092

Kód UT WoS článku

000389648800001

EID výsledku v databázi Scopus

2-s2.0-85002825806